============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 29 1.040 23.249 27.399 11.399 -99.200 -91.000 TRP6 29 1.020 23.225 26.047 9.483 -99.200 -91.000 HIS 31 0.900 26.117 21.543 17.986 -99.200 -91.000 HIS 42 0.900 14.238 17.579 0.782 -99.200 -91.000 HIS 50 0.900 22.313 36.354 9.291 -99.200 -91.000 TYR 54 0.840 20.695 29.980 8.347 -99.200 -91.000 TYR 69 0.840 -0.289 35.038 6.774 -99.200 -91.000 TRP 87 1.040 3.690 12.177 7.604 -99.200 -91.000 TRP6 87 1.020 2.468 12.747 9.553 -99.200 -91.000 PHE 88 1.000 6.675 19.490 5.038 -99.200 -91.000 PHE 90 1.000 7.619 22.579 10.166 -99.200 -91.000 TYR 97 0.840 23.360 19.918 24.075 -99.200 -91.000 HIS 108 0.900 5.170 3.711 19.110 -99.200 -91.000 TRP 117 1.040 3.269 20.219 21.713 -99.200 -91.000 TRP6 117 1.020 0.946 20.106 21.278 -99.200 -91.000 HIS 119 0.900 5.371 18.588 28.900 -99.200 -91.000 HIS 125 0.900 11.108 22.441 24.552 -99.200 -91.000 TYR 142 0.840 -4.290 29.904 14.763 -99.200 -91.000 PHE 153 1.000 -2.590 25.239 13.176 -99.200 -91.000 HIS 160 0.900 -0.860 13.268 20.956 -99.200 -91.000 PHE 164 1.000 10.421 12.992 22.273 -99.200 -91.000 HIS 167 0.900 14.141 10.595 24.565 -99.200 -91.000 PHE 171 1.000 13.453 17.237 23.273 -99.200 -91.000 TRP 183 1.040 23.732 24.304 28.286 -99.200 -91.000 TRP6 183 1.020 23.371 22.148 29.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fr9A1 ASN 2 HA -0.02 -0.02 0.19 -0.75 4.76 4.16 1fr9A1 LEU 3 H -0.04 0.15 0.10 -0.55 8.37 8.03 1fr9A1 LEU 3 HA -0.07 0.08 0.43 -0.75 4.35 4.04 1fr9A1 LEU 3 HB2 -0.05 0.02 0.03 -0.04 1.64 1.61 1fr9A1 LEU 3 HB3 -0.08 0.01 -0.02 -0.04 1.64 1.50 1fr9A1 LEU 3 HG -0.07 -0.01 0.04 -0.04 1.64 1.56 1fr9A1 LEU 3 HD13 -0.08 0.00 -0.15 -0.04 0.93 0.66 1fr9A1 LEU 3 HD23 -0.17 0.01 -0.05 -0.04 0.89 0.64 1fr9A1 MET 4 H -0.02 0.04 -0.24 -0.55 8.47 7.70 1fr9A1 MET 4 HA -0.01 0.28 0.55 -0.75 4.52 4.59 1fr9A1 MET 4 HB2 -0.01 0.02 0.10 -0.04 2.15 2.22 1fr9A1 MET 4 HB3 -0.00 -0.04 -0.04 -0.04 2.03 1.90 1fr9A1 MET 4 HG2 0.01 -0.11 -0.18 -0.04 2.63 2.31 1fr9A1 MET 4 HG3 0.00 0.11 -0.27 -0.04 2.56 2.37 1fr9A1 MET 4 HE3 0.00 0.04 -0.06 -0.04 2.10 2.05 1fr9A1 THR 5 H -0.01 0.38 -0.38 -0.55 8.28 7.72 1fr9A1 THR 5 HA 0.01 0.14 1.01 -0.75 4.39 4.80 1fr9A1 THR 5 HB -0.00 -0.03 0.18 -0.04 4.32 4.43 1fr9A1 THR 5 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 1fr9A1 THR 6 H -0.01 0.38 -0.13 -0.55 8.28 7.97 1fr9A1 THR 6 HA 0.02 0.20 1.09 -0.75 4.39 4.95 1fr9A1 THR 6 HB 0.09 -0.09 0.11 -0.04 4.32 4.38 1fr9A1 THR 6 HG23 0.01 0.06 -0.12 -0.04 1.22 1.13 1fr9A1 ILE 7 H -0.01 0.39 0.10 -0.55 8.25 8.17 1fr9A1 ILE 7 HA 0.02 0.21 0.94 -0.75 4.18 4.59 1fr9A1 ILE 7 HB -0.04 0.04 0.01 -0.04 1.89 1.87 1fr9A1 ILE 7 HG12 -0.15 0.01 -0.18 -0.04 1.49 1.12 1fr9A1 ILE 7 HG13 -0.12 -0.05 -0.16 -0.04 1.21 0.84 1fr9A1 ILE 7 HG23 0.00 -0.02 -0.42 -0.04 0.93 0.45 1fr9A1 ILE 7 HD13 -0.19 -0.02 -0.12 -0.04 0.88 0.51 1fr9A1 THR 8 H -0.22 0.67 0.28 -0.55 8.28 8.46 1fr9A1 THR 8 HA 0.02 0.28 0.82 -0.75 4.39 4.76 1fr9A1 THR 8 HB -0.31 -0.01 0.14 -0.04 4.32 4.10 1fr9A1 THR 8 HG23 0.07 0.01 -0.23 -0.04 1.22 1.03 1fr9A1 GLY 9 H -0.03 0.62 0.39 -0.55 8.43 8.86 1fr9A1 GLY 9 HA2 -0.03 0.13 0.66 -0.51 4.01 4.26 1fr9A1 GLY 9 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 1fr9A1 VAL 10 H -0.03 0.59 0.31 -0.55 8.24 8.56 1fr9A1 VAL 10 HA -0.01 0.33 0.99 -0.75 4.13 4.69 1fr9A1 VAL 10 HB -0.19 -0.07 0.02 -0.04 2.12 1.84 1fr9A1 VAL 10 HG13 0.17 -0.03 -0.32 -0.04 0.97 0.74 1fr9A1 VAL 10 HG23 -0.16 0.03 -0.37 -0.04 0.95 0.41 1fr9A1 VAL 11 H 0.03 0.61 0.31 -0.55 8.24 8.64 1fr9A1 VAL 11 HA 0.08 0.31 0.88 -0.75 4.13 4.64 1fr9A1 VAL 11 HB 0.02 -0.08 0.14 -0.04 2.12 2.16 1fr9A1 VAL 11 HG13 0.13 0.00 -0.21 -0.04 0.97 0.85 1fr9A1 VAL 11 HG23 0.15 0.04 -0.10 -0.04 0.95 1.01 1fr9A1 LEU 12 H 0.08 0.77 0.22 -0.55 8.37 8.89 1fr9A1 LEU 12 HA -0.00 0.07 0.78 -0.75 4.35 4.44 1fr9A1 LEU 12 HB2 0.04 -0.03 0.06 -0.04 1.64 1.67 1fr9A1 LEU 12 HB3 -0.01 -0.11 0.06 -0.04 1.64 1.54 1fr9A1 LEU 12 HG 0.21 0.09 -0.10 -0.04 1.64 1.80 1fr9A1 LEU 12 HD13 -0.07 0.00 -0.05 -0.04 0.93 0.78 1fr9A1 LEU 12 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.73 1fr9A1 ALA 13 H -0.15 0.71 0.28 -0.55 8.40 8.70 1fr9A1 ALA 13 HA -0.07 0.05 0.71 -0.75 4.34 4.27 1fr9A1 ALA 13 HB3 -0.55 0.03 0.06 -0.04 1.41 0.92 1fr9A1 GLY 14 H -0.08 0.07 -0.13 -0.55 8.43 7.74 1fr9A1 GLY 14 HA2 -0.03 -0.06 0.30 -0.51 4.01 3.72 1fr9A1 GLY 14 HA3 -0.02 0.23 0.92 -0.51 4.01 4.63 1fr9A1 GLY 15 H -0.04 0.10 0.09 -0.55 8.43 8.03 1fr9A1 GLY 15 HA2 -0.05 0.12 0.61 -0.51 4.01 4.18 1fr9A1 GLY 15 HA3 -0.04 0.04 0.25 -0.51 4.01 3.75 1fr9A1 LYS 16 H -0.04 0.13 0.02 -0.55 8.42 7.98 1fr9A1 LYS 16 HA -0.04 0.12 0.23 -0.75 4.32 3.88 1fr9A1 LYS 16 HB2 -0.04 0.03 0.06 -0.04 1.87 1.88 1fr9A1 LYS 16 HB3 -0.04 0.06 0.06 -0.04 1.79 1.83 1fr9A1 LYS 16 HG2 -0.05 0.03 0.00 -0.04 1.46 1.41 1fr9A1 LYS 16 HG3 -0.05 -0.06 0.07 -0.04 1.46 1.38 1fr9A1 LYS 16 HD2 -0.04 0.01 0.02 -0.04 1.69 1.63 1fr9A1 LYS 16 HD3 -0.04 0.02 0.02 -0.04 1.68 1.64 1fr9A1 LYS 16 HE2 -0.05 0.04 0.04 -0.04 2.99 2.99 1fr9A1 LYS 16 HE3 -0.04 -0.00 0.06 -0.04 2.99 2.96 1fr9A1 ASP 24 H 0.41 0.07 0.10 -0.55 8.40 8.44 1fr9A1 ASP 24 HA 0.12 0.01 0.40 -0.75 4.63 4.40 1fr9A1 ASP 24 HB2 0.25 0.01 0.12 -0.04 2.71 3.05 1fr9A1 ASP 24 HB3 0.19 -0.03 0.09 -0.04 2.70 2.91 1fr9A1 LYS 25 H 0.08 0.12 0.27 -0.55 8.42 8.33 1fr9A1 LYS 25 HA 0.07 0.14 0.51 -0.75 4.32 4.27 1fr9A1 LYS 25 HB2 0.06 -0.02 0.09 -0.04 1.87 1.96 1fr9A1 LYS 25 HB3 0.05 0.05 0.19 -0.04 1.79 2.04 1fr9A1 LYS 25 HG2 0.06 -0.13 0.06 -0.04 1.46 1.42 1fr9A1 LYS 25 HG3 0.06 0.02 -0.28 -0.04 1.46 1.22 1fr9A1 LYS 25 HD2 0.05 0.04 -0.10 -0.04 1.69 1.64 1fr9A1 LYS 25 HD3 0.04 -0.03 0.08 -0.04 1.68 1.73 1fr9A1 LYS 25 HE2 0.04 0.03 0.02 -0.04 2.99 3.04 1fr9A1 LYS 25 HE3 0.04 0.01 0.16 -0.04 2.99 3.15 1fr9A1 GLY 26 H 0.13 0.04 -0.29 -0.55 8.43 7.76 1fr9A1 GLY 26 HA2 0.16 0.13 0.38 -0.51 4.01 4.17 1fr9A1 GLY 26 HA3 0.24 0.02 0.24 -0.51 4.01 3.99 1fr9A1 LEU 27 H 0.14 0.62 -0.62 -0.55 8.37 7.97 1fr9A1 LEU 27 HA 0.38 0.04 0.67 -0.75 4.35 4.69 1fr9A1 LEU 27 HB2 0.02 0.13 -0.04 -0.04 1.64 1.71 1fr9A1 LEU 27 HB3 0.03 -0.05 0.06 -0.04 1.64 1.63 1fr9A1 LEU 27 HG 0.02 0.02 0.00 -0.04 1.64 1.63 1fr9A1 LEU 27 HD13 -0.51 0.00 -0.02 -0.04 0.93 0.37 1fr9A1 LEU 27 HD23 -0.15 -0.02 -0.05 -0.04 0.89 0.62 1fr9A1 LEU 28 H 0.10 0.50 -0.18 -0.55 8.37 8.24 1fr9A1 LEU 28 HA 0.04 0.02 0.46 -0.75 4.35 4.12 1fr9A1 LEU 28 HB2 0.05 0.06 0.06 -0.04 1.64 1.78 1fr9A1 LEU 28 HB3 0.04 -0.00 -0.02 -0.04 1.64 1.62 1fr9A1 LEU 28 HG 0.05 0.03 0.11 -0.04 1.64 1.79 1fr9A1 LEU 28 HD13 0.05 -0.01 0.02 -0.04 0.93 0.94 1fr9A1 LEU 28 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1fr9A1 GLU 29 H 0.03 0.10 0.11 -0.55 8.60 8.30 1fr9A1 GLU 29 HA 0.03 0.18 0.12 -0.75 4.29 3.86 1fr9A1 GLU 29 HB2 0.02 -0.02 -0.00 -0.04 2.09 2.04 1fr9A1 GLU 29 HB3 0.02 -0.15 -0.34 -0.04 1.99 1.48 1fr9A1 GLU 29 HG2 -0.00 0.09 -0.25 -0.04 2.34 2.13 1fr9A1 GLU 29 HG3 -0.01 0.03 -0.40 -0.04 2.34 1.92 1fr9A1 LEU 30 H 0.09 0.91 0.14 -0.55 8.37 8.97 1fr9A1 LEU 30 HA 0.04 0.07 0.71 -0.75 4.35 4.42 1fr9A1 LEU 30 HB2 -0.09 -0.01 0.01 -0.04 1.64 1.51 1fr9A1 LEU 30 HB3 -0.21 0.10 0.11 -0.04 1.64 1.60 1fr9A1 LEU 30 HG -0.11 0.02 -0.26 -0.04 1.64 1.24 1fr9A1 LEU 30 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.87 1fr9A1 LEU 30 HD23 -0.64 0.01 -0.07 -0.04 0.89 0.14 1fr9A1 ASN 31 H 0.07 0.14 0.05 -0.55 8.53 8.24 1fr9A1 ASN 31 HA 0.06 -0.01 0.32 -0.75 4.76 4.37 1fr9A1 ASN 31 HB2 0.15 0.19 -0.09 -0.04 2.88 3.08 1fr9A1 ASN 31 HB3 0.08 0.03 0.19 -0.04 2.79 3.04 1fr9A1 ASN 31 HD21 0.16 0.15 -0.04 -0.04 7.03 7.26 1fr9A1 ASN 31 HD22 0.15 0.07 -0.08 -0.04 7.74 7.84 1fr9A1 GLY 32 H 0.04 -0.00 -0.49 -0.55 8.43 7.43 1fr9A1 GLY 32 HA2 0.01 -0.04 0.19 -0.51 4.01 3.66 1fr9A1 GLY 32 HA3 0.00 0.14 0.41 -0.51 4.01 4.05 1fr9A1 LYS 33 H 0.06 0.48 -0.42 -0.55 8.42 7.98 1fr9A1 LYS 33 HA -0.13 0.19 0.83 -0.75 4.32 4.45 1fr9A1 LYS 33 HB2 -0.22 0.02 -0.14 -0.04 1.87 1.50 1fr9A1 LYS 33 HB3 -0.35 0.08 0.00 -0.04 1.79 1.48 1fr9A1 LYS 33 HG2 -0.47 0.12 -0.25 -0.04 1.46 0.82 1fr9A1 LYS 33 HG3 -0.36 -0.02 -0.05 -0.04 1.46 1.00 1fr9A1 LYS 33 HD2 -1.47 -0.01 -0.10 -0.04 1.69 0.06 1fr9A1 LYS 33 HD3 -0.56 0.01 -0.42 -0.04 1.68 0.67 1fr9A1 LYS 33 HE2 -0.28 -0.01 -0.07 -0.04 2.99 2.59 1fr9A1 LYS 33 HE3 -0.34 0.01 -0.06 -0.04 2.99 2.56 1fr9A1 PRO 34 HA -0.00 0.20 0.15 -0.51 4.44 4.28 1fr9A1 PRO 34 HB2 -0.68 -0.20 0.06 -0.04 2.28 1.42 1fr9A1 PRO 34 HB3 0.07 0.14 0.06 -0.04 2.02 2.25 1fr9A1 PRO 34 HG2 -0.10 0.04 0.06 -0.04 2.03 1.98 1fr9A1 PRO 34 HG3 -0.02 0.11 0.02 -0.04 2.03 2.10 1fr9A1 PRO 34 HD2 -0.30 0.09 0.17 -0.04 3.68 3.61 1fr9A1 PRO 34 HD3 -0.11 0.22 0.15 -0.04 3.65 3.87 1fr9A1 LEU 35 H 0.06 0.66 0.21 -0.55 8.37 8.75 1fr9A1 LEU 35 HA 0.05 0.03 0.51 -0.75 4.35 4.18 1fr9A1 LEU 35 HB2 0.11 -0.01 0.29 -0.04 1.64 1.99 1fr9A1 LEU 35 HB3 0.02 0.09 0.19 -0.04 1.64 1.90 1fr9A1 LEU 35 HG 0.00 0.15 0.03 -0.04 1.64 1.79 1fr9A1 LEU 35 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1fr9A1 LEU 35 HD23 -0.19 -0.02 0.02 -0.04 0.89 0.66 1fr9A1 TRP 36 H 0.26 0.46 -0.07 -0.55 7.97 8.08 1fr9A1 TRP 36 HA 0.05 0.09 0.18 -0.75 4.62 4.19 1fr9A1 TRP 36 HB2 0.11 -0.05 0.03 -0.04 3.23 3.27 1fr9A1 TRP 36 HB3 0.14 -0.05 0.07 -0.04 3.23 3.35 1fr9A1 TRP 36 HD1 0.11 0.24 -0.15 -0.04 7.22 7.38 1fr9A1 TRP 36 HE1 -0.05 0.02 -0.05 -0.04 10.20 10.07 1fr9A1 TRP 36 HE3 0.10 -0.07 -0.27 -0.04 7.59 7.31 1fr9A1 TRP 36 HZ2 -0.02 0.06 -0.11 -0.04 7.44 7.33 1fr9A1 TRP 36 HZ3 0.11 0.04 -0.10 -0.04 7.13 7.13 1fr9A1 TRP 36 HH2 0.09 0.10 0.01 -0.04 7.19 7.35 1fr9A1 GLN 37 H -0.94 0.26 -0.41 -0.55 8.47 6.83 1fr9A1 GLN 37 HA -0.78 0.03 0.54 -0.75 4.36 3.39 1fr9A1 GLN 37 HB2 -1.63 -0.05 0.05 -0.04 2.15 0.48 1fr9A1 GLN 37 HB3 -0.70 0.14 0.02 -0.04 2.02 1.44 1fr9A1 GLN 37 HG2 -0.43 0.02 -0.03 -0.04 2.40 1.92 1fr9A1 GLN 37 HG3 -0.42 -0.03 -0.02 -0.04 2.39 1.88 1fr9A1 GLN 37 HE21 -0.08 0.10 -0.01 -0.04 6.97 6.94 1fr9A1 GLN 37 HE22 -0.20 -0.07 0.00 -0.04 7.69 7.37 1fr9A1 HIS 38 H -0.15 0.48 -0.10 -0.55 8.41 8.09 1fr9A1 HIS 38 HA -0.15 0.02 0.56 -0.75 4.63 4.30 1fr9A1 HIS 38 HB2 -0.18 0.16 0.21 -0.04 3.26 3.42 1fr9A1 HIS 38 HB3 -0.19 0.18 0.07 -0.04 3.20 3.22 1fr9A1 HIS 38 HD2 -0.16 0.02 -0.27 -0.04 6.97 6.52 1fr9A1 HIS 38 HE1 -0.05 -0.04 -0.05 -0.04 7.75 7.57 1fr9A1 VAL 39 H 0.02 0.36 -0.20 -0.55 8.24 7.87 1fr9A1 VAL 39 HA -0.00 0.10 0.38 -0.75 4.13 3.85 1fr9A1 VAL 39 HB 0.11 0.09 0.06 -0.04 2.12 2.34 1fr9A1 VAL 39 HG13 0.06 0.01 -0.20 -0.04 0.97 0.79 1fr9A1 VAL 39 HG23 0.01 0.10 -0.18 -0.04 0.95 0.84 1fr9A1 ALA 40 H 0.06 0.58 -0.04 -0.55 8.40 8.44 1fr9A1 ALA 40 HA 0.08 -0.02 0.35 -0.75 4.34 3.99 1fr9A1 ALA 40 HB3 0.15 0.01 0.05 -0.04 1.41 1.57 1fr9A1 ASP 41 H -0.09 0.69 -0.24 -0.55 8.40 8.21 1fr9A1 ASP 41 HA -0.04 0.01 0.37 -0.75 4.63 4.22 1fr9A1 ASP 41 HB2 -0.12 0.15 0.17 -0.04 2.71 2.86 1fr9A1 ASP 41 HB3 -0.08 -0.06 -0.01 -0.04 2.70 2.50 1fr9A1 ALA 42 H -0.03 0.55 -0.19 -0.55 8.40 8.19 1fr9A1 ALA 42 HA -0.01 -0.00 0.45 -0.75 4.34 4.03 1fr9A1 ALA 42 HB3 -0.01 0.03 0.05 -0.04 1.41 1.43 1fr9A1 LEU 43 H 0.01 0.65 -0.15 -0.55 8.37 8.33 1fr9A1 LEU 43 HA 0.01 -0.04 0.37 -0.75 4.35 3.93 1fr9A1 LEU 43 HB2 0.02 0.14 0.10 -0.04 1.64 1.86 1fr9A1 LEU 43 HB3 0.01 -0.10 -0.02 -0.04 1.64 1.50 1fr9A1 LEU 43 HG 0.02 0.17 -0.03 -0.04 1.64 1.76 1fr9A1 LEU 43 HD13 0.04 -0.05 -0.18 -0.04 0.93 0.70 1fr9A1 LEU 43 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.74 1fr9A1 MET 44 H 0.00 0.55 -0.20 -0.55 8.47 8.28 1fr9A1 MET 44 HA 0.01 0.22 0.39 -0.75 4.52 4.38 1fr9A1 MET 44 HB2 -0.00 0.03 0.13 -0.04 2.15 2.27 1fr9A1 MET 44 HB3 0.01 -0.05 0.05 -0.04 2.03 1.99 1fr9A1 MET 44 HG2 0.02 0.03 -0.02 -0.04 2.63 2.61 1fr9A1 MET 44 HG3 0.02 0.05 -0.01 -0.04 2.56 2.59 1fr9A1 MET 44 HE3 0.01 -0.02 -0.20 -0.04 2.10 1.85 1fr9A1 THR 45 H -0.00 0.42 -0.31 -0.55 8.28 7.83 1fr9A1 THR 45 HA -0.00 0.01 0.52 -0.75 4.39 4.16 1fr9A1 THR 45 HB 0.00 0.16 0.13 -0.04 4.32 4.57 1fr9A1 THR 45 HG23 0.00 -0.05 -0.01 -0.04 1.22 1.13 1fr9A1 GLN 46 H 0.00 0.34 -0.29 -0.55 8.47 7.98 1fr9A1 GLN 46 HA 0.00 0.11 0.77 -0.75 4.36 4.49 1fr9A1 GLN 46 HB2 0.01 0.15 0.10 -0.04 2.15 2.36 1fr9A1 GLN 46 HB3 0.01 -0.20 0.02 -0.04 2.02 1.80 1fr9A1 GLN 46 HG2 0.02 0.05 0.07 -0.04 2.40 2.50 1fr9A1 GLN 46 HG3 0.01 0.07 0.00 -0.04 2.39 2.44 1fr9A1 GLN 46 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.86 1fr9A1 GLN 46 HE22 0.01 0.28 -0.06 -0.04 7.69 7.88 1fr9A1 LEU 47 H 0.01 0.46 -0.02 -0.55 8.37 8.26 1fr9A1 LEU 47 HA 0.01 0.09 1.02 -0.75 4.35 4.71 1fr9A1 LEU 47 HB2 0.01 -0.00 -0.06 -0.04 1.64 1.55 1fr9A1 LEU 47 HB3 0.01 0.13 0.09 -0.04 1.64 1.83 1fr9A1 LEU 47 HG 0.00 -0.06 -0.24 -0.04 1.64 1.30 1fr9A1 LEU 47 HD13 -0.01 -0.03 -0.21 -0.04 0.93 0.65 1fr9A1 LEU 47 HD23 -0.01 0.06 -0.15 -0.04 0.89 0.74 1fr9A1 SER 48 H 0.03 0.70 0.35 -0.55 8.46 8.99 1fr9A1 SER 48 HA 0.03 0.09 0.43 -0.75 4.49 4.29 1fr9A1 SER 48 HB2 0.04 0.04 0.22 -0.04 3.95 4.21 1fr9A1 SER 48 HB3 0.04 -0.06 -0.01 -0.04 3.93 3.86 1fr9A1 HIS 49 H 0.11 0.20 0.03 -0.55 8.41 8.20 1fr9A1 HIS 49 HA 0.02 0.15 0.85 -0.75 4.63 4.89 1fr9A1 HIS 49 HB2 0.01 0.01 -0.03 -0.04 3.26 3.21 1fr9A1 HIS 49 HB3 -0.01 -0.00 0.11 -0.04 3.20 3.26 1fr9A1 HIS 49 HD2 0.00 -0.05 -0.08 -0.04 6.97 6.80 1fr9A1 HIS 49 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.70 1fr9A1 VAL 50 H -0.12 0.32 0.18 -0.55 8.24 8.06 1fr9A1 VAL 50 HA -0.12 0.20 0.89 -0.75 4.13 4.35 1fr9A1 VAL 50 HB -0.01 0.04 0.02 -0.04 2.12 2.13 1fr9A1 VAL 50 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.72 1fr9A1 VAL 50 HG23 -0.00 -0.01 -0.43 -0.04 0.95 0.46 1fr9A1 VAL 51 H -0.10 0.71 0.29 -0.55 8.24 8.59 1fr9A1 VAL 51 HA -0.06 0.16 0.85 -0.75 4.13 4.33 1fr9A1 VAL 51 HB -0.03 0.08 0.05 -0.04 2.12 2.17 1fr9A1 VAL 51 HG13 -0.24 -0.02 -0.19 -0.04 0.97 0.47 1fr9A1 VAL 51 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.77 1fr9A1 VAL 52 H -0.04 0.73 0.30 -0.55 8.24 8.68 1fr9A1 VAL 52 HA -0.07 0.14 1.07 -0.75 4.13 4.51 1fr9A1 VAL 52 HB -0.16 -0.01 -0.02 -0.04 2.12 1.89 1fr9A1 VAL 52 HG13 -0.64 -0.02 -0.25 -0.04 0.97 0.02 1fr9A1 VAL 52 HG23 -0.03 0.00 -0.21 -0.04 0.95 0.68 1fr9A1 ASN 53 H -0.08 0.66 0.27 -0.55 8.53 8.84 1fr9A1 ASN 53 HA -0.07 0.38 0.93 -0.75 4.76 5.25 1fr9A1 ASN 53 HB2 0.01 0.07 0.01 -0.04 2.88 2.93 1fr9A1 ASN 53 HB3 -0.02 -0.11 0.21 -0.04 2.79 2.83 1fr9A1 ASN 53 HD21 -0.05 -0.20 -0.18 -0.04 7.03 6.56 1fr9A1 ASN 53 HD22 -0.04 0.50 -0.03 -0.04 7.74 8.13 1fr9A1 ALA 54 H -0.11 0.60 0.18 -0.55 8.40 8.53 1fr9A1 ALA 54 HA -0.17 0.12 0.66 -0.75 4.34 4.19 1fr9A1 ALA 54 HB3 -0.30 0.03 -0.11 -0.04 1.41 0.99 1fr9A1 ASN 55 H -0.07 0.26 0.19 -0.55 8.53 8.36 1fr9A1 ASN 55 HA -0.05 0.19 0.88 -0.75 4.76 5.03 1fr9A1 ASN 55 HB2 -0.06 0.08 -0.01 -0.04 2.88 2.85 1fr9A1 ASN 55 HB3 -0.05 0.01 0.15 -0.04 2.79 2.86 1fr9A1 ASN 55 HD21 -0.05 -0.00 -0.12 -0.04 7.03 6.81 1fr9A1 ASN 55 HD22 -0.06 0.26 0.10 -0.04 7.74 8.00 1fr9A1 ARG 56 H -0.04 0.18 0.14 -0.55 8.46 8.18 1fr9A1 ARG 56 HA -0.16 0.15 0.64 -0.75 4.34 4.22 1fr9A1 ARG 56 HB2 -0.29 0.00 0.03 -0.04 1.90 1.60 1fr9A1 ARG 56 HB3 -0.81 0.01 0.07 -0.04 1.80 1.03 1fr9A1 ARG 56 HG2 -0.17 0.05 0.04 -0.04 1.67 1.54 1fr9A1 ARG 56 HG3 -0.12 -0.00 -0.43 -0.04 1.67 1.07 1fr9A1 ARG 56 HD2 -0.11 0.00 0.02 -0.04 3.22 3.09 1fr9A1 ARG 56 HD3 -0.19 -0.01 -0.11 -0.04 3.22 2.88 1fr9A1 HIS 57 H -0.18 0.21 0.13 -0.55 8.41 8.02 1fr9A1 HIS 57 HA -0.07 0.05 0.34 -0.75 4.63 4.19 1fr9A1 HIS 57 HB2 -0.26 0.15 0.07 -0.04 3.26 3.17 1fr9A1 HIS 57 HB3 -0.24 0.01 0.16 -0.04 3.20 3.09 1fr9A1 HIS 57 HD2 0.01 0.03 -0.04 -0.04 6.97 6.93 1fr9A1 HIS 57 HE1 -0.01 0.07 0.03 -0.04 7.75 7.79 1fr9A1 GLN 58 H 0.02 0.08 -0.41 -0.55 8.47 7.62 1fr9A1 GLN 58 HA 0.16 0.11 0.16 -0.75 4.36 4.04 1fr9A1 GLN 58 HB2 0.01 -0.02 -0.01 -0.04 2.15 2.09 1fr9A1 GLN 58 HB3 0.03 0.08 -0.05 -0.04 2.02 2.03 1fr9A1 GLN 58 HG2 -0.00 0.11 -0.15 -0.04 2.40 2.32 1fr9A1 GLN 58 HG3 0.03 -0.01 -0.35 -0.04 2.39 2.02 1fr9A1 GLN 58 HE21 -0.03 0.09 -0.12 -0.04 6.97 6.86 1fr9A1 GLN 58 HE22 -0.02 0.06 -0.10 -0.04 7.69 7.59 1fr9A1 GLU 59 H 0.00 0.04 -0.26 -0.55 8.60 7.84 1fr9A1 GLU 59 HA 0.00 0.10 0.30 -0.75 4.29 3.94 1fr9A1 GLU 59 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.05 1fr9A1 GLU 59 HB3 -0.01 0.03 -0.09 -0.04 1.99 1.87 1fr9A1 GLU 59 HG2 0.00 0.04 0.00 -0.04 2.34 2.35 1fr9A1 GLU 59 HG3 0.00 0.01 0.01 -0.04 2.34 2.33 1fr9A1 ILE 60 H -0.12 0.22 -0.28 -0.55 8.25 7.51 1fr9A1 ILE 60 HA -0.06 0.09 0.51 -0.75 4.18 3.97 1fr9A1 ILE 60 HB -0.56 0.13 0.16 -0.04 1.89 1.57 1fr9A1 ILE 60 HG12 -0.09 0.04 0.02 -0.04 1.49 1.42 1fr9A1 ILE 60 HG13 -0.11 -0.14 0.03 -0.04 1.21 0.95 1fr9A1 ILE 60 HG23 -0.16 0.01 -0.12 -0.04 0.93 0.62 1fr9A1 ILE 60 HD13 -0.25 -0.00 0.04 -0.04 0.88 0.62 1fr9A1 TYR 61 H -0.41 0.32 -0.06 -0.55 8.29 7.58 1fr9A1 TYR 61 HA -0.58 0.06 0.38 -0.75 4.56 3.66 1fr9A1 TYR 61 HB2 -0.24 0.06 0.06 -0.04 3.06 2.89 1fr9A1 TYR 61 HB3 -0.41 0.01 -0.07 -0.04 2.98 2.46 1fr9A1 TYR 61 HD2 -1.51 0.00 -0.12 -0.04 7.15 5.48 1fr9A1 TYR 61 HE2 -0.94 0.06 -0.05 -0.04 6.85 5.87 1fr9A1 GLN 62 H 0.04 0.54 -0.08 -0.55 8.47 8.42 1fr9A1 GLN 62 HA 0.07 0.37 0.39 -0.75 4.36 4.43 1fr9A1 GLN 62 HB2 0.04 -0.02 0.09 -0.04 2.15 2.22 1fr9A1 GLN 62 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 1fr9A1 GLN 62 HG2 0.04 -0.01 -0.06 -0.04 2.40 2.32 1fr9A1 GLN 62 HG3 0.04 0.09 0.08 -0.04 2.39 2.56 1fr9A1 GLN 62 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.88 1fr9A1 GLN 62 HE22 0.02 0.03 -0.06 -0.04 7.69 7.64 1fr9A1 ALA 63 H 0.04 0.37 -0.45 -0.55 8.40 7.81 1fr9A1 ALA 63 HA 0.05 0.01 0.36 -0.75 4.34 4.00 1fr9A1 ALA 63 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 1fr9A1 SER 64 H 0.19 0.41 -0.43 -0.55 8.46 8.09 1fr9A1 SER 64 HA 0.11 0.07 0.62 -0.75 4.49 4.54 1fr9A1 SER 64 HB2 0.44 0.26 0.10 -0.04 3.95 4.71 1fr9A1 SER 64 HB3 0.24 -0.03 0.03 -0.04 3.93 4.13 1fr9A1 GLY 65 H 0.09 0.54 -0.24 -0.55 8.43 8.28 1fr9A1 GLY 65 HA2 0.06 -0.03 0.26 -0.51 4.01 3.79 1fr9A1 GLY 65 HA3 0.06 0.12 0.59 -0.51 4.01 4.27 1fr9A1 LEU 66 H 0.11 0.18 -0.01 -0.55 8.37 8.10 1fr9A1 LEU 66 HA 0.06 0.23 0.95 -0.75 4.35 4.83 1fr9A1 LEU 66 HB2 0.14 -0.00 -0.12 -0.04 1.64 1.62 1fr9A1 LEU 66 HB3 0.07 -0.01 -0.12 -0.04 1.64 1.53 1fr9A1 LEU 66 HG 0.17 0.04 -0.43 -0.04 1.64 1.37 1fr9A1 LEU 66 HD13 0.37 -0.02 -0.16 -0.04 0.93 1.08 1fr9A1 LEU 66 HD23 0.07 0.04 -0.13 -0.04 0.89 0.83 1fr9A1 LYS 67 H 0.02 0.24 0.21 -0.55 8.42 8.34 1fr9A1 LYS 67 HA 0.03 0.05 0.62 -0.75 4.32 4.27 1fr9A1 LYS 67 HB2 0.06 0.03 0.10 -0.04 1.87 2.02 1fr9A1 LYS 67 HB3 0.02 -0.00 0.14 -0.04 1.79 1.91 1fr9A1 LYS 67 HG2 0.03 -0.01 -0.40 -0.04 1.46 1.04 1fr9A1 LYS 67 HG3 0.04 -0.01 0.01 -0.04 1.46 1.45 1fr9A1 LYS 67 HD2 0.09 -0.01 -0.01 -0.04 1.69 1.72 1fr9A1 LYS 67 HD3 0.11 -0.02 -0.06 -0.04 1.68 1.67 1fr9A1 LYS 67 HE2 0.05 0.01 -0.11 -0.04 2.99 2.90 1fr9A1 LYS 67 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 1fr9A1 VAL 68 H 0.02 0.15 0.20 -0.55 8.24 8.05 1fr9A1 VAL 68 HA -0.04 0.33 1.01 -0.75 4.13 4.68 1fr9A1 VAL 68 HB 0.01 -0.05 0.12 -0.04 2.12 2.16 1fr9A1 VAL 68 HG13 -0.03 -0.04 -0.19 -0.04 0.97 0.66 1fr9A1 VAL 68 HG23 0.02 0.05 -0.10 -0.04 0.95 0.88 1fr9A1 ILE 69 H -0.04 0.75 0.36 -0.55 8.25 8.76 1fr9A1 ILE 69 HA -0.01 0.14 0.90 -0.75 4.18 4.47 1fr9A1 ILE 69 HB -0.01 -0.08 0.01 -0.04 1.89 1.76 1fr9A1 ILE 69 HG12 0.02 0.08 -0.13 -0.04 1.49 1.42 1fr9A1 ILE 69 HG13 0.01 -0.06 -0.33 -0.04 1.21 0.78 1fr9A1 ILE 69 HG23 -0.01 -0.00 -0.31 -0.04 0.93 0.57 1fr9A1 ILE 69 HD13 0.04 0.01 -0.16 -0.04 0.88 0.72 1fr9A1 GLU 70 H -0.02 0.18 0.12 -0.55 8.60 8.34 1fr9A1 GLU 70 HA -0.04 0.21 0.85 -0.75 4.29 4.56 1fr9A1 GLU 70 HB2 -0.02 0.04 0.09 -0.04 2.09 2.16 1fr9A1 GLU 70 HB3 -0.03 -0.08 0.16 -0.04 1.99 2.00 1fr9A1 GLU 70 HG2 -0.03 0.23 0.01 -0.04 2.34 2.51 1fr9A1 GLU 70 HG3 -0.02 0.01 -0.05 -0.04 2.34 2.24 1fr9A1 ASP 71 H -0.04 0.04 0.10 -0.55 8.40 7.94 1fr9A1 ASP 71 HA -0.03 0.09 0.19 -0.75 4.63 4.12 1fr9A1 ASP 71 HB2 -0.04 -0.04 0.08 -0.04 2.71 2.67 1fr9A1 ASP 71 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.63 1fr9A1 SER 72 H -0.02 0.20 0.13 -0.55 8.46 8.23 1fr9A1 SER 72 HA -0.04 -0.02 0.33 -0.75 4.49 4.00 1fr9A1 SER 72 HB2 -0.05 0.79 -0.77 -0.04 3.95 3.88 1fr9A1 SER 72 HB3 -0.08 -0.17 0.06 -0.04 3.93 3.70 1fr9A1 LEU 73 H -0.06 0.33 0.14 -0.55 8.37 8.24 1fr9A1 LEU 73 HA -0.06 0.09 0.38 -0.75 4.35 4.01 1fr9A1 LEU 73 HB2 -0.04 0.09 0.41 -0.04 1.64 2.05 1fr9A1 LEU 73 HB3 -0.04 0.02 0.11 -0.04 1.64 1.68 1fr9A1 LEU 73 HG -0.01 0.06 -0.25 -0.04 1.64 1.40 1fr9A1 LEU 73 HD13 0.00 0.01 0.00 -0.04 0.93 0.91 1fr9A1 LEU 73 HD23 -0.02 0.00 0.00 -0.04 0.89 0.83 1fr9A1 ALA 74 H -0.28 0.23 -0.69 -0.55 8.40 7.11 1fr9A1 ALA 74 HA -0.23 0.30 0.75 -0.75 4.34 4.41 1fr9A1 ALA 74 HB3 -0.74 0.03 -0.05 -0.04 1.41 0.60 1fr9A1 ASP 75 H -0.22 -0.03 -0.14 -0.55 8.40 7.46 1fr9A1 ASP 75 HA -0.11 -0.05 0.25 -0.75 4.63 3.97 1fr9A1 ASP 75 HB2 -0.12 -0.05 -0.30 -0.04 2.71 2.20 1fr9A1 ASP 75 HB3 -0.15 0.44 0.23 -0.04 2.70 3.18 1fr9A1 TYR 76 H -0.24 -0.09 -0.12 -0.55 8.29 7.29 1fr9A1 TYR 76 HA -0.05 0.23 0.54 -0.75 4.56 4.53 1fr9A1 TYR 76 HB2 -0.06 -0.15 0.01 -0.04 3.06 2.81 1fr9A1 TYR 76 HB3 -0.06 0.13 0.03 -0.04 2.98 3.03 1fr9A1 TYR 76 HD2 -0.06 0.04 -0.03 -0.04 7.15 7.06 1fr9A1 TYR 76 HE2 -0.04 0.07 -0.07 -0.04 6.85 6.76 1fr9A1 PRO 77 HA 0.00 0.04 0.65 -0.51 4.44 4.62 1fr9A1 PRO 77 HB2 -0.01 -0.03 -0.06 -0.04 2.28 2.14 1fr9A1 PRO 77 HB3 0.00 0.07 0.05 -0.04 2.02 2.11 1fr9A1 PRO 77 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 1fr9A1 PRO 77 HG3 0.00 0.11 0.02 -0.04 2.03 2.12 1fr9A1 PRO 77 HD2 0.10 0.11 0.19 -0.04 3.68 4.03 1fr9A1 PRO 77 HD3 0.12 0.24 0.21 -0.04 3.65 4.19 1fr9A1 GLY 78 H -0.02 0.10 0.13 -0.55 8.43 8.09 1fr9A1 GLY 78 HA2 -0.03 0.06 0.34 -0.51 4.01 3.86 1fr9A1 GLY 78 HA3 -0.04 0.15 0.34 -0.51 4.01 3.95 1fr9A1 PRO 79 HA -0.09 0.03 0.42 -0.51 4.44 4.28 1fr9A1 PRO 79 HB2 -0.12 0.08 -0.08 -0.04 2.28 2.12 1fr9A1 PRO 79 HB3 -0.09 0.06 0.08 -0.04 2.02 2.02 1fr9A1 PRO 79 HG2 -0.07 0.04 0.07 -0.04 2.03 2.03 1fr9A1 PRO 79 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 1fr9A1 PRO 79 HD2 -0.06 0.18 0.22 -0.04 3.68 3.99 1fr9A1 PRO 79 HD3 -0.05 0.12 0.21 -0.04 3.65 3.89 1fr9A1 LEU 80 H -0.11 0.21 -0.21 -0.55 8.37 7.71 1fr9A1 LEU 80 HA -0.25 0.08 0.39 -0.75 4.35 3.81 1fr9A1 LEU 80 HB2 -0.14 0.12 -0.02 -0.04 1.64 1.57 1fr9A1 LEU 80 HB3 -0.29 0.05 -0.08 -0.04 1.64 1.27 1fr9A1 LEU 80 HG -0.12 -0.09 -0.05 -0.04 1.64 1.35 1fr9A1 LEU 80 HD13 -0.08 0.04 -0.28 -0.04 0.93 0.56 1fr9A1 LEU 80 HD23 -0.27 -0.00 -0.08 -0.04 0.89 0.50 1fr9A1 ALA 81 H -0.08 0.30 -0.42 -0.55 8.40 7.65 1fr9A1 ALA 81 HA -0.02 0.08 0.36 -0.75 4.34 4.00 1fr9A1 ALA 81 HB3 0.03 0.03 -0.24 -0.04 1.41 1.19 1fr9A1 GLY 82 H -0.09 0.26 -0.29 -0.55 8.43 7.75 1fr9A1 GLY 82 HA2 -0.06 -0.00 0.36 -0.51 4.01 3.81 1fr9A1 GLY 82 HA3 -0.08 0.01 0.20 -0.51 4.01 3.63 1fr9A1 MET 83 H -0.26 0.48 -0.16 -0.55 8.47 7.99 1fr9A1 MET 83 HA -0.44 0.03 0.34 -0.75 4.52 3.70 1fr9A1 MET 83 HB2 -0.39 0.08 0.10 -0.04 2.15 1.90 1fr9A1 MET 83 HB3 -0.54 0.02 -0.07 -0.04 2.03 1.40 1fr9A1 MET 83 HG2 -2.25 -0.00 -0.04 -0.04 2.63 0.30 1fr9A1 MET 83 HG3 -0.62 0.09 0.02 -0.04 2.56 2.01 1fr9A1 MET 83 HE3 -0.29 0.00 -0.07 -0.04 2.10 1.70 1fr9A1 LEU 84 H -0.16 0.58 -0.22 -0.55 8.37 8.02 1fr9A1 LEU 84 HA -0.10 0.05 0.35 -0.75 4.35 3.89 1fr9A1 LEU 84 HB2 -0.15 0.00 -0.01 -0.04 1.64 1.44 1fr9A1 LEU 84 HB3 -0.06 0.05 0.09 -0.04 1.64 1.68 1fr9A1 LEU 84 HG -0.01 0.02 -0.21 -0.04 1.64 1.40 1fr9A1 LEU 84 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.83 1fr9A1 LEU 84 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 1fr9A1 SER 85 H -0.05 0.49 -0.19 -0.55 8.46 8.17 1fr9A1 SER 85 HA -0.02 0.03 0.31 -0.75 4.49 4.06 1fr9A1 SER 85 HB2 -0.03 0.10 0.10 -0.04 3.95 4.07 1fr9A1 SER 85 HB3 -0.02 0.16 -0.17 -0.04 3.93 3.86 1fr9A1 VAL 86 H -0.04 0.52 -0.31 -0.55 8.24 7.86 1fr9A1 VAL 86 HA -0.03 0.02 0.33 -0.75 4.13 3.69 1fr9A1 VAL 86 HB 0.08 0.10 0.06 -0.04 2.12 2.32 1fr9A1 VAL 86 HG13 -0.23 -0.00 -0.23 -0.04 0.97 0.47 1fr9A1 VAL 86 HG23 0.06 0.00 -0.10 -0.04 0.95 0.87 1fr9A1 MET 87 H -0.16 0.49 -0.13 -0.55 8.47 8.13 1fr9A1 MET 87 HA -0.34 0.08 0.35 -0.75 4.52 3.86 1fr9A1 MET 87 HB2 -0.09 0.03 0.09 -0.04 2.15 2.14 1fr9A1 MET 87 HB3 -0.05 -0.02 0.02 -0.04 2.03 1.94 1fr9A1 MET 87 HG2 -0.61 0.00 -0.09 -0.04 2.63 1.89 1fr9A1 MET 87 HG3 -0.20 0.18 0.01 -0.04 2.56 2.50 1fr9A1 MET 87 HE3 -0.04 -0.01 -0.22 -0.04 2.10 1.79 1fr9A1 GLN 88 H -0.05 0.51 -0.26 -0.55 8.47 8.12 1fr9A1 GLN 88 HA 0.00 0.04 0.56 -0.75 4.36 4.21 1fr9A1 GLN 88 HB2 -0.01 0.08 0.05 -0.04 2.15 2.23 1fr9A1 GLN 88 HB3 0.00 -0.08 0.02 -0.04 2.02 1.92 1fr9A1 GLN 88 HG2 0.00 -0.05 -0.00 -0.04 2.40 2.31 1fr9A1 GLN 88 HG3 -0.01 0.16 -0.00 -0.04 2.39 2.49 1fr9A1 GLN 88 HE21 0.05 -0.04 -0.02 -0.04 6.97 6.92 1fr9A1 GLN 88 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 1fr9A1 GLN 89 H -0.01 0.34 -0.41 -0.55 8.47 7.84 1fr9A1 GLN 89 HA 0.03 0.15 0.86 -0.75 4.36 4.64 1fr9A1 GLN 89 HB2 0.01 0.03 0.02 -0.04 2.15 2.17 1fr9A1 GLN 89 HB3 0.02 -0.10 0.11 -0.04 2.02 2.02 1fr9A1 GLN 89 HG2 0.01 -0.03 -0.15 -0.04 2.40 2.19 1fr9A1 GLN 89 HG3 -0.00 0.07 -0.19 -0.04 2.39 2.23 1fr9A1 GLN 89 HE21 -0.02 0.55 -0.01 -0.04 6.97 7.45 1fr9A1 GLN 89 HE22 -0.01 -0.10 -0.11 -0.04 7.69 7.43 1fr9A1 GLU 90 H 0.07 0.41 -0.06 -0.55 8.60 8.46 1fr9A1 GLU 90 HA 0.14 0.10 0.92 -0.75 4.29 4.69 1fr9A1 GLU 90 HB2 0.24 0.19 -0.01 -0.04 2.09 2.47 1fr9A1 GLU 90 HB3 0.40 -0.15 -0.08 -0.04 1.99 2.12 1fr9A1 GLU 90 HG2 0.12 0.01 -0.32 -0.04 2.34 2.10 1fr9A1 GLU 90 HG3 0.21 -0.05 -0.13 -0.04 2.34 2.33 1fr9A1 ALA 91 H 0.12 0.07 0.10 -0.55 8.40 8.14 1fr9A1 ALA 91 HA 0.10 0.25 0.60 -0.75 4.34 4.54 1fr9A1 ALA 91 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 1fr9A1 GLY 92 H 0.07 -0.00 -0.15 -0.55 8.43 7.80 1fr9A1 GLY 92 HA2 -0.06 0.03 0.48 -0.51 4.01 3.95 1fr9A1 GLY 92 HA3 -0.26 0.03 0.32 -0.51 4.01 3.59 1fr9A1 GLU 93 H -0.07 0.14 0.24 -0.55 8.60 8.37 1fr9A1 GLU 93 HA -0.13 0.13 0.78 -0.75 4.29 4.32 1fr9A1 GLU 93 HB2 -0.08 0.02 0.16 -0.04 2.09 2.16 1fr9A1 GLU 93 HB3 -0.02 0.06 0.15 -0.04 1.99 2.13 1fr9A1 GLU 93 HG2 -1.04 -0.02 -0.08 -0.04 2.34 1.16 1fr9A1 GLU 93 HG3 -0.34 -0.07 0.17 -0.04 2.34 2.06 1fr9A1 TRP 94 H -0.09 0.20 0.15 -0.55 7.97 7.69 1fr9A1 TRP 94 HA -0.03 0.35 1.17 -0.75 4.62 5.36 1fr9A1 TRP 94 HB2 -0.12 0.14 0.14 -0.04 3.23 3.35 1fr9A1 TRP 94 HB3 -0.07 -0.01 -0.09 -0.04 3.23 3.02 1fr9A1 TRP 94 HD1 -0.04 0.04 -0.04 -0.04 7.22 7.13 1fr9A1 TRP 94 HE1 0.00 -0.01 -0.06 -0.04 10.20 10.09 1fr9A1 TRP 94 HE3 0.06 0.03 -0.38 -0.04 7.59 7.25 1fr9A1 TRP 94 HZ2 0.02 -0.01 -0.07 -0.04 7.44 7.34 1fr9A1 TRP 94 HZ3 0.06 0.08 -0.35 -0.04 7.13 6.87 1fr9A1 TRP 94 HH2 0.03 0.19 -0.07 -0.04 7.19 7.30 1fr9A1 PHE 95 H 0.39 0.64 0.35 -0.55 8.34 9.16 1fr9A1 PHE 95 HA -0.06 0.31 0.94 -0.75 4.62 5.05 1fr9A1 PHE 95 HB2 -0.10 -0.03 0.06 -0.04 3.15 3.04 1fr9A1 PHE 95 HB3 -0.82 -0.00 -0.10 -0.04 3.06 2.09 1fr9A1 PHE 95 HD2 -0.07 0.06 -0.21 -0.04 7.28 7.02 1fr9A1 PHE 95 HE2 0.02 0.05 -0.22 -0.04 7.38 7.18 1fr9A1 PHE 95 HZ 0.03 0.12 -0.28 -0.04 7.32 7.15 1fr9A1 LEU 96 H -0.06 0.71 0.16 -0.55 8.37 8.63 1fr9A1 LEU 96 HA 0.09 0.25 0.96 -0.75 4.35 4.90 1fr9A1 LEU 96 HB2 0.03 -0.04 -0.09 -0.04 1.64 1.50 1fr9A1 LEU 96 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.65 1fr9A1 LEU 96 HG 0.04 0.01 -0.26 -0.04 1.64 1.39 1fr9A1 LEU 96 HD13 0.08 0.03 -0.22 -0.04 0.93 0.78 1fr9A1 LEU 96 HD23 0.02 -0.02 -0.16 -0.04 0.89 0.69 1fr9A1 PHE 97 H 0.26 0.61 0.23 -0.55 8.34 8.89 1fr9A1 PHE 97 HA 0.07 0.22 0.91 -0.75 4.62 5.07 1fr9A1 PHE 97 HB2 0.07 -0.04 0.12 -0.04 3.15 3.27 1fr9A1 PHE 97 HB3 0.04 -0.04 0.04 -0.04 3.06 3.06 1fr9A1 PHE 97 HD2 0.06 0.05 -0.08 -0.04 7.28 7.27 1fr9A1 PHE 97 HE2 -0.01 0.01 -0.12 -0.04 7.38 7.22 1fr9A1 PHE 97 HZ -0.28 0.10 -0.05 -0.04 7.32 7.06 1fr9A1 CYS 98 H 0.18 0.51 0.41 -0.55 8.50 9.05 1fr9A1 CYS 98 HA 0.12 0.14 0.62 -0.75 4.58 4.70 1fr9A1 CYS 98 HB2 0.08 0.04 -0.14 -0.04 2.97 2.91 1fr9A1 CYS 98 HB3 0.07 -0.02 0.02 -0.04 2.97 3.00 1fr9A1 PRO 99 HA 0.05 0.22 0.73 -0.51 4.44 4.93 1fr9A1 PRO 99 HB2 0.05 -0.08 0.06 -0.04 2.28 2.26 1fr9A1 PRO 99 HB3 0.04 0.01 0.12 -0.04 2.02 2.15 1fr9A1 PRO 99 HG2 0.07 0.02 -0.04 -0.04 2.03 2.04 1fr9A1 PRO 99 HG3 0.07 -0.01 -0.02 -0.04 2.03 2.04 1fr9A1 PRO 99 HD2 0.08 0.15 0.13 -0.04 3.68 4.00 1fr9A1 PRO 99 HD3 0.08 0.22 -0.12 -0.04 3.65 3.78 1fr9A1 CYS 100 H 0.05 0.26 0.22 -0.55 8.50 8.49 1fr9A1 CYS 100 HA 0.14 0.16 0.27 -0.75 4.58 4.38 1fr9A1 CYS 100 HB2 0.23 -0.05 0.12 -0.04 2.97 3.23 1fr9A1 CYS 100 HB3 0.08 0.10 0.14 -0.04 2.97 3.26 1fr9A1 ASP 101 H 0.04 0.06 -0.46 -0.55 8.40 7.49 1fr9A1 ASP 101 HA -0.00 0.24 0.77 -0.75 4.63 4.89 1fr9A1 ASP 101 HB2 0.01 0.14 0.15 -0.04 2.71 2.98 1fr9A1 ASP 101 HB3 0.04 -0.06 -0.11 -0.04 2.70 2.53 1fr9A1 THR 102 H -0.02 0.29 -0.34 -0.55 8.28 7.66 1fr9A1 THR 102 HA -0.12 0.41 0.90 -0.75 4.39 4.82 1fr9A1 THR 102 HB -0.05 0.07 0.08 -0.04 4.32 4.38 1fr9A1 THR 102 HG23 0.06 -0.04 -0.19 -0.04 1.22 1.00 1fr9A1 PRO 103 HA -0.19 0.09 0.25 -0.51 4.44 4.08 1fr9A1 PRO 103 HB2 -0.92 0.06 -0.00 -0.04 2.28 1.37 1fr9A1 PRO 103 HB3 -0.46 0.01 0.08 -0.04 2.02 1.61 1fr9A1 PRO 103 HG2 -1.56 0.08 -0.08 -0.04 2.03 0.43 1fr9A1 PRO 103 HG3 -0.70 -0.01 -0.04 -0.04 2.03 1.24 1fr9A1 PRO 103 HD2 -0.41 0.26 0.04 -0.04 3.68 3.52 1fr9A1 PRO 103 HD3 -0.29 0.06 -0.33 -0.04 3.65 3.05 1fr9A1 TYR 104 H -0.32 0.12 -0.37 -0.55 8.29 7.17 1fr9A1 TYR 104 HA -0.15 0.19 0.70 -0.75 4.56 4.55 1fr9A1 TYR 104 HB2 -0.32 0.06 0.02 -0.04 3.06 2.78 1fr9A1 TYR 104 HB3 -0.22 -0.04 0.12 -0.04 2.98 2.80 1fr9A1 TYR 104 HD2 -0.35 0.04 -0.07 -0.04 7.15 6.73 1fr9A1 TYR 104 HE2 -0.60 -0.03 -0.08 -0.04 6.85 6.10 1fr9A1 ILE 105 H -0.16 0.18 -0.31 -0.55 8.25 7.41 1fr9A1 ILE 105 HA -0.55 0.04 0.30 -0.75 4.18 3.22 1fr9A1 ILE 105 HB -0.11 -0.04 -0.01 -0.04 1.89 1.68 1fr9A1 ILE 105 HG12 -0.08 0.16 0.04 -0.04 1.49 1.57 1fr9A1 ILE 105 HG13 -0.06 -0.00 -0.05 -0.04 1.21 1.05 1fr9A1 ILE 105 HG23 -0.12 0.01 0.06 -0.04 0.93 0.83 1fr9A1 ILE 105 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1fr9A1 PRO 106 HA -0.00 0.25 0.37 -0.51 4.44 4.55 1fr9A1 PRO 106 HB2 0.23 -0.14 0.03 -0.04 2.28 2.36 1fr9A1 PRO 106 HB3 0.16 0.08 0.10 -0.04 2.02 2.32 1fr9A1 PRO 106 HG2 0.07 -0.12 -0.03 -0.04 2.03 1.91 1fr9A1 PRO 106 HG3 -0.03 0.04 0.02 -0.04 2.03 2.02 1fr9A1 PRO 106 HD2 -0.24 0.05 0.14 -0.04 3.68 3.58 1fr9A1 PRO 106 HD3 -0.86 0.15 0.14 -0.04 3.65 3.05 1fr9A1 PRO 107 HA 0.03 0.22 0.44 -0.51 4.44 4.61 1fr9A1 PRO 107 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 1fr9A1 PRO 107 HB3 0.02 0.10 0.11 -0.04 2.02 2.20 1fr9A1 PRO 107 HG2 0.06 -0.02 0.02 -0.04 2.03 2.04 1fr9A1 PRO 107 HG3 0.03 0.07 0.06 -0.04 2.03 2.16 1fr9A1 PRO 107 HD2 0.10 0.04 0.20 -0.04 3.68 3.98 1fr9A1 PRO 107 HD3 0.04 0.25 0.18 -0.04 3.65 4.08 1fr9A1 ASP 108 H 0.14 0.10 -0.39 -0.55 8.40 7.70 1fr9A1 ASP 108 HA 0.07 0.22 0.81 -0.75 4.63 4.97 1fr9A1 ASP 108 HB2 0.10 -0.06 0.14 -0.04 2.71 2.85 1fr9A1 ASP 108 HB3 0.09 0.08 -0.01 -0.04 2.70 2.82 1fr9A1 LEU 109 H 0.08 0.50 -0.36 -0.55 8.37 8.05 1fr9A1 LEU 109 HA 0.23 0.01 0.24 -0.75 4.35 4.08 1fr9A1 LEU 109 HB2 0.01 0.14 0.04 -0.04 1.64 1.79 1fr9A1 LEU 109 HB3 0.03 0.04 0.00 -0.04 1.64 1.67 1fr9A1 LEU 109 HG 0.03 -0.02 -0.36 -0.04 1.64 1.24 1fr9A1 LEU 109 HD13 -0.18 -0.02 -0.05 -0.04 0.93 0.64 1fr9A1 LEU 109 HD23 0.02 0.02 -0.10 -0.04 0.89 0.78 1fr9A1 ALA 110 H 0.05 0.22 -0.19 -0.55 8.40 7.93 1fr9A1 ALA 110 HA 0.02 0.09 0.31 -0.75 4.34 4.00 1fr9A1 ALA 110 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.36 1fr9A1 ALA 111 H 0.03 0.11 -0.31 -0.55 8.40 7.69 1fr9A1 ALA 111 HA -0.02 0.05 0.30 -0.75 4.34 3.92 1fr9A1 ALA 111 HB3 0.00 0.03 0.07 -0.04 1.41 1.46 1fr9A1 ARG 112 H 0.10 0.64 -0.15 -0.55 8.46 8.50 1fr9A1 ARG 112 HA 0.02 0.02 0.30 -0.75 4.34 3.93 1fr9A1 ARG 112 HB2 -0.05 -0.03 0.05 -0.04 1.90 1.83 1fr9A1 ARG 112 HB3 0.04 0.07 0.04 -0.04 1.80 1.90 1fr9A1 ARG 112 HG2 -0.32 0.01 -0.31 -0.04 1.67 1.01 1fr9A1 ARG 112 HG3 -0.14 -0.04 0.03 -0.04 1.67 1.49 1fr9A1 ARG 112 HD2 -1.93 -0.02 -0.09 -0.04 3.22 1.14 1fr9A1 ARG 112 HD3 -0.54 0.06 -0.03 -0.04 3.22 2.67 1fr9A1 LEU 113 H 0.21 0.59 -0.13 -0.55 8.37 8.49 1fr9A1 LEU 113 HA 0.10 -0.01 0.31 -0.75 4.35 4.00 1fr9A1 LEU 113 HB2 0.07 0.09 0.06 -0.04 1.64 1.82 1fr9A1 LEU 113 HB3 0.04 -0.03 -0.13 -0.04 1.64 1.49 1fr9A1 LEU 113 HG 0.28 0.03 -0.05 -0.04 1.64 1.85 1fr9A1 LEU 113 HD13 0.05 -0.02 -0.22 -0.04 0.93 0.69 1fr9A1 LEU 113 HD23 0.10 -0.02 -0.26 -0.04 0.89 0.66 1fr9A1 ASN 114 H -0.03 0.65 -0.20 -0.55 8.53 8.41 1fr9A1 ASN 114 HA -0.18 0.06 0.45 -0.75 4.76 4.35 1fr9A1 ASN 114 HB2 -0.21 0.05 0.06 -0.04 2.88 2.74 1fr9A1 ASN 114 HB3 -0.10 0.02 0.06 -0.04 2.79 2.73 1fr9A1 ASN 114 HD21 -0.18 -0.02 -0.08 -0.04 7.03 6.70 1fr9A1 ASN 114 HD22 -0.11 -0.00 -0.14 -0.04 7.74 7.44 1fr9A1 HIS 115 H 0.07 0.67 -0.10 -0.55 8.41 8.50 1fr9A1 HIS 115 HA -0.05 -0.00 0.35 -0.75 4.63 4.17 1fr9A1 HIS 115 HB2 -0.05 -0.02 0.11 -0.04 3.26 3.26 1fr9A1 HIS 115 HB3 -0.05 0.07 0.16 -0.04 3.20 3.34 1fr9A1 HIS 115 HD2 -0.05 -0.01 -0.07 -0.04 6.97 6.80 1fr9A1 HIS 115 HE1 -0.03 -0.02 0.02 -0.04 7.75 7.67 1fr9A1 GLN 116 H -0.01 0.46 -0.37 -0.55 8.47 7.99 1fr9A1 GLN 116 HA -0.18 0.05 0.47 -0.75 4.36 3.95 1fr9A1 GLN 116 HB2 -0.03 0.14 0.08 -0.04 2.15 2.30 1fr9A1 GLN 116 HB3 -0.00 -0.07 0.15 -0.04 2.02 2.06 1fr9A1 GLN 116 HG2 -0.00 0.00 -0.03 -0.04 2.40 2.33 1fr9A1 GLN 116 HG3 -0.09 -0.07 0.00 -0.04 2.39 2.19 1fr9A1 GLN 116 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.85 1fr9A1 GLN 116 HE22 0.10 -0.01 -0.05 -0.04 7.69 7.68 1fr9A1 ARG 117 H -0.05 0.40 -0.48 -0.55 8.46 7.77 1fr9A1 ARG 117 HA -0.03 0.07 0.27 -0.75 4.34 3.90 1fr9A1 ARG 117 HB2 -0.04 0.19 0.11 -0.04 1.90 2.12 1fr9A1 ARG 117 HB3 0.06 -0.10 -0.12 -0.04 1.80 1.60 1fr9A1 ARG 117 HG2 -0.02 -0.06 -0.13 -0.04 1.67 1.42 1fr9A1 ARG 117 HG3 -0.08 0.10 -0.05 -0.04 1.67 1.59 1fr9A1 ARG 117 HD2 0.25 0.40 -0.11 -0.04 3.22 3.72 1fr9A1 ARG 117 HD3 0.05 -0.09 -0.20 -0.04 3.22 2.94 1fr9A1 LYS 118 H -0.03 0.18 -0.17 -0.55 8.42 7.85 1fr9A1 LYS 118 HA -0.02 -0.01 0.31 -0.75 4.32 3.84 1fr9A1 LYS 118 HB2 0.05 0.19 -0.19 -0.04 1.87 1.89 1fr9A1 LYS 118 HB3 -0.05 -0.05 0.16 -0.04 1.79 1.81 1fr9A1 LYS 118 HG2 -0.09 -0.05 -0.01 -0.04 1.46 1.28 1fr9A1 LYS 118 HG3 -0.04 0.11 -0.32 -0.04 1.46 1.16 1fr9A1 LYS 118 HD2 -0.36 0.06 -0.04 -0.04 1.69 1.31 1fr9A1 LYS 118 HD3 -0.16 -0.06 -0.00 -0.04 1.68 1.41 1fr9A1 LYS 118 HE2 -0.12 -0.04 0.00 -0.04 2.99 2.79 1fr9A1 LYS 118 HE3 -0.12 0.06 0.02 -0.04 2.99 2.90 1fr9A1 ASP 119 H 0.04 0.04 -0.23 -0.55 8.40 7.71 1fr9A1 ASP 119 HA 0.10 -0.01 0.20 -0.75 4.63 4.17 1fr9A1 ASP 119 HB2 0.04 0.21 -0.12 -0.04 2.71 2.80 1fr9A1 ASP 119 HB3 0.06 -0.03 0.15 -0.04 2.70 2.84 1fr9A1 ALA 120 H 0.12 0.43 -0.54 -0.55 8.40 7.86 1fr9A1 ALA 120 HA 0.09 0.12 0.54 -0.75 4.34 4.34 1fr9A1 ALA 120 HB3 0.11 0.01 0.12 -0.04 1.41 1.61 1fr9A1 PRO 121 HA 0.13 0.08 0.60 -0.51 4.44 4.74 1fr9A1 PRO 121 HB2 -0.01 -0.10 0.10 -0.04 2.28 2.24 1fr9A1 PRO 121 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1fr9A1 PRO 121 HG2 0.02 -0.03 -0.08 -0.04 2.03 1.91 1fr9A1 PRO 121 HG3 0.01 0.13 0.11 -0.04 2.03 2.24 1fr9A1 PRO 121 HD2 0.06 0.19 0.08 -0.04 3.68 3.97 1fr9A1 PRO 121 HD3 0.05 0.16 0.23 -0.04 3.65 4.05 1fr9A1 VAL 122 H 0.11 0.27 -0.19 -0.55 8.24 7.89 1fr9A1 VAL 122 HA 0.26 0.36 0.75 -0.75 4.13 4.75 1fr9A1 VAL 122 HB 0.17 0.02 -0.01 -0.04 2.12 2.26 1fr9A1 VAL 122 HG13 0.09 -0.04 -0.10 -0.04 0.97 0.88 1fr9A1 VAL 122 HG23 0.27 -0.01 -0.17 -0.04 0.95 1.00 1fr9A1 VAL 123 H 0.19 0.57 0.34 -0.55 8.24 8.79 1fr9A1 VAL 123 HA -0.21 0.22 0.85 -0.75 4.13 4.23 1fr9A1 VAL 123 HB -0.26 -0.01 0.05 -0.04 2.12 1.85 1fr9A1 VAL 123 HG13 -0.61 0.03 -0.08 -0.04 0.97 0.26 1fr9A1 VAL 123 HG23 -0.00 0.02 -0.10 -0.04 0.95 0.83 1fr9A1 TRP 124 H -0.54 0.40 0.29 -0.55 7.97 7.57 1fr9A1 TRP 124 HA 0.02 0.32 1.03 -0.75 4.62 5.22 1fr9A1 TRP 124 HB2 0.02 0.15 0.13 -0.04 3.23 3.48 1fr9A1 TRP 124 HB3 0.03 0.03 -0.17 -0.04 3.23 3.07 1fr9A1 TRP 124 HD1 0.03 0.17 -0.41 -0.04 7.22 6.97 1fr9A1 TRP 124 HE1 0.08 -0.07 -0.16 -0.04 10.20 10.01 1fr9A1 TRP 124 HE3 -0.01 0.03 -0.34 -0.04 7.59 7.23 1fr9A1 TRP 124 HZ2 0.05 -0.01 -0.11 -0.04 7.44 7.32 1fr9A1 TRP 124 HZ3 -0.02 0.08 -0.54 -0.04 7.13 6.60 1fr9A1 TRP 124 HH2 0.02 0.12 -0.24 -0.04 7.19 7.05 1fr9A1 VAL 125 H 0.16 0.52 0.33 -0.55 8.24 8.69 1fr9A1 VAL 125 HA -0.06 0.18 0.73 -0.75 4.13 4.23 1fr9A1 VAL 125 HB -0.31 -0.02 0.23 -0.04 2.12 1.99 1fr9A1 VAL 125 HG13 -1.30 -0.03 -0.24 -0.04 0.97 -0.64 1fr9A1 VAL 125 HG23 -0.61 0.05 0.01 -0.04 0.95 0.37 1fr9A1 HIS 126 H 0.09 0.77 0.35 -0.55 8.41 9.08 1fr9A1 HIS 126 HA 0.13 0.20 0.72 -0.75 4.63 4.92 1fr9A1 HIS 126 HB2 0.03 0.01 -0.09 -0.04 3.26 3.18 1fr9A1 HIS 126 HB3 0.01 0.02 -0.07 -0.04 3.20 3.12 1fr9A1 HIS 126 HD2 0.16 -0.01 -0.20 -0.04 6.97 6.88 1fr9A1 HIS 126 HE1 0.06 0.24 -0.59 -0.04 7.75 7.41 1fr9A1 ASP 127 H -0.16 0.56 0.17 -0.55 8.40 8.42 1fr9A1 ASP 127 HA 0.05 0.18 0.48 -0.75 4.63 4.58 1fr9A1 ASP 127 HB2 0.18 0.06 0.11 -0.04 2.71 3.02 1fr9A1 ASP 127 HB3 -0.13 0.07 -0.01 -0.04 2.70 2.59 1fr9A1 GLY 128 H 0.47 0.10 -0.46 -0.55 8.43 7.99 1fr9A1 GLY 128 HA2 0.25 0.03 0.28 -0.51 4.01 4.06 1fr9A1 GLY 128 HA3 0.17 0.25 0.79 -0.51 4.01 4.71 1fr9A1 GLU 129 H 0.05 -0.02 -0.31 -0.55 8.60 7.77 1fr9A1 GLU 129 HA 0.12 0.27 0.93 -0.75 4.29 4.86 1fr9A1 GLU 129 HB2 0.05 -0.04 -0.00 -0.04 2.09 2.05 1fr9A1 GLU 129 HB3 0.05 0.03 -0.02 -0.04 1.99 2.01 1fr9A1 GLU 129 HG2 0.09 0.05 -0.26 -0.04 2.34 2.19 1fr9A1 GLU 129 HG3 0.10 0.02 -0.10 -0.04 2.34 2.32 1fr9A1 ARG 130 H -0.21 0.01 0.14 -0.55 8.46 7.85 1fr9A1 ARG 130 HA -0.13 0.21 0.67 -0.75 4.34 4.33 1fr9A1 ARG 130 HB2 -0.13 0.03 0.12 -0.04 1.90 1.88 1fr9A1 ARG 130 HB3 -0.06 0.11 -0.20 -0.04 1.80 1.60 1fr9A1 ARG 130 HG2 -0.07 -0.15 -0.07 -0.04 1.67 1.33 1fr9A1 ARG 130 HG3 -0.39 0.11 -0.31 -0.04 1.67 1.04 1fr9A1 ARG 130 HD2 -0.15 0.04 -0.03 -0.04 3.22 3.03 1fr9A1 ARG 130 HD3 -0.05 0.00 -0.08 -0.04 3.22 3.05 1fr9A1 ASP 131 H -0.04 0.16 0.15 -0.55 8.40 8.12 1fr9A1 ASP 131 HA 0.13 0.15 0.78 -0.75 4.63 4.94 1fr9A1 ASP 131 HB2 0.05 -0.03 0.08 -0.04 2.71 2.76 1fr9A1 ASP 131 HB3 0.24 0.02 -0.05 -0.04 2.70 2.87 1fr9A1 HIS 132 H 0.34 0.83 0.18 -0.55 8.41 9.21 1fr9A1 HIS 132 HA -0.01 0.14 0.82 -0.75 4.63 4.82 1fr9A1 HIS 132 HB2 -0.08 0.06 0.25 -0.04 3.26 3.45 1fr9A1 HIS 132 HB3 -0.00 -0.06 0.17 -0.04 3.20 3.27 1fr9A1 HIS 132 HD2 -0.18 -0.06 -0.16 -0.04 6.97 6.53 1fr9A1 HIS 132 HE1 0.06 0.19 0.00 -0.04 7.75 7.96 1fr9A1 PRO 133 HA -0.29 0.16 0.37 -0.51 4.44 4.16 1fr9A1 PRO 133 HB2 -0.32 0.00 -0.19 -0.04 2.28 1.74 1fr9A1 PRO 133 HB3 -0.83 0.03 -0.03 -0.04 2.02 1.15 1fr9A1 PRO 133 HG2 -0.18 0.01 -0.00 -0.04 2.03 1.82 1fr9A1 PRO 133 HG3 -0.29 0.00 -0.01 -0.04 2.03 1.69 1fr9A1 PRO 133 HD2 -0.10 0.15 0.07 -0.04 3.68 3.77 1fr9A1 PRO 133 HD3 -0.12 0.12 -0.44 -0.04 3.65 3.16 1fr9A1 THR 134 H 0.00 0.06 -0.35 -0.55 8.28 7.45 1fr9A1 THR 134 HA -0.02 0.21 0.71 -0.75 4.39 4.53 1fr9A1 THR 134 HB -0.00 0.01 0.09 -0.04 4.32 4.38 1fr9A1 THR 134 HG23 -0.07 -0.02 -0.05 -0.04 1.22 1.04 1fr9A1 ILE 135 H 0.12 0.36 -0.36 -0.55 8.25 7.82 1fr9A1 ILE 135 HA 0.12 0.41 0.95 -0.75 4.18 4.91 1fr9A1 ILE 135 HB 0.01 -0.06 0.32 -0.04 1.89 2.12 1fr9A1 ILE 135 HG12 0.09 0.06 0.05 -0.04 1.49 1.65 1fr9A1 ILE 135 HG13 0.11 -0.18 -0.04 -0.04 1.21 1.06 1fr9A1 ILE 135 HG23 0.04 0.02 0.02 -0.04 0.93 0.97 1fr9A1 ILE 135 HD13 0.04 0.00 0.04 -0.04 0.88 0.92 1fr9A1 ALA 136 H 0.23 0.44 0.04 -0.55 8.40 8.56 1fr9A1 ALA 136 HA 0.23 0.23 1.16 -0.75 4.34 5.20 1fr9A1 ALA 136 HB3 0.26 0.01 -0.20 -0.04 1.41 1.44 1fr9A1 LEU 137 H 0.20 0.59 0.32 -0.55 8.37 8.93 1fr9A1 LEU 137 HA 0.23 0.26 0.91 -0.75 4.35 5.00 1fr9A1 LEU 137 HB2 0.08 -0.05 -0.04 -0.04 1.64 1.59 1fr9A1 LEU 137 HB3 0.11 -0.00 0.09 -0.04 1.64 1.79 1fr9A1 LEU 137 HG 0.19 0.03 -0.32 -0.04 1.64 1.50 1fr9A1 LEU 137 HD13 0.04 0.03 -0.17 -0.04 0.93 0.79 1fr9A1 LEU 137 HD23 -0.28 0.01 -0.20 -0.04 0.89 0.37 1fr9A1 VAL 138 H 0.43 0.75 0.39 -0.55 8.24 9.26 1fr9A1 VAL 138 HA 0.33 0.23 1.07 -0.75 4.13 5.02 1fr9A1 VAL 138 HB 0.55 -0.02 0.07 -0.04 2.12 2.68 1fr9A1 VAL 138 HG13 0.24 -0.00 -0.22 -0.04 0.97 0.95 1fr9A1 VAL 138 HG23 0.36 -0.01 -0.31 -0.04 0.95 0.94 1fr9A1 ASN 139 H 0.01 0.78 0.41 -0.55 8.53 9.19 1fr9A1 ASN 139 HA -0.86 0.25 0.95 -0.75 4.76 4.35 1fr9A1 ASN 139 HB2 -1.26 0.08 0.19 -0.04 2.88 1.84 1fr9A1 ASN 139 HB3 -0.34 -0.06 0.24 -0.04 2.79 2.58 1fr9A1 ASN 139 HD21 -0.68 -0.03 0.03 -0.04 7.03 6.31 1fr9A1 ASN 139 HD22 -2.16 0.03 0.01 -0.04 7.74 5.58 1fr9A1 ARG 140 H -0.23 0.74 0.38 -0.55 8.46 8.80 1fr9A1 ARG 140 HA 0.07 0.02 0.22 -0.75 4.34 3.91 1fr9A1 ARG 140 HB2 0.09 -0.03 0.16 -0.04 1.90 2.08 1fr9A1 ARG 140 HB3 0.24 0.16 0.11 -0.04 1.80 2.27 1fr9A1 ARG 140 HG2 -0.10 -0.02 0.24 -0.04 1.67 1.75 1fr9A1 ARG 140 HG3 -0.04 -0.09 -0.17 -0.04 1.67 1.33 1fr9A1 ARG 140 HD2 0.05 0.45 0.02 -0.04 3.22 3.70 1fr9A1 ARG 140 HD3 -0.00 -0.11 -0.01 -0.04 3.22 3.05 1fr9A1 ALA 141 H -0.16 0.10 -0.41 -0.55 8.40 7.37 1fr9A1 ALA 141 HA -0.04 0.07 0.52 -0.75 4.34 4.14 1fr9A1 ALA 141 HB3 -0.07 0.02 0.07 -0.04 1.41 1.38 1fr9A1 ILE 142 H 0.00 0.48 -0.27 -0.55 8.25 7.91 1fr9A1 ILE 142 HA 0.05 0.16 0.91 -0.75 4.18 4.54 1fr9A1 ILE 142 HB 0.17 -0.10 0.14 -0.04 1.89 2.05 1fr9A1 ILE 142 HG12 0.07 0.33 0.09 -0.04 1.49 1.95 1fr9A1 ILE 142 HG13 0.16 -0.06 -0.14 -0.04 1.21 1.13 1fr9A1 ILE 142 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.86 1fr9A1 ILE 142 HD13 0.16 -0.02 -0.08 -0.04 0.88 0.89 1fr9A1 GLU 143 H 0.02 0.64 -0.30 -0.55 8.60 8.41 1fr9A1 GLU 143 HA -0.00 -0.04 0.29 -0.75 4.29 3.78 1fr9A1 GLU 143 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 1fr9A1 GLU 143 HB3 0.01 0.14 0.14 -0.04 1.99 2.24 1fr9A1 GLU 143 HG2 0.00 -0.07 -0.30 -0.04 2.34 1.93 1fr9A1 GLU 143 HG3 -0.01 -0.07 -0.04 -0.04 2.34 2.17 1fr9A1 PRO 144 HA 0.01 0.04 0.45 -0.51 4.44 4.43 1fr9A1 PRO 144 HB2 0.02 0.04 0.01 -0.04 2.28 2.31 1fr9A1 PRO 144 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1fr9A1 PRO 144 HG2 0.01 0.09 0.06 -0.04 2.03 2.15 1fr9A1 PRO 144 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1fr9A1 PRO 144 HD2 0.02 0.34 -0.14 -0.04 3.68 3.86 1fr9A1 PRO 144 HD3 0.01 0.16 0.07 -0.04 3.65 3.85 1fr9A1 LEU 145 H 0.07 0.25 -0.24 -0.55 8.37 7.90 1fr9A1 LEU 145 HA 0.09 0.03 0.47 -0.75 4.35 4.18 1fr9A1 LEU 145 HB2 0.07 0.03 0.11 -0.04 1.64 1.81 1fr9A1 LEU 145 HB3 0.22 0.12 0.07 -0.04 1.64 2.01 1fr9A1 LEU 145 HG 0.23 -0.07 -0.13 -0.04 1.64 1.62 1fr9A1 LEU 145 HD13 0.05 -0.00 0.00 -0.04 0.93 0.93 1fr9A1 LEU 145 HD23 -0.12 0.03 -0.08 -0.04 0.89 0.68 1fr9A1 LEU 146 H 0.09 0.63 -0.16 -0.55 8.37 8.38 1fr9A1 LEU 146 HA -0.46 -0.01 0.41 -0.75 4.35 3.53 1fr9A1 LEU 146 HB2 -0.30 0.04 -0.01 -0.04 1.64 1.34 1fr9A1 LEU 146 HB3 -0.15 0.13 0.06 -0.04 1.64 1.64 1fr9A1 LEU 146 HG -0.32 -0.02 -0.25 -0.04 1.64 1.01 1fr9A1 LEU 146 HD13 -1.04 -0.04 -0.05 -0.04 0.93 -0.24 1fr9A1 LEU 146 HD23 -0.28 0.03 -0.11 -0.04 0.89 0.49 1fr9A1 LEU 147 H -0.05 0.63 -0.08 -0.55 8.37 8.33 1fr9A1 LEU 147 HA -0.13 -0.01 0.48 -0.75 4.35 3.93 1fr9A1 LEU 147 HB2 -0.02 0.04 0.10 -0.04 1.64 1.71 1fr9A1 LEU 147 HB3 -0.01 0.12 0.16 -0.04 1.64 1.87 1fr9A1 LEU 147 HG 0.00 -0.01 -0.20 -0.04 1.64 1.39 1fr9A1 LEU 147 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 1fr9A1 LEU 147 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1fr9A1 GLU 148 H 0.01 0.62 -0.14 -0.55 8.60 8.55 1fr9A1 GLU 148 HA -0.01 0.01 0.37 -0.75 4.29 3.91 1fr9A1 GLU 148 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 1fr9A1 GLU 148 HB3 0.07 0.12 0.16 -0.04 1.99 2.29 1fr9A1 GLU 148 HG2 0.04 -0.01 -0.21 -0.04 2.34 2.12 1fr9A1 GLU 148 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 1fr9A1 TYR 149 H 0.12 0.56 -0.22 -0.55 8.29 8.20 1fr9A1 TYR 149 HA -0.02 -0.00 0.39 -0.75 4.56 4.16 1fr9A1 TYR 149 HB2 0.12 0.12 0.09 -0.04 3.06 3.35 1fr9A1 TYR 149 HB3 -0.20 0.12 0.12 -0.04 2.98 2.99 1fr9A1 TYR 149 HD2 -0.07 0.06 -0.15 -0.04 7.15 6.95 1fr9A1 TYR 149 HE2 -0.01 -0.03 -0.30 -0.04 6.85 6.47 1fr9A1 LEU 150 H -0.16 0.57 -0.14 -0.55 8.37 8.10 1fr9A1 LEU 150 HA -0.32 0.21 0.50 -0.75 4.35 3.99 1fr9A1 LEU 150 HB2 -0.70 0.11 0.14 -0.04 1.64 1.15 1fr9A1 LEU 150 HB3 -1.30 -0.09 0.01 -0.04 1.64 0.22 1fr9A1 LEU 150 HG -0.24 0.10 -0.01 -0.04 1.64 1.45 1fr9A1 LEU 150 HD13 -0.31 -0.05 -0.21 -0.04 0.93 0.33 1fr9A1 LEU 150 HD23 -0.17 0.03 -0.01 -0.04 0.89 0.69 1fr9A1 GLN 151 H -0.21 0.66 -0.09 -0.55 8.47 8.28 1fr9A1 GLN 151 HA 0.02 0.01 0.46 -0.75 4.36 4.09 1fr9A1 GLN 151 HB2 -0.04 0.10 0.14 -0.04 2.15 2.31 1fr9A1 GLN 151 HB3 0.01 -0.06 0.01 -0.04 2.02 1.94 1fr9A1 GLN 151 HG2 0.13 -0.06 0.03 -0.04 2.40 2.46 1fr9A1 GLN 151 HG3 -0.01 0.08 0.06 -0.04 2.39 2.48 1fr9A1 GLN 151 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 1fr9A1 GLN 151 HE22 0.08 -0.02 -0.02 -0.04 7.69 7.68 1fr9A1 ALA 152 H -0.12 0.41 -0.41 -0.55 8.40 7.74 1fr9A1 ALA 152 HA -0.05 0.05 0.52 -0.75 4.34 4.10 1fr9A1 ALA 152 HB3 -0.09 0.01 0.12 -0.04 1.41 1.40 1fr9A1 GLY 153 H -0.13 0.45 -0.64 -0.55 8.43 7.56 1fr9A1 GLY 153 HA2 -0.07 0.03 0.28 -0.51 4.01 3.74 1fr9A1 GLY 153 HA3 -0.08 0.05 0.64 -0.51 4.01 4.11 1fr9A1 GLU 154 H -0.35 0.41 -0.02 -0.55 8.60 8.08 1fr9A1 GLU 154 HA -0.27 0.02 0.53 -0.75 4.29 3.82 1fr9A1 GLU 154 HB2 -1.69 0.15 -0.01 -0.04 2.09 0.49 1fr9A1 GLU 154 HB3 -1.06 -0.18 -0.00 -0.04 1.99 0.71 1fr9A1 GLU 154 HG2 -0.35 0.09 -0.09 -0.04 2.34 1.95 1fr9A1 GLU 154 HG3 -0.46 -0.02 -0.02 -0.04 2.34 1.80 1fr9A1 ARG 155 H -0.12 -0.08 0.18 -0.55 8.46 7.90 1fr9A1 ARG 155 HA -0.01 0.26 0.84 -0.75 4.34 4.67 1fr9A1 ARG 155 HB2 -0.03 -0.04 -0.03 -0.04 1.90 1.76 1fr9A1 ARG 155 HB3 -0.03 -0.08 -0.00 -0.04 1.80 1.65 1fr9A1 ARG 155 HG2 -0.05 0.09 -0.17 -0.04 1.67 1.50 1fr9A1 ARG 155 HG3 -0.08 0.14 -0.37 -0.04 1.67 1.32 1fr9A1 ARG 155 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.10 1fr9A1 ARG 155 HD3 -0.02 -0.11 -0.06 -0.04 3.22 2.98 1fr9A1 ARG 156 H 0.08 0.02 0.13 -0.55 8.46 8.13 1fr9A1 ARG 156 HA 0.01 0.04 0.40 -0.75 4.34 4.04 1fr9A1 ARG 156 HB2 0.12 0.04 0.15 -0.04 1.90 2.18 1fr9A1 ARG 156 HB3 0.02 -0.13 0.00 -0.04 1.80 1.66 1fr9A1 ARG 156 HG2 0.00 0.03 0.05 -0.04 1.67 1.71 1fr9A1 ARG 156 HG3 0.01 -0.01 0.08 -0.04 1.67 1.72 1fr9A1 ARG 156 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1fr9A1 ARG 156 HD3 0.00 0.06 0.02 -0.04 3.22 3.27 1fr9A1 VAL 157 H -0.05 0.13 0.21 -0.55 8.24 7.99 1fr9A1 VAL 157 HA -0.06 0.17 0.34 -0.75 4.13 3.82 1fr9A1 VAL 157 HB -0.15 -0.09 0.11 -0.04 2.12 1.95 1fr9A1 VAL 157 HG13 -0.18 0.02 -0.29 -0.04 0.97 0.48 1fr9A1 VAL 157 HG23 -0.09 0.01 0.05 -0.04 0.95 0.88 1fr9A1 MET 158 H -0.21 0.10 0.02 -0.55 8.47 7.84 1fr9A1 MET 158 HA -0.63 0.13 0.44 -0.75 4.52 3.70 1fr9A1 MET 158 HB2 -0.36 -0.02 0.08 -0.04 2.15 1.81 1fr9A1 MET 158 HB3 -0.20 0.03 -0.01 -0.04 2.03 1.81 1fr9A1 MET 158 HG2 -0.27 0.06 -0.09 -0.04 2.63 2.28 1fr9A1 MET 158 HG3 -1.41 0.03 -0.02 -0.04 2.56 1.12 1fr9A1 MET 158 HE3 -0.21 -0.02 -0.02 -0.04 2.10 1.81 1fr9A1 VAL 159 H -0.07 0.01 -0.38 -0.55 8.24 7.25 1fr9A1 VAL 159 HA -0.04 0.09 0.35 -0.75 4.13 3.77 1fr9A1 VAL 159 HB 0.11 0.02 -0.01 -0.04 2.12 2.20 1fr9A1 VAL 159 HG13 0.10 0.03 -0.14 -0.04 0.97 0.91 1fr9A1 VAL 159 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.91 1fr9A1 PHE 160 H -0.05 0.35 -0.27 -0.55 8.34 7.82 1fr9A1 PHE 160 HA -0.58 0.05 0.39 -0.75 4.62 3.73 1fr9A1 PHE 160 HB2 -1.42 -0.00 -0.01 -0.04 3.15 1.68 1fr9A1 PHE 160 HB3 -0.42 0.08 0.09 -0.04 3.06 2.78 1fr9A1 PHE 160 HD2 -0.61 0.00 -0.16 -0.04 7.28 6.47 1fr9A1 PHE 160 HE2 -0.13 0.02 -0.31 -0.04 7.38 6.92 1fr9A1 PHE 160 HZ -0.10 0.08 -0.10 -0.04 7.32 7.16 1fr9A1 MET 161 H -0.17 0.52 -0.11 -0.55 8.47 8.16 1fr9A1 MET 161 HA -0.33 0.05 0.33 -0.75 4.52 3.81 1fr9A1 MET 161 HB2 -0.50 -0.03 0.03 -0.04 2.15 1.60 1fr9A1 MET 161 HB3 0.10 -0.01 -0.11 -0.04 2.03 1.97 1fr9A1 MET 161 HG2 0.12 0.01 -0.10 -0.04 2.63 2.62 1fr9A1 MET 161 HG3 0.04 0.02 -0.07 -0.04 2.56 2.51 1fr9A1 MET 161 HE3 0.02 -0.03 -0.11 -0.04 2.10 1.93 1fr9A1 ARG 162 H -0.14 0.60 -0.21 -0.55 8.46 8.15 1fr9A1 ARG 162 HA 0.14 0.17 0.48 -0.75 4.34 4.37 1fr9A1 ARG 162 HB2 -0.02 0.05 0.13 -0.04 1.90 2.02 1fr9A1 ARG 162 HB3 0.05 -0.01 0.00 -0.04 1.80 1.80 1fr9A1 ARG 162 HG2 0.35 0.08 -0.04 -0.04 1.67 2.02 1fr9A1 ARG 162 HG3 0.06 0.05 -0.02 -0.04 1.67 1.72 1fr9A1 ARG 162 HD2 0.07 -0.04 -0.06 -0.04 3.22 3.14 1fr9A1 ARG 162 HD3 0.13 0.04 -0.02 -0.04 3.22 3.32 1fr9A1 LEU 163 H -0.20 0.51 -0.15 -0.55 8.37 7.99 1fr9A1 LEU 163 HA -0.07 0.01 0.37 -0.75 4.35 3.90 1fr9A1 LEU 163 HB2 -0.06 -0.09 0.09 -0.04 1.64 1.55 1fr9A1 LEU 163 HB3 -0.24 0.15 0.24 -0.04 1.64 1.74 1fr9A1 LEU 163 HG -0.09 -0.01 -0.09 -0.04 1.64 1.41 1fr9A1 LEU 163 HD13 0.09 -0.03 -0.03 -0.04 0.93 0.92 1fr9A1 LEU 163 HD23 -0.37 -0.01 -0.16 -0.04 0.89 0.31 1fr9A1 ALA 164 H -0.42 0.38 -0.34 -0.55 8.40 7.48 1fr9A1 ALA 164 HA -0.20 0.05 0.52 -0.75 4.34 3.96 1fr9A1 ALA 164 HB3 -0.44 -0.01 0.05 -0.04 1.41 0.98 1fr9A1 GLY 165 H -0.06 0.41 -0.46 -0.55 8.43 7.77 1fr9A1 GLY 165 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 1fr9A1 GLY 165 HA3 0.01 0.11 0.88 -0.51 4.01 4.50 1fr9A1 GLY 166 H 0.06 0.37 0.14 -0.55 8.43 8.45 1fr9A1 GLY 166 HA2 0.08 0.20 0.62 -0.51 4.01 4.40 1fr9A1 GLY 166 HA3 0.21 -0.06 0.27 -0.51 4.01 3.93 1fr9A1 HIS 167 H -0.41 0.44 0.35 -0.55 8.41 8.25 1fr9A1 HIS 167 HA -0.36 0.02 0.51 -0.75 4.63 4.04 1fr9A1 HIS 167 HB2 -0.22 -0.10 0.15 -0.04 3.26 3.05 1fr9A1 HIS 167 HB3 -0.10 0.14 -0.12 -0.04 3.20 3.07 1fr9A1 HIS 167 HD2 -0.05 0.06 -0.03 -0.04 6.97 6.91 1fr9A1 HIS 167 HE1 -0.12 0.40 0.06 -0.04 7.75 8.05 1fr9A1 ALA 168 H -0.59 0.10 0.13 -0.55 8.40 7.49 1fr9A1 ALA 168 HA -1.60 0.16 0.59 -0.75 4.34 2.74 1fr9A1 ALA 168 HB3 -0.32 -0.03 -0.05 -0.04 1.41 0.97 1fr9A1 VAL 169 H -0.26 0.54 0.39 -0.55 8.24 8.36 1fr9A1 VAL 169 HA -0.04 0.19 0.93 -0.75 4.13 4.46 1fr9A1 VAL 169 HB 0.11 -0.03 0.03 -0.04 2.12 2.18 1fr9A1 VAL 169 HG13 -0.06 0.00 -0.23 -0.04 0.97 0.64 1fr9A1 VAL 169 HG23 -0.09 0.05 -0.15 -0.04 0.95 0.72 1fr9A1 ASP 170 H -0.04 0.22 0.12 -0.55 8.40 8.15 1fr9A1 ASP 170 HA 0.10 0.04 0.60 -0.75 4.63 4.62 1fr9A1 ASP 170 HB2 -0.03 0.05 0.09 -0.04 2.71 2.77 1fr9A1 ASP 170 HB3 -0.04 0.07 0.19 -0.04 2.70 2.87 1fr9A1 PHE 171 H 0.24 0.71 0.36 -0.55 8.34 9.10 1fr9A1 PHE 171 HA 0.09 0.19 0.81 -0.75 4.62 4.95 1fr9A1 PHE 171 HB2 -0.24 0.06 0.06 -0.04 3.15 2.98 1fr9A1 PHE 171 HB3 0.15 -0.03 0.21 -0.04 3.06 3.34 1fr9A1 PHE 171 HD2 -0.39 0.05 -0.12 -0.04 7.28 6.78 1fr9A1 PHE 171 HE2 -0.14 -0.01 -0.18 -0.04 7.38 7.01 1fr9A1 PHE 171 HZ -0.03 0.06 -0.04 -0.04 7.32 7.26 1fr9A1 SER 172 H 0.15 0.11 -0.18 -0.55 8.46 7.99 1fr9A1 SER 172 HA 0.19 0.37 0.18 -0.75 4.49 4.47 1fr9A1 SER 172 HB2 0.11 0.06 0.06 -0.04 3.95 4.13 1fr9A1 SER 172 HB3 0.14 -0.09 -0.01 -0.04 3.93 3.93 1fr9A1 ASP 173 H 0.18 0.05 -0.46 -0.55 8.40 7.62 1fr9A1 ASP 173 HA 0.08 0.16 0.63 -0.75 4.63 4.74 1fr9A1 ASP 173 HB2 -0.02 0.02 0.09 -0.04 2.71 2.77 1fr9A1 ASP 173 HB3 0.04 -0.01 0.01 -0.04 2.70 2.69 1fr9A1 HIS 174 H 0.41 0.58 -0.36 -0.55 8.41 8.50 1fr9A1 HIS 174 HA 0.09 0.14 0.76 -0.75 4.63 4.87 1fr9A1 HIS 174 HB2 0.46 0.09 0.22 -0.04 3.26 3.99 1fr9A1 HIS 174 HB3 0.14 0.01 0.07 -0.04 3.20 3.39 1fr9A1 HIS 174 HD2 0.14 0.01 -0.00 -0.04 6.97 7.07 1fr9A1 HIS 174 HE1 -0.09 0.03 -0.05 -0.04 7.75 7.59 1fr9A1 LYS 175 H 0.07 0.31 0.04 -0.55 8.42 8.29 1fr9A1 LYS 175 HA 0.10 -0.01 0.29 -0.75 4.32 3.95 1fr9A1 LYS 175 HB2 0.05 0.06 0.08 -0.04 1.87 2.01 1fr9A1 LYS 175 HB3 0.02 0.02 0.14 -0.04 1.79 1.93 1fr9A1 LYS 175 HG2 0.04 0.02 -0.13 -0.04 1.46 1.35 1fr9A1 LYS 175 HG3 0.07 -0.03 -0.12 -0.04 1.46 1.33 1fr9A1 LYS 175 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 1fr9A1 LYS 175 HD3 0.04 0.01 -0.00 -0.04 1.68 1.68 1fr9A1 LYS 175 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 1fr9A1 LYS 175 HE3 0.07 -0.02 -0.01 -0.04 2.99 2.99 1fr9A1 ASP 176 H 0.09 0.16 0.21 -0.55 8.40 8.32 1fr9A1 ASP 176 HA 0.04 -0.04 0.33 -0.75 4.63 4.20 1fr9A1 ASP 176 HB2 -0.03 0.24 -0.30 -0.04 2.71 2.58 1fr9A1 ASP 176 HB3 -0.16 0.01 0.19 -0.04 2.70 2.70 1fr9A1 ALA 177 H -0.01 0.44 -0.44 -0.55 8.40 7.84 1fr9A1 ALA 177 HA -0.20 0.21 0.29 -0.75 4.34 3.88 1fr9A1 ALA 177 HB3 -0.36 0.02 -0.04 -0.04 1.41 0.99 1fr9A1 PHE 178 H -0.04 0.01 -0.38 -0.55 8.34 7.38 1fr9A1 PHE 178 HA -0.19 0.23 0.65 -0.75 4.62 4.55 1fr9A1 PHE 178 HB2 -0.19 -0.04 -0.02 -0.04 3.15 2.86 1fr9A1 PHE 178 HB3 -0.80 -0.03 0.07 -0.04 3.06 2.25 1fr9A1 PHE 178 HD2 -0.23 0.04 -0.03 -0.04 7.28 7.03 1fr9A1 PHE 178 HE2 -0.25 0.02 -0.00 -0.04 7.38 7.11 1fr9A1 PHE 178 HZ -0.96 -0.01 -0.03 -0.04 7.32 6.28 1fr9A1 VAL 179 H -0.09 0.29 -0.39 -0.55 8.24 7.50 1fr9A1 VAL 179 HA 0.03 -0.03 0.52 -0.75 4.13 3.90 1fr9A1 VAL 179 HB -0.37 0.08 0.02 -0.04 2.12 1.81 1fr9A1 VAL 179 HG13 -0.55 -0.01 -0.22 -0.04 0.97 0.15 1fr9A1 VAL 179 HG23 -0.23 -0.01 0.05 -0.04 0.95 0.72 1fr9A1 ASN 180 H 0.06 0.10 0.19 -0.55 8.53 8.32 1fr9A1 ASN 180 HA -0.04 0.46 1.21 -0.75 4.76 5.63 1fr9A1 ASN 180 HB2 0.04 -0.01 -0.07 -0.04 2.88 2.79 1fr9A1 ASN 180 HB3 0.09 0.03 -0.11 -0.04 2.79 2.76 1fr9A1 ASN 180 HD21 0.06 -0.02 0.03 -0.04 7.03 7.05 1fr9A1 ASN 180 HD22 0.06 -0.02 0.05 -0.04 7.74 7.79 1fr9A1 VAL 181 H -0.05 0.74 0.21 -0.55 8.24 8.59 1fr9A1 VAL 181 HA 0.06 0.03 0.70 -0.75 4.13 4.16 1fr9A1 VAL 181 HB -0.03 0.01 0.18 -0.04 2.12 2.24 1fr9A1 VAL 181 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.85 1fr9A1 VAL 181 HG23 -0.15 0.05 -0.11 -0.04 0.95 0.70 1fr9A1 ASN 182 H 0.08 0.20 0.10 -0.55 8.53 8.36 1fr9A1 ASN 182 HA 0.04 0.10 0.50 -0.75 4.76 4.64 1fr9A1 ASN 182 HB2 0.06 -0.05 0.15 -0.04 2.88 3.00 1fr9A1 ASN 182 HB3 0.04 0.01 0.00 -0.04 2.79 2.80 1fr9A1 ASN 182 HD21 0.05 0.00 0.01 -0.04 7.03 7.06 1fr9A1 ASN 182 HD22 0.07 -0.00 0.06 -0.04 7.74 7.83 1fr9A1 THR 183 H 0.07 0.04 0.05 -0.55 8.28 7.90 1fr9A1 THR 183 HA 0.05 0.31 0.85 -0.75 4.39 4.84 1fr9A1 THR 183 HB 0.04 0.05 0.14 -0.04 4.32 4.51 1fr9A1 THR 183 HG23 0.04 0.03 -0.18 -0.04 1.22 1.07 1fr9A1 PRO 184 HA 0.05 0.13 0.57 -0.51 4.44 4.68 1fr9A1 PRO 184 HB2 0.03 0.01 0.06 -0.04 2.28 2.34 1fr9A1 PRO 184 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 1fr9A1 PRO 184 HG2 0.03 0.08 0.11 -0.04 2.03 2.21 1fr9A1 PRO 184 HG3 0.04 0.10 0.11 -0.04 2.03 2.24 1fr9A1 PRO 184 HD2 0.04 0.09 0.25 -0.04 3.68 4.02 1fr9A1 PRO 184 HD3 0.04 0.22 0.23 -0.04 3.65 4.10 1fr9A1 GLU 185 H 0.04 0.13 -0.14 -0.55 8.60 8.08 1fr9A1 GLU 185 HA 0.03 0.14 0.56 -0.75 4.29 4.27 1fr9A1 GLU 185 HB2 0.04 -0.06 0.05 -0.04 2.09 2.08 1fr9A1 GLU 185 HB3 0.03 0.07 -0.03 -0.04 1.99 2.02 1fr9A1 GLU 185 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 1fr9A1 GLU 185 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1fr9A1 GLU 186 H 0.08 0.04 -0.18 -0.55 8.60 7.99 1fr9A1 GLU 186 HA 0.12 0.11 0.50 -0.75 4.29 4.28 1fr9A1 GLU 186 HB2 0.12 -0.01 0.15 -0.04 2.09 2.32 1fr9A1 GLU 186 HB3 0.14 -0.10 0.20 -0.04 1.99 2.19 1fr9A1 GLU 186 HG2 0.19 0.01 0.20 -0.04 2.34 2.70 1fr9A1 GLU 186 HG3 0.43 0.07 -0.09 -0.04 2.34 2.71 1fr9A1 LEU 187 H 0.11 0.39 -0.21 -0.55 8.37 8.12 1fr9A1 LEU 187 HA 0.22 0.03 0.27 -0.75 4.35 4.12 1fr9A1 LEU 187 HB2 0.08 -0.00 0.06 -0.04 1.64 1.74 1fr9A1 LEU 187 HB3 0.08 0.13 0.18 -0.04 1.64 1.99 1fr9A1 LEU 187 HG 0.07 0.01 -0.09 -0.04 1.64 1.59 1fr9A1 LEU 187 HD13 0.07 -0.03 0.04 -0.04 0.93 0.98 1fr9A1 LEU 187 HD23 0.04 0.03 -0.19 -0.04 0.89 0.73 1fr9A1 ALA 188 H 0.07 0.35 -0.31 -0.55 8.40 7.96 1fr9A1 ALA 188 HA 0.05 -0.02 0.51 -0.75 4.34 4.12 1fr9A1 ALA 188 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1fr9A1 ARG 189 H 0.01 0.37 -0.23 -0.55 8.46 8.05 1fr9A1 ARG 189 HA -0.20 0.02 0.47 -0.75 4.34 3.89 1fr9A1 ARG 189 HB2 -0.36 0.11 0.10 -0.04 1.90 1.70 1fr9A1 ARG 189 HB3 -0.57 -0.04 0.09 -0.04 1.80 1.24 1fr9A1 ARG 189 HG2 -0.13 -0.02 0.05 -0.04 1.67 1.53 1fr9A1 ARG 189 HG3 -0.05 0.07 0.12 -0.04 1.67 1.77 1fr9A1 ARG 189 HD2 -0.03 -0.06 0.01 -0.04 3.22 3.10 1fr9A1 ARG 189 HD3 -0.01 -0.04 0.05 -0.04 3.22 3.18 1fr9A1 TRP 190 H 0.13 0.29 -0.44 -0.55 7.97 7.41 1fr9A1 TRP 190 HA 0.04 0.17 0.82 -0.75 4.62 4.90 1fr9A1 TRP 190 HB2 0.06 0.05 0.05 -0.04 3.23 3.34 1fr9A1 TRP 190 HB3 0.17 -0.05 -0.00 -0.04 3.23 3.30 1fr9A1 TRP 190 HD1 0.05 0.11 -0.17 -0.04 7.22 7.16 1fr9A1 TRP 190 HE1 0.06 -0.08 -0.07 -0.04 10.20 10.06 1fr9A1 TRP 190 HE3 -0.00 0.02 0.02 -0.04 7.59 7.59 1fr9A1 TRP 190 HZ2 0.03 -0.07 -0.02 -0.04 7.44 7.34 1fr9A1 TRP 190 HZ3 -0.17 0.00 -0.01 -0.04 7.13 6.91 1fr9A1 TRP 190 HH2 -0.04 -0.05 -0.01 -0.04 7.19 7.05 1fr9A1 GLN 191 H 0.11 0.22 0.03 -0.55 8.47 8.29 1fr9A1 GLN 191 HA 0.11 -0.14 0.36 -0.75 4.36 3.95 1fr9A1 GLN 191 HB2 0.04 0.12 0.12 -0.04 2.15 2.39 1fr9A1 GLN 191 HB3 0.05 -0.10 0.07 -0.04 2.02 2.00 1fr9A1 GLN 191 HG2 0.08 0.23 0.05 -0.04 2.40 2.73 1fr9A1 GLN 191 HG3 0.05 -0.03 0.04 -0.04 2.39 2.41 1fr9A1 GLN 191 HE21 0.05 0.24 0.11 -0.04 6.97 7.33 1fr9A1 GLN 191 HE22 0.05 -0.02 0.00 -0.04 7.69 7.68 1fr9A1 GLU 192 H 0.08 -0.02 0.12 -0.55 8.60 8.24 1fr9A1 GLU 192 HA 0.06 0.25 0.43 -0.75 4.29 4.28 1fr9A1 GLU 192 HB2 0.10 0.02 0.10 -0.04 2.09 2.26 1fr9A1 GLU 192 HB3 0.06 -0.04 0.10 -0.04 1.99 2.07 1fr9A1 GLU 192 HG2 0.04 -0.01 0.05 -0.04 2.34 2.38 1fr9A1 GLU 192 HG3 0.08 0.06 0.02 -0.04 2.34 2.46