============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 24 1.040 35.421 8.235 -5.523 -99.200 -91.000 TRP6 24 1.020 33.688 6.774 -4.859 -99.200 -91.000 TYR 33 0.840 25.449 15.750 -10.579 -99.200 -91.000 PHE 34 1.000 27.009 17.230 -2.262 -99.200 -91.000 TRP 57 1.040 29.566 18.454 10.762 -99.200 -91.000 TRP6 57 1.020 28.740 20.396 9.708 -99.200 -91.000 PHE 58 1.000 32.295 16.049 13.405 -99.200 -91.000 HIS 87 0.900 23.288 26.477 8.901 -99.200 -91.000 PHE 88 1.000 17.742 24.590 11.983 -99.200 -91.000 TRP 113 1.040 18.812 18.535 -2.890 -99.200 -91.000 TRP6 113 1.020 19.075 16.997 -4.675 -99.200 -91.000 TYR 121 0.840 22.806 8.053 0.892 -99.200 -91.000 HIS 127 0.900 9.415 9.541 4.488 -99.200 -91.000 HIS 130 0.900 7.834 11.507 -6.712 -99.200 -91.000 PHE 134 1.000 18.396 14.049 -8.625 -99.200 -91.000 PHE 142 1.000 37.947 3.583 -7.044 -99.200 -91.000 PHE 147 1.000 30.591 -2.114 1.060 -99.200 -91.000 PHE 148 1.000 22.642 4.146 -2.205 -99.200 -91.000 TYR 156 0.840 13.487 3.960 -5.151 -99.200 -91.000 TYR 162 0.840 15.431 15.398 -13.222 -99.200 -91.000 TYR 177 0.840 32.442 11.275 -12.992 -99.200 -91.000 PHE 179 1.000 27.144 13.280 -13.213 -99.200 -91.000 TYR 182 0.840 18.141 4.422 -10.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hfpA1 VAL 1 HA -0.01 -0.14 0.22 -0.75 4.13 3.44 1hfpA1 VAL 1 HB -0.02 0.28 0.15 -0.04 2.12 2.49 1hfpA1 VAL 1 HG13 -0.01 -0.03 0.02 -0.04 0.97 0.92 1hfpA1 VAL 1 HG23 -0.03 -0.01 0.03 -0.04 0.95 0.90 1hfpA1 GLY 2 H -0.03 0.69 0.19 -0.55 8.43 8.73 1hfpA1 GLY 2 HA2 -0.01 0.05 0.63 -0.51 4.01 4.18 1hfpA1 GLY 2 HA3 -0.02 -0.16 0.34 -0.51 4.01 3.66 1hfpA1 SER 3 H -0.05 0.01 0.12 -0.55 8.46 8.00 1hfpA1 SER 3 HA -0.04 0.07 0.54 -0.75 4.49 4.30 1hfpA1 SER 3 HB2 -0.09 -0.06 0.12 -0.04 3.95 3.88 1hfpA1 SER 3 HB3 -0.21 0.04 -0.19 -0.04 3.93 3.54 1hfpA1 LEU 4 H -0.11 0.21 0.21 -0.55 8.37 8.14 1hfpA1 LEU 4 HA -0.20 0.22 0.91 -0.75 4.35 4.52 1hfpA1 LEU 4 HB2 -0.10 0.05 0.00 -0.04 1.64 1.55 1hfpA1 LEU 4 HB3 -0.08 0.11 0.20 -0.04 1.64 1.83 1hfpA1 LEU 4 HG -0.09 -0.03 -0.21 -0.04 1.64 1.27 1hfpA1 LEU 4 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 1hfpA1 LEU 4 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.65 1hfpA1 ASN 5 H -0.32 0.60 0.40 -0.55 8.53 8.67 1hfpA1 ASN 5 HA -0.12 0.21 1.04 -0.75 4.76 5.13 1hfpA1 ASN 5 HB2 -1.62 -0.02 0.01 -0.04 2.88 1.21 1hfpA1 ASN 5 HB3 -0.70 0.03 -0.02 -0.04 2.79 2.06 1hfpA1 ASN 5 HD21 -0.22 -0.05 -0.18 -0.04 7.03 6.54 1hfpA1 ASN 5 HD22 -0.06 -0.01 -0.05 -0.04 7.74 7.58 1hfpA1 CYS 6 H 0.15 0.59 0.45 -0.55 8.50 9.15 1hfpA1 CYS 6 HA 0.33 0.16 0.98 -0.75 4.58 5.29 1hfpA1 CYS 6 HB2 0.21 -0.04 0.10 -0.04 2.97 3.19 1hfpA1 CYS 6 HB3 0.40 0.01 0.04 -0.04 2.97 3.38 1hfpA1 ILE 7 H 0.50 0.62 0.32 -0.55 8.25 9.13 1hfpA1 ILE 7 HA 0.37 0.28 0.82 -0.75 4.18 4.89 1hfpA1 ILE 7 HB 0.40 0.03 -0.13 -0.04 1.89 2.14 1hfpA1 ILE 7 HG12 0.27 -0.04 -0.09 -0.04 1.49 1.59 1hfpA1 ILE 7 HG13 0.29 0.07 0.11 -0.04 1.21 1.64 1hfpA1 ILE 7 HG23 0.18 0.01 -0.09 -0.04 0.93 0.99 1hfpA1 ILE 7 HD13 -0.43 -0.01 -0.06 -0.04 0.88 0.34 1hfpA1 VAL 8 H 0.16 0.52 0.32 -0.55 8.24 8.69 1hfpA1 VAL 8 HA 0.16 0.11 0.54 -0.75 4.13 4.19 1hfpA1 VAL 8 HB -0.54 0.04 -0.25 -0.04 2.12 1.33 1hfpA1 VAL 8 HG13 -0.69 0.01 -0.17 -0.04 0.97 0.09 1hfpA1 VAL 8 HG23 -0.30 0.01 -0.11 -0.04 0.95 0.51 1hfpA1 ALA 9 H 0.11 0.32 0.20 -0.55 8.40 8.47 1hfpA1 ALA 9 HA -0.02 0.18 0.89 -0.75 4.34 4.63 1hfpA1 ALA 9 HB3 0.13 -0.01 0.07 -0.04 1.41 1.56 1hfpA1 VAL 10 H -0.11 0.63 0.33 -0.55 8.24 8.54 1hfpA1 VAL 10 HA 0.21 0.30 0.78 -0.75 4.13 4.67 1hfpA1 VAL 10 HB -0.16 -0.06 -0.29 -0.04 2.12 1.57 1hfpA1 VAL 10 HG13 -0.09 0.03 -0.13 -0.04 0.97 0.74 1hfpA1 VAL 10 HG23 0.13 0.01 -0.16 -0.04 0.95 0.89 1hfpA1 SER 11 H 0.26 0.27 0.24 -0.55 8.46 8.69 1hfpA1 SER 11 HA 0.01 0.21 0.64 -0.75 4.49 4.59 1hfpA1 SER 11 HB2 0.45 0.16 0.22 -0.04 3.95 4.73 1hfpA1 SER 11 HB3 0.70 0.08 0.07 -0.04 3.93 4.74 1hfpA1 GLN 12 H 0.09 0.72 0.38 -0.55 8.47 9.11 1hfpA1 GLN 12 HA 0.04 0.11 0.42 -0.75 4.36 4.17 1hfpA1 GLN 12 HB2 0.02 -0.01 -0.02 -0.04 2.15 2.09 1hfpA1 GLN 12 HB3 0.04 -0.10 -0.22 -0.04 2.02 1.70 1hfpA1 GLN 12 HG2 0.03 0.01 -0.04 -0.04 2.40 2.35 1hfpA1 GLN 12 HG3 0.02 0.04 0.04 -0.04 2.39 2.45 1hfpA1 GLN 12 HE21 -0.01 0.03 -0.10 -0.04 6.97 6.85 1hfpA1 GLN 12 HE22 -0.01 -0.03 -0.29 -0.04 7.69 7.32 1hfpA1 ASN 13 H 0.15 0.03 -0.17 -0.55 8.53 8.00 1hfpA1 ASN 13 HA 0.12 0.19 0.58 -0.75 4.76 4.89 1hfpA1 ASN 13 HB2 0.20 0.05 0.16 -0.04 2.88 3.26 1hfpA1 ASN 13 HB3 0.12 0.01 0.05 -0.04 2.79 2.93 1hfpA1 ASN 13 HD21 0.21 0.44 0.03 -0.04 7.03 7.67 1hfpA1 ASN 13 HD22 0.29 0.01 0.02 -0.04 7.74 8.01 1hfpA1 MET 14 H 0.17 0.53 -0.53 -0.55 8.47 8.10 1hfpA1 MET 14 HA 0.21 0.11 0.25 -0.75 4.52 4.33 1hfpA1 MET 14 HB2 0.31 0.14 0.07 -0.04 2.15 2.63 1hfpA1 MET 14 HB3 0.30 -0.01 0.22 -0.04 2.03 2.51 1hfpA1 MET 14 HG2 0.13 0.00 -0.29 -0.04 2.63 2.43 1hfpA1 MET 14 HG3 0.13 -0.01 -0.10 -0.04 2.56 2.54 1hfpA1 MET 14 HE3 0.27 -0.02 -0.15 -0.04 2.10 2.16 1hfpA1 GLY 15 H 0.23 -0.03 -0.23 -0.55 8.43 7.86 1hfpA1 GLY 15 HA2 -0.38 0.21 0.85 -0.51 4.01 4.18 1hfpA1 GLY 15 HA3 -0.07 0.06 0.34 -0.51 4.01 3.83 1hfpA1 ILE 16 H -0.16 0.54 0.43 -0.55 8.25 8.52 1hfpA1 ILE 16 HA 0.11 0.26 0.99 -0.75 4.18 4.79 1hfpA1 ILE 16 HB 0.13 0.05 0.12 -0.04 1.89 2.15 1hfpA1 ILE 16 HG12 0.11 -0.05 -0.42 -0.04 1.49 1.09 1hfpA1 ILE 16 HG13 0.03 -0.02 -0.20 -0.04 1.21 0.98 1hfpA1 ILE 16 HG23 0.21 0.03 -0.17 -0.04 0.93 0.96 1hfpA1 ILE 16 HD13 0.32 -0.03 -0.12 -0.04 0.88 1.01 1hfpA1 GLY 17 H -0.23 0.22 0.39 -0.55 8.43 8.26 1hfpA1 GLY 17 HA2 -0.33 0.29 0.80 -0.51 4.01 4.26 1hfpA1 GLY 17 HA3 -0.17 -0.03 0.29 -0.51 4.01 3.59 1hfpA1 LYS 18 H -0.21 0.88 0.12 -0.55 8.42 8.65 1hfpA1 LYS 18 HA -0.11 -0.06 0.57 -0.75 4.32 3.97 1hfpA1 LYS 18 HB2 -0.15 0.09 -0.06 -0.04 1.87 1.70 1hfpA1 LYS 18 HB3 -0.12 0.07 -0.09 -0.04 1.79 1.61 1hfpA1 LYS 18 HG2 -0.05 -0.12 -0.05 -0.04 1.46 1.20 1hfpA1 LYS 18 HG3 -0.05 0.03 -0.18 -0.04 1.46 1.22 1hfpA1 LYS 18 HD2 -0.03 -0.04 -0.12 -0.04 1.69 1.45 1hfpA1 LYS 18 HD3 -0.01 -0.02 -0.12 -0.04 1.68 1.49 1hfpA1 LYS 18 HE2 -0.07 0.09 -0.04 -0.04 2.99 2.92 1hfpA1 LYS 18 HE3 -0.06 -0.01 -0.12 -0.04 2.99 2.75 1hfpA1 ASN 19 H -0.05 0.11 0.04 -0.55 8.53 8.08 1hfpA1 ASN 19 HA -0.04 -0.00 0.34 -0.75 4.76 4.31 1hfpA1 ASN 19 HB2 -0.06 0.13 -0.26 -0.04 2.88 2.66 1hfpA1 ASN 19 HB3 -0.04 0.04 0.16 -0.04 2.79 2.91 1hfpA1 ASN 19 HD21 -0.02 0.00 -0.04 -0.04 7.03 6.93 1hfpA1 ASN 19 HD22 -0.03 0.06 -0.10 -0.04 7.74 7.62 1hfpA1 GLY 20 H -0.06 -0.03 -0.19 -0.55 8.43 7.60 1hfpA1 GLY 20 HA2 -0.04 -0.05 0.25 -0.51 4.01 3.66 1hfpA1 GLY 20 HA3 -0.04 0.12 0.31 -0.51 4.01 3.89 1hfpA1 ASP 21 H -0.13 0.31 -0.43 -0.55 8.40 7.60 1hfpA1 ASP 21 HA -0.15 0.20 0.58 -0.75 4.63 4.51 1hfpA1 ASP 21 HB2 -0.11 0.06 -0.11 -0.04 2.71 2.50 1hfpA1 ASP 21 HB3 -0.17 0.10 0.04 -0.04 2.70 2.63 1hfpA1 LEU 22 H -0.30 0.15 0.15 -0.55 8.37 7.82 1hfpA1 LEU 22 HA -0.66 0.20 0.59 -0.75 4.35 3.74 1hfpA1 LEU 22 HB2 -0.44 0.01 0.15 -0.04 1.64 1.32 1hfpA1 LEU 22 HB3 -1.19 -0.03 -0.00 -0.04 1.64 0.38 1hfpA1 LEU 22 HG -0.20 -0.04 0.01 -0.04 1.64 1.36 1hfpA1 LEU 22 HD13 -0.23 0.02 0.05 -0.04 0.93 0.72 1hfpA1 LEU 22 HD23 -0.21 -0.01 0.01 -0.04 0.89 0.64 1hfpA1 PRO 23 HA -0.35 0.12 0.35 -0.51 4.44 4.06 1hfpA1 PRO 23 HB2 -0.17 -0.04 -0.19 -0.04 2.28 1.85 1hfpA1 PRO 23 HB3 -0.12 0.24 -0.14 -0.04 2.02 1.96 1hfpA1 PRO 23 HG2 -0.35 -0.03 -0.39 -0.04 2.03 1.22 1hfpA1 PRO 23 HG3 -0.39 -0.08 -0.43 -0.04 2.03 1.09 1hfpA1 PRO 23 HD2 -2.94 0.10 -0.01 -0.04 3.68 0.79 1hfpA1 PRO 23 HD3 -0.96 0.34 -0.03 -0.04 3.65 2.96 1hfpA1 TRP 24 H -1.69 0.09 -0.34 -0.55 7.97 5.48 1hfpA1 TRP 24 HA -0.59 0.15 0.68 -0.75 4.62 4.11 1hfpA1 TRP 24 HB2 -0.59 0.08 -0.03 -0.04 3.23 2.65 1hfpA1 TRP 24 HB3 -2.24 -0.05 -0.16 -0.04 3.23 0.74 1hfpA1 TRP 24 HD1 -0.23 0.36 -0.29 -0.04 7.22 7.02 1hfpA1 TRP 24 HE1 -0.19 -0.04 -0.08 -0.04 10.20 9.85 1hfpA1 TRP 24 HE3 -0.56 -0.01 -0.22 -0.04 7.59 6.76 1hfpA1 TRP 24 HZ2 -0.13 0.01 -0.05 -0.04 7.44 7.23 1hfpA1 TRP 24 HZ3 -0.04 -0.01 -0.08 -0.04 7.13 6.96 1hfpA1 TRP 24 HH2 -0.08 0.25 -0.10 -0.04 7.19 7.22 1hfpA1 PRO 25 HA -0.02 0.09 0.42 -0.51 4.44 4.42 1hfpA1 PRO 25 HB2 0.05 0.06 0.01 -0.04 2.28 2.36 1hfpA1 PRO 25 HB3 0.04 0.00 0.09 -0.04 2.02 2.12 1hfpA1 PRO 25 HG2 0.11 0.01 -0.04 -0.04 2.03 2.08 1hfpA1 PRO 25 HG3 0.12 0.05 0.05 -0.04 2.03 2.21 1hfpA1 PRO 25 HD2 0.09 0.04 0.15 -0.04 3.68 3.92 1hfpA1 PRO 25 HD3 0.11 0.15 0.14 -0.04 3.65 4.01 1hfpA1 PRO 26 HA 0.04 0.02 0.35 -0.51 4.44 4.34 1hfpA1 PRO 26 HB2 0.01 -0.04 0.06 -0.04 2.28 2.27 1hfpA1 PRO 26 HB3 -0.01 0.03 0.03 -0.04 2.02 2.04 1hfpA1 PRO 26 HG2 -0.03 0.04 0.08 -0.04 2.03 2.08 1hfpA1 PRO 26 HG3 -0.05 0.10 0.09 -0.04 2.03 2.13 1hfpA1 PRO 26 HD2 0.01 0.07 0.18 -0.04 3.68 3.89 1hfpA1 PRO 26 HD3 -0.03 0.16 0.22 -0.04 3.65 3.96 1hfpA1 LEU 27 H 0.07 0.22 0.07 -0.55 8.37 8.19 1hfpA1 LEU 27 HA 0.05 0.13 0.71 -0.75 4.35 4.48 1hfpA1 LEU 27 HB2 -0.11 -0.05 0.15 -0.04 1.64 1.58 1hfpA1 LEU 27 HB3 -0.03 -0.09 0.04 -0.04 1.64 1.52 1hfpA1 LEU 27 HG 0.05 0.22 -0.15 -0.04 1.64 1.72 1hfpA1 LEU 27 HD13 -0.54 -0.01 -0.11 -0.04 0.93 0.23 1hfpA1 LEU 27 HD23 0.05 0.01 -0.16 -0.04 0.89 0.75 1hfpA1 ARG 28 H 0.05 0.26 0.04 -0.55 8.46 8.26 1hfpA1 ARG 28 HA 0.04 0.15 0.50 -0.75 4.34 4.27 1hfpA1 ARG 28 HB2 0.03 0.08 0.07 -0.04 1.90 2.05 1hfpA1 ARG 28 HB3 0.04 0.03 0.11 -0.04 1.80 1.94 1hfpA1 ARG 28 HG2 0.06 0.01 -0.79 -0.04 1.67 0.91 1hfpA1 ARG 28 HG3 0.04 0.05 -0.08 -0.04 1.67 1.64 1hfpA1 ARG 28 HD2 0.03 0.05 -0.02 -0.04 3.22 3.24 1hfpA1 ARG 28 HD3 0.04 -0.04 0.00 -0.04 3.22 3.19 1hfpA1 ASN 29 H 0.11 0.12 -0.09 -0.55 8.53 8.13 1hfpA1 ASN 29 HA 0.12 0.19 0.51 -0.75 4.76 4.82 1hfpA1 ASN 29 HB2 0.22 0.02 -0.05 -0.04 2.88 3.03 1hfpA1 ASN 29 HB3 0.17 0.07 0.05 -0.04 2.79 3.05 1hfpA1 ASN 29 HD21 0.06 0.04 0.02 -0.04 7.03 7.11 1hfpA1 ASN 29 HD22 0.10 0.02 0.00 -0.04 7.74 7.83 1hfpA1 GLU 30 H 0.08 0.05 -0.37 -0.55 8.60 7.81 1hfpA1 GLU 30 HA 0.23 0.13 0.49 -0.75 4.29 4.39 1hfpA1 GLU 30 HB2 -0.46 -0.06 0.02 -0.04 2.09 1.54 1hfpA1 GLU 30 HB3 -0.09 0.13 0.03 -0.04 1.99 2.02 1hfpA1 GLU 30 HG2 -0.37 -0.00 -0.04 -0.04 2.34 1.89 1hfpA1 GLU 30 HG3 -0.49 0.03 -0.06 -0.04 2.34 1.78 1hfpA1 GLY 31 H 0.08 0.28 -0.27 -0.55 8.43 7.97 1hfpA1 GLY 31 HA2 0.10 0.06 0.37 -0.51 4.01 4.03 1hfpA1 GLY 31 HA3 0.06 0.08 0.29 -0.51 4.01 3.93 1hfpA1 ARG 32 H 0.11 0.28 -0.23 -0.55 8.46 8.06 1hfpA1 ARG 32 HA 0.05 0.09 0.41 -0.75 4.34 4.13 1hfpA1 ARG 32 HB2 0.10 0.02 0.13 -0.04 1.90 2.11 1hfpA1 ARG 32 HB3 0.05 0.00 -0.05 -0.04 1.80 1.76 1hfpA1 ARG 32 HG2 0.04 0.01 0.04 -0.04 1.67 1.70 1hfpA1 ARG 32 HG3 0.06 0.18 0.09 -0.04 1.67 1.96 1hfpA1 ARG 32 HD2 0.06 -0.05 -0.02 -0.04 3.22 3.18 1hfpA1 ARG 32 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 1hfpA1 TYR 33 H 0.23 0.34 -0.35 -0.55 8.29 7.97 1hfpA1 TYR 33 HA -0.11 0.04 0.49 -0.75 4.56 4.22 1hfpA1 TYR 33 HB2 -0.06 -0.00 0.13 -0.04 3.06 3.08 1hfpA1 TYR 33 HB3 0.07 0.14 0.21 -0.04 2.98 3.35 1hfpA1 TYR 33 HD2 -0.17 0.02 -0.04 -0.04 7.15 6.91 1hfpA1 TYR 33 HE2 -0.16 0.02 -0.07 -0.04 6.85 6.60 1hfpA1 PHE 34 H 0.27 0.54 -0.10 -0.55 8.34 8.50 1hfpA1 PHE 34 HA -0.28 0.01 0.36 -0.75 4.62 3.95 1hfpA1 PHE 34 HB2 0.02 -0.02 0.07 -0.04 3.15 3.18 1hfpA1 PHE 34 HB3 -0.03 0.13 0.16 -0.04 3.06 3.28 1hfpA1 PHE 34 HD2 -0.07 0.01 -0.15 -0.04 7.28 7.03 1hfpA1 PHE 34 HE2 -0.04 0.02 -0.08 -0.04 7.38 7.24 1hfpA1 PHE 34 HZ -0.04 -0.00 -0.07 -0.04 7.32 7.17 1hfpA1 GLN 35 H 0.07 0.50 -0.27 -0.55 8.47 8.22 1hfpA1 GLN 35 HA -0.22 0.03 0.34 -0.75 4.36 3.75 1hfpA1 GLN 35 HB2 0.08 -0.02 0.08 -0.04 2.15 2.24 1hfpA1 GLN 35 HB3 -0.00 0.04 0.17 -0.04 2.02 2.19 1hfpA1 GLN 35 HG2 -0.09 0.04 -0.53 -0.04 2.40 1.78 1hfpA1 GLN 35 HG3 -0.07 0.02 -0.05 -0.04 2.39 2.25 1hfpA1 GLN 35 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 1hfpA1 GLN 35 HE22 -0.03 0.05 -0.06 -0.04 7.69 7.61 1hfpA1 ARG 36 H -0.19 0.53 -0.10 -0.55 8.46 8.14 1hfpA1 ARG 36 HA -0.18 -0.01 0.53 -0.75 4.34 3.93 1hfpA1 ARG 36 HB2 -0.10 -0.04 0.14 -0.04 1.90 1.85 1hfpA1 ARG 36 HB3 -0.21 0.08 0.27 -0.04 1.80 1.89 1hfpA1 ARG 36 HG2 -0.21 0.05 -0.23 -0.04 1.67 1.25 1hfpA1 ARG 36 HG3 -0.12 -0.05 0.00 -0.04 1.67 1.46 1hfpA1 ARG 36 HD2 -0.05 -0.03 -0.00 -0.04 3.22 3.09 1hfpA1 ARG 36 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.10 1hfpA1 MET 37 H -0.65 0.58 -0.10 -0.55 8.47 7.75 1hfpA1 MET 37 HA -0.48 0.03 0.36 -0.75 4.52 3.67 1hfpA1 MET 37 HB2 -1.11 0.02 0.06 -0.04 2.15 1.08 1hfpA1 MET 37 HB3 -1.16 -0.03 -0.07 -0.04 2.03 0.73 1hfpA1 MET 37 HG2 -1.00 0.07 0.04 -0.04 2.63 1.70 1hfpA1 MET 37 HG3 -1.28 -0.08 -0.07 -0.04 2.56 1.09 1hfpA1 MET 37 HE3 -0.18 0.01 -0.12 -0.04 2.10 1.77 1hfpA1 THR 38 H -1.06 0.52 -0.08 -0.55 8.28 7.11 1hfpA1 THR 38 HA -1.91 0.06 0.47 -0.75 4.39 2.24 1hfpA1 THR 38 HB -0.64 -0.04 -0.06 -0.04 4.32 3.53 1hfpA1 THR 38 HG23 -1.36 -0.02 -0.05 -0.04 1.22 -0.25 1hfpA1 THR 39 H -0.42 0.36 -0.32 -0.55 8.28 7.35 1hfpA1 THR 39 HA -0.13 0.08 0.57 -0.75 4.39 4.15 1hfpA1 THR 39 HB -0.15 -0.02 0.12 -0.04 4.32 4.23 1hfpA1 THR 39 HG23 -0.05 -0.03 -0.02 -0.04 1.22 1.07 1hfpA1 THR 40 H -0.18 0.49 -0.03 -0.55 8.28 8.01 1hfpA1 THR 40 HA -0.04 -0.07 0.42 -0.75 4.39 3.96 1hfpA1 THR 40 HB -0.05 0.03 0.09 -0.04 4.32 4.34 1hfpA1 THR 40 HG23 -0.01 -0.04 -0.18 -0.04 1.22 0.95 1hfpA1 SER 41 H 0.00 0.14 0.26 -0.55 8.46 8.31 1hfpA1 SER 41 HA 0.06 0.12 0.81 -0.75 4.49 4.72 1hfpA1 SER 41 HB2 0.03 0.02 0.04 -0.04 3.95 4.00 1hfpA1 SER 41 HB3 0.02 0.12 0.17 -0.04 3.93 4.19 1hfpA1 SER 42 H 0.05 0.15 0.15 -0.55 8.46 8.25 1hfpA1 SER 42 HA 0.03 0.13 0.45 -0.75 4.49 4.34 1hfpA1 SER 42 HB2 0.03 -0.02 0.11 -0.04 3.95 4.04 1hfpA1 SER 42 HB3 0.05 0.04 0.08 -0.04 3.93 4.06 1hfpA1 VAL 43 H 0.02 0.14 -0.42 -0.55 8.24 7.43 1hfpA1 VAL 43 HA 0.01 0.08 0.72 -0.75 4.13 4.19 1hfpA1 VAL 43 HB 0.01 -0.05 -0.04 -0.04 2.12 2.00 1hfpA1 VAL 43 HG13 0.01 0.03 -0.28 -0.04 0.97 0.69 1hfpA1 VAL 43 HG23 0.01 -0.00 -0.19 -0.04 0.95 0.73 1hfpA1 GLU 44 H 0.01 0.12 0.10 -0.55 8.60 8.29 1hfpA1 GLU 44 HA 0.00 -0.02 0.43 -0.75 4.29 3.95 1hfpA1 GLU 44 HB2 0.00 0.00 0.11 -0.04 2.09 2.16 1hfpA1 GLU 44 HB3 0.00 -0.00 0.14 -0.04 1.99 2.09 1hfpA1 GLU 44 HG2 0.00 0.08 -0.27 -0.04 2.34 2.11 1hfpA1 GLU 44 HG3 0.00 -0.03 0.04 -0.04 2.34 2.30 1hfpA1 GLY 45 H 0.00 0.10 0.24 -0.55 8.43 8.23 1hfpA1 GLY 45 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 1hfpA1 GLY 45 HA3 0.00 0.05 0.54 -0.51 4.01 4.10 1hfpA1 LYS 46 H 0.01 0.27 -0.05 -0.55 8.42 8.09 1hfpA1 LYS 46 HA 0.00 0.34 0.87 -0.75 4.32 4.78 1hfpA1 LYS 46 HB2 0.01 -0.05 -0.06 -0.04 1.87 1.73 1hfpA1 LYS 46 HB3 0.01 -0.07 -0.10 -0.04 1.79 1.59 1hfpA1 LYS 46 HG2 0.00 0.20 -0.29 -0.04 1.46 1.34 1hfpA1 LYS 46 HG3 0.01 0.00 -0.36 -0.04 1.46 1.07 1hfpA1 LYS 46 HD2 0.01 -0.16 -0.20 -0.04 1.69 1.30 1hfpA1 LYS 46 HD3 0.00 -0.01 -0.56 -0.04 1.68 1.08 1hfpA1 LYS 46 HE2 -0.00 0.16 -0.21 -0.04 2.99 2.90 1hfpA1 LYS 46 HE3 0.00 -0.11 -0.12 -0.04 2.99 2.72 1hfpA1 GLN 47 H 0.01 0.74 0.46 -0.55 8.47 9.13 1hfpA1 GLN 47 HA 0.02 0.20 1.08 -0.75 4.36 4.90 1hfpA1 GLN 47 HB2 0.01 -0.01 0.02 -0.04 2.15 2.13 1hfpA1 GLN 47 HB3 0.02 0.05 -0.15 -0.04 2.02 1.91 1hfpA1 GLN 47 HG2 0.01 0.36 0.22 -0.04 2.40 2.95 1hfpA1 GLN 47 HG3 0.01 -0.04 -0.02 -0.04 2.39 2.29 1hfpA1 GLN 47 HE21 -0.01 -0.08 -0.12 -0.04 6.97 6.72 1hfpA1 GLN 47 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.59 1hfpA1 ASN 48 H 0.04 0.29 0.27 -0.55 8.53 8.59 1hfpA1 ASN 48 HA 0.09 0.07 0.65 -0.75 4.76 4.82 1hfpA1 ASN 48 HB2 0.07 0.16 0.19 -0.04 2.88 3.26 1hfpA1 ASN 48 HB3 0.32 0.01 0.04 -0.04 2.79 3.12 1hfpA1 ASN 48 HD21 0.11 -0.09 -0.00 -0.04 7.03 7.01 1hfpA1 ASN 48 HD22 0.09 -0.12 -0.11 -0.04 7.74 7.56 1hfpA1 LEU 49 H 0.09 0.59 0.40 -0.55 8.37 8.91 1hfpA1 LEU 49 HA 0.08 0.12 0.94 -0.75 4.35 4.74 1hfpA1 LEU 49 HB2 0.00 0.02 0.01 -0.04 1.64 1.63 1hfpA1 LEU 49 HB3 0.02 -0.02 0.13 -0.04 1.64 1.73 1hfpA1 LEU 49 HG 0.03 -0.05 -0.41 -0.04 1.64 1.17 1hfpA1 LEU 49 HD13 0.01 0.03 -0.10 -0.04 0.93 0.83 1hfpA1 LEU 49 HD23 -0.05 -0.00 -0.13 -0.04 0.89 0.66 1hfpA1 VAL 50 H 0.13 0.85 0.41 -0.55 8.24 9.08 1hfpA1 VAL 50 HA 0.18 0.29 1.07 -0.75 4.13 4.91 1hfpA1 VAL 50 HB 0.16 -0.02 0.09 -0.04 2.12 2.31 1hfpA1 VAL 50 HG13 0.07 0.01 -0.21 -0.04 0.97 0.80 1hfpA1 VAL 50 HG23 0.16 0.00 0.00 -0.04 0.95 1.07 1hfpA1 ILE 51 H 0.12 0.63 0.38 -0.55 8.25 8.83 1hfpA1 ILE 51 HA 0.05 0.30 0.88 -0.75 4.18 4.66 1hfpA1 ILE 51 HB 0.04 0.01 0.06 -0.04 1.89 1.95 1hfpA1 ILE 51 HG12 0.01 0.01 -0.12 -0.04 1.49 1.35 1hfpA1 ILE 51 HG13 0.03 0.05 -0.29 -0.04 1.21 0.96 1hfpA1 ILE 51 HG23 0.00 -0.03 -0.18 -0.04 0.93 0.68 1hfpA1 ILE 51 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 1hfpA1 MET 52 H 0.03 0.52 0.34 -0.55 8.47 8.81 1hfpA1 MET 52 HA 0.00 0.21 0.83 -0.75 4.52 4.80 1hfpA1 MET 52 HB2 0.06 -0.02 0.03 -0.04 2.15 2.18 1hfpA1 MET 52 HB3 0.10 0.03 -0.24 -0.04 2.03 1.88 1hfpA1 MET 52 HG2 0.11 0.09 0.03 -0.04 2.63 2.81 1hfpA1 MET 52 HG3 0.14 0.05 -0.16 -0.04 2.56 2.55 1hfpA1 MET 52 HE3 0.24 0.00 -0.16 -0.04 2.10 2.14 1hfpA1 GLY 53 H -0.01 0.65 0.43 -0.55 8.43 8.96 1hfpA1 GLY 53 HA2 0.01 0.13 0.69 -0.51 4.01 4.33 1hfpA1 GLY 53 HA3 0.01 -0.06 0.49 -0.51 4.01 3.94 1hfpA1 LYS 54 H 0.05 0.23 0.30 -0.55 8.42 8.45 1hfpA1 LYS 54 HA 0.09 0.14 0.49 -0.75 4.32 4.29 1hfpA1 LYS 54 HB2 0.07 0.12 0.23 -0.04 1.87 2.26 1hfpA1 LYS 54 HB3 0.11 -0.09 0.16 -0.04 1.79 1.93 1hfpA1 LYS 54 HG2 0.40 0.01 -0.19 -0.04 1.46 1.64 1hfpA1 LYS 54 HG3 0.28 0.05 0.06 -0.04 1.46 1.81 1hfpA1 LYS 54 HD2 0.19 0.05 -0.01 -0.04 1.69 1.87 1hfpA1 LYS 54 HD3 0.10 -0.04 0.03 -0.04 1.68 1.73 1hfpA1 LYS 54 HE2 0.08 -0.06 0.07 -0.04 2.99 3.04 1hfpA1 LYS 54 HE3 0.11 0.02 -0.04 -0.04 2.99 3.04 1hfpA1 LYS 55 H 0.10 0.03 -0.04 -0.55 8.42 7.95 1hfpA1 LYS 55 HA 0.20 0.15 0.50 -0.75 4.32 4.43 1hfpA1 LYS 55 HB2 0.08 0.00 0.09 -0.04 1.87 2.00 1hfpA1 LYS 55 HB3 0.06 -0.06 0.08 -0.04 1.79 1.82 1hfpA1 LYS 55 HG2 0.04 0.07 -0.08 -0.04 1.46 1.46 1hfpA1 LYS 55 HG3 0.06 0.06 0.04 -0.04 1.46 1.59 1hfpA1 LYS 55 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1hfpA1 LYS 55 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.58 1hfpA1 LYS 55 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.86 1hfpA1 LYS 55 HE3 0.00 0.08 -0.02 -0.04 2.99 3.01 1hfpA1 THR 56 H 0.07 -0.01 -0.38 -0.55 8.28 7.40 1hfpA1 THR 56 HA 0.01 0.08 0.30 -0.75 4.39 4.02 1hfpA1 THR 56 HB 0.04 0.03 -0.06 -0.04 4.32 4.29 1hfpA1 THR 56 HG23 0.01 0.05 -0.17 -0.04 1.22 1.06 1hfpA1 TRP 57 H 0.20 0.38 -0.18 -0.55 7.97 7.82 1hfpA1 TRP 57 HA -0.15 0.04 0.26 -0.75 4.62 4.02 1hfpA1 TRP 57 HB2 -0.18 -0.02 0.02 -0.04 3.23 3.00 1hfpA1 TRP 57 HB3 -0.29 0.05 0.12 -0.04 3.23 3.07 1hfpA1 TRP 57 HD1 -2.10 -0.03 -0.14 -0.04 7.22 4.91 1hfpA1 TRP 57 HE1 -0.52 -0.00 -0.10 -0.04 10.20 9.53 1hfpA1 TRP 57 HE3 -0.13 -0.01 -0.08 -0.04 7.59 7.33 1hfpA1 TRP 57 HZ2 -0.16 0.37 -0.08 -0.04 7.44 7.53 1hfpA1 TRP 57 HZ3 -0.12 -0.06 -0.05 -0.04 7.13 6.86 1hfpA1 TRP 57 HH2 -0.17 0.07 -0.38 -0.04 7.19 6.67 1hfpA1 PHE 58 H 0.15 0.34 -0.25 -0.55 8.34 8.02 1hfpA1 PHE 58 HA -0.20 0.08 0.50 -0.75 4.62 4.25 1hfpA1 PHE 58 HB2 0.06 -0.01 0.11 -0.04 3.15 3.27 1hfpA1 PHE 58 HB3 -0.01 -0.03 0.10 -0.04 3.06 3.08 1hfpA1 PHE 58 HD2 0.09 0.09 0.03 -0.04 7.28 7.45 1hfpA1 PHE 58 HE2 0.17 -0.04 0.00 -0.04 7.38 7.47 1hfpA1 PHE 58 HZ 0.17 -0.06 0.01 -0.04 7.32 7.40 1hfpA1 SER 59 H -0.03 0.35 -0.43 -0.55 8.46 7.80 1hfpA1 SER 59 HA -0.06 0.07 0.58 -0.75 4.49 4.33 1hfpA1 SER 59 HB2 -0.08 0.08 0.11 -0.04 3.95 4.01 1hfpA1 SER 59 HB3 -0.03 -0.03 0.08 -0.04 3.93 3.92 1hfpA1 ILE 60 H -0.28 0.40 -0.32 -0.55 8.25 7.51 1hfpA1 ILE 60 HA -0.19 0.02 0.58 -0.75 4.18 3.82 1hfpA1 ILE 60 HB -0.51 0.11 0.01 -0.04 1.89 1.45 1hfpA1 ILE 60 HG12 -0.20 -0.06 -0.08 -0.04 1.49 1.11 1hfpA1 ILE 60 HG13 -0.20 0.16 -0.05 -0.04 1.21 1.07 1hfpA1 ILE 60 HG23 -0.26 0.01 -0.20 -0.04 0.93 0.44 1hfpA1 ILE 60 HD13 -0.16 -0.03 -0.07 -0.04 0.88 0.58 1hfpA1 PRO 61 HA -0.11 0.05 0.38 -0.51 4.44 4.24 1hfpA1 PRO 61 HB2 -0.09 -0.10 0.01 -0.04 2.28 2.06 1hfpA1 PRO 61 HB3 -0.08 0.02 0.10 -0.04 2.02 2.02 1hfpA1 PRO 61 HG2 -0.09 0.01 0.07 -0.04 2.03 1.97 1hfpA1 PRO 61 HG3 -0.09 0.06 0.09 -0.04 2.03 2.04 1hfpA1 PRO 61 HD2 -0.15 0.08 0.17 -0.04 3.68 3.75 1hfpA1 PRO 61 HD3 -0.14 0.28 0.27 -0.04 3.65 4.01 1hfpA1 GLU 62 H -0.10 0.14 0.18 -0.55 8.60 8.27 1hfpA1 GLU 62 HA -0.19 0.16 0.35 -0.75 4.29 3.86 1hfpA1 GLU 62 HB2 -0.06 0.03 0.17 -0.04 2.09 2.19 1hfpA1 GLU 62 HB3 -0.05 -0.07 0.08 -0.04 1.99 1.92 1hfpA1 GLU 62 HG2 -0.03 0.00 -0.06 -0.04 2.34 2.22 1hfpA1 GLU 62 HG3 -0.04 0.07 0.07 -0.04 2.34 2.40 1hfpA1 LYS 63 H -0.08 0.00 -0.31 -0.55 8.42 7.48 1hfpA1 LYS 63 HA -0.05 0.12 0.33 -0.75 4.32 3.97 1hfpA1 LYS 63 HB2 -0.03 0.02 0.08 -0.04 1.87 1.90 1hfpA1 LYS 63 HB3 -0.04 -0.07 0.06 -0.04 1.79 1.70 1hfpA1 LYS 63 HG2 -0.06 0.07 -0.27 -0.04 1.46 1.16 1hfpA1 LYS 63 HG3 -0.04 0.01 -0.17 -0.04 1.46 1.23 1hfpA1 LYS 63 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 1hfpA1 LYS 63 HD3 -0.05 -0.06 -0.02 -0.04 1.68 1.52 1hfpA1 LYS 63 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1hfpA1 LYS 63 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.86 1hfpA1 ASN 64 H -0.12 0.49 -0.59 -0.55 8.53 7.76 1hfpA1 ASN 64 HA -0.06 0.09 0.63 -0.75 4.76 4.67 1hfpA1 ASN 64 HB2 -0.14 0.14 -0.03 -0.04 2.88 2.82 1hfpA1 ASN 64 HB3 -0.09 -0.06 0.10 -0.04 2.79 2.70 1hfpA1 ASN 64 HD21 -0.05 -0.05 -0.03 -0.04 7.03 6.85 1hfpA1 ASN 64 HD22 -0.09 0.02 0.01 -0.04 7.74 7.64 1hfpA1 ARG 65 H -0.14 0.51 -0.33 -0.55 8.46 7.95 1hfpA1 ARG 65 HA -0.26 -0.07 0.63 -0.75 4.34 3.89 1hfpA1 ARG 65 HB2 -0.37 0.04 0.06 -0.04 1.90 1.59 1hfpA1 ARG 65 HB3 -0.49 -0.02 -0.05 -0.04 1.80 1.20 1hfpA1 ARG 65 HG2 -1.50 -0.11 -0.06 -0.04 1.67 -0.04 1hfpA1 ARG 65 HG3 -0.66 0.02 -0.39 -0.04 1.67 0.61 1hfpA1 ARG 65 HD2 -3.15 -0.11 -0.07 -0.04 3.22 -0.15 1hfpA1 ARG 65 HD3 -1.00 0.24 -0.07 -0.04 3.22 2.35 1hfpA1 PRO 66 HA 0.09 -0.02 0.30 -0.51 4.44 4.30 1hfpA1 PRO 66 HB2 0.09 0.01 0.04 -0.04 2.28 2.38 1hfpA1 PRO 66 HB3 0.19 0.10 -0.08 -0.04 2.02 2.19 1hfpA1 PRO 66 HG2 0.11 -0.03 -0.04 -0.04 2.03 2.03 1hfpA1 PRO 66 HG3 0.01 0.09 0.12 -0.04 2.03 2.20 1hfpA1 PRO 66 HD2 0.05 0.04 0.26 -0.04 3.68 3.99 1hfpA1 PRO 66 HD3 0.09 0.03 0.29 -0.04 3.65 4.01 1hfpA1 LEU 67 H 0.12 0.02 0.07 -0.55 8.37 8.03 1hfpA1 LEU 67 HA 0.02 0.09 0.47 -0.75 4.35 4.18 1hfpA1 LEU 67 HB2 0.12 -0.06 0.05 -0.04 1.64 1.71 1hfpA1 LEU 67 HB3 0.08 0.05 -0.04 -0.04 1.64 1.70 1hfpA1 LEU 67 HG 0.04 -0.05 0.05 -0.04 1.64 1.65 1hfpA1 LEU 67 HD13 0.21 -0.01 -0.06 -0.04 0.93 1.04 1hfpA1 LEU 67 HD23 0.02 0.05 0.02 -0.04 0.89 0.94 1hfpA1 LYS 68 H 0.02 0.07 0.17 -0.55 8.42 8.13 1hfpA1 LYS 68 HA 0.06 0.10 0.37 -0.75 4.32 4.10 1hfpA1 LYS 68 HB2 0.02 -0.04 0.03 -0.04 1.87 1.84 1hfpA1 LYS 68 HB3 0.02 0.08 0.08 -0.04 1.79 1.93 1hfpA1 LYS 68 HG2 0.01 -0.00 0.11 -0.04 1.46 1.53 1hfpA1 LYS 68 HG3 0.01 0.02 0.03 -0.04 1.46 1.47 1hfpA1 LYS 68 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 1hfpA1 LYS 68 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1hfpA1 LYS 68 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1hfpA1 LYS 68 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1hfpA1 GLY 69 H 0.05 0.13 0.18 -0.55 8.43 8.25 1hfpA1 GLY 69 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 1hfpA1 GLY 69 HA3 0.01 0.05 0.47 -0.51 4.01 4.03 1hfpA1 ARG 70 H 0.08 0.32 -0.11 -0.55 8.46 8.20 1hfpA1 ARG 70 HA 0.05 0.21 0.76 -0.75 4.34 4.60 1hfpA1 ARG 70 HB2 0.07 0.00 -0.24 -0.04 1.90 1.69 1hfpA1 ARG 70 HB3 0.07 0.01 -0.15 -0.04 1.80 1.69 1hfpA1 ARG 70 HG2 -0.03 0.17 -0.18 -0.04 1.67 1.59 1hfpA1 ARG 70 HG3 -0.02 -0.01 -0.69 -0.04 1.67 0.91 1hfpA1 ARG 70 HD2 -0.06 -0.09 -0.26 -0.04 3.22 2.77 1hfpA1 ARG 70 HD3 -0.19 -0.03 -0.49 -0.04 3.22 2.47 1hfpA1 ILE 71 H 0.09 0.65 0.30 -0.55 8.25 8.74 1hfpA1 ILE 71 HA 0.14 0.07 0.64 -0.75 4.18 4.28 1hfpA1 ILE 71 HB 0.08 -0.00 0.11 -0.04 1.89 2.03 1hfpA1 ILE 71 HG12 0.00 -0.01 -0.04 -0.04 1.49 1.40 1hfpA1 ILE 71 HG13 0.02 0.01 -0.14 -0.04 1.21 1.06 1hfpA1 ILE 71 HG23 0.23 -0.02 -0.13 -0.04 0.93 0.98 1hfpA1 ILE 71 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 1hfpA1 ASN 72 H 0.92 0.17 0.20 -0.55 8.53 9.27 1hfpA1 ASN 72 HA 0.18 0.26 0.97 -0.75 4.76 5.42 1hfpA1 ASN 72 HB2 -0.05 -0.06 0.25 -0.04 2.88 2.97 1hfpA1 ASN 72 HB3 0.15 -0.00 0.00 -0.04 2.79 2.90 1hfpA1 ASN 72 HD21 0.18 0.30 -0.03 -0.04 7.03 7.44 1hfpA1 ASN 72 HD22 0.28 0.10 -0.31 -0.04 7.74 7.77 1hfpA1 LEU 73 H 0.10 0.89 0.40 -0.55 8.37 9.21 1hfpA1 LEU 73 HA 0.07 0.19 0.96 -0.75 4.35 4.82 1hfpA1 LEU 73 HB2 0.09 0.01 -0.14 -0.04 1.64 1.57 1hfpA1 LEU 73 HB3 0.04 0.02 0.08 -0.04 1.64 1.74 1hfpA1 LEU 73 HG 0.07 -0.01 -0.32 -0.04 1.64 1.34 1hfpA1 LEU 73 HD13 -0.08 0.00 -0.13 -0.04 0.93 0.69 1hfpA1 LEU 73 HD23 -0.00 -0.04 -0.38 -0.04 0.89 0.43 1hfpA1 VAL 74 H -0.11 0.62 0.35 -0.55 8.24 8.55 1hfpA1 VAL 74 HA -0.08 0.30 0.88 -0.75 4.13 4.49 1hfpA1 VAL 74 HB -0.30 -0.00 0.14 -0.04 2.12 1.91 1hfpA1 VAL 74 HG13 -0.21 -0.00 -0.14 -0.04 0.97 0.58 1hfpA1 VAL 74 HG23 -0.76 0.01 -0.12 -0.04 0.95 0.05 1hfpA1 LEU 75 H -0.03 0.57 0.34 -0.55 8.37 8.71 1hfpA1 LEU 75 HA -0.02 0.30 0.93 -0.75 4.35 4.80 1hfpA1 LEU 75 HB2 -0.01 -0.10 0.02 -0.04 1.64 1.51 1hfpA1 LEU 75 HB3 -0.00 -0.04 -0.16 -0.04 1.64 1.39 1hfpA1 LEU 75 HG -0.01 0.07 -0.22 -0.04 1.64 1.43 1hfpA1 LEU 75 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.65 1hfpA1 LEU 75 HD23 -0.01 -0.02 -0.32 -0.04 0.89 0.51 1hfpA1 SER 76 H -0.01 0.75 0.33 -0.55 8.46 8.99 1hfpA1 SER 76 HA 0.01 -0.03 0.60 -0.75 4.49 4.31 1hfpA1 SER 76 HB2 -0.00 0.14 -0.19 -0.04 3.95 3.86 1hfpA1 SER 76 HB3 -0.01 0.13 -0.10 -0.04 3.93 3.90 1hfpA1 ARG 77 H 0.01 0.09 0.19 -0.55 8.46 8.20 1hfpA1 ARG 77 HA 0.00 0.31 1.03 -0.75 4.34 4.94 1hfpA1 ARG 77 HB2 0.01 -0.02 0.04 -0.04 1.90 1.88 1hfpA1 ARG 77 HB3 0.01 0.06 0.17 -0.04 1.80 1.99 1hfpA1 ARG 77 HG2 0.01 0.22 -0.05 -0.04 1.67 1.81 1hfpA1 ARG 77 HG3 0.01 -0.12 0.04 -0.04 1.67 1.56 1hfpA1 ARG 77 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 1hfpA1 ARG 77 HD3 0.01 0.05 0.07 -0.04 3.22 3.30 1hfpA1 GLU 78 H 0.01 -0.12 0.01 -0.55 8.60 7.96 1hfpA1 GLU 78 HA 0.01 0.17 0.61 -0.75 4.29 4.32 1hfpA1 GLU 78 HB2 0.02 -0.10 0.12 -0.04 2.09 2.08 1hfpA1 GLU 78 HB3 0.01 0.05 -0.04 -0.04 1.99 1.97 1hfpA1 GLU 78 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 1hfpA1 GLU 78 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 1hfpA1 LEU 79 H 0.01 -0.08 -0.10 -0.55 8.37 7.65 1hfpA1 LEU 79 HA 0.01 0.06 0.45 -0.75 4.35 4.11 1hfpA1 LEU 79 HB2 -0.01 -0.01 -0.10 -0.04 1.64 1.48 1hfpA1 LEU 79 HB3 -0.01 0.23 -0.06 -0.04 1.64 1.76 1hfpA1 LEU 79 HG 0.04 -0.17 0.00 -0.04 1.64 1.47 1hfpA1 LEU 79 HD13 0.02 0.03 -0.04 -0.04 0.93 0.91 1hfpA1 LEU 79 HD23 0.06 0.02 -0.03 -0.04 0.89 0.89 1hfpA1 LYS 80 H -0.00 0.06 0.15 -0.55 8.42 8.07 1hfpA1 LYS 80 HA -0.01 0.16 0.58 -0.75 4.32 4.29 1hfpA1 LYS 80 HB2 -0.00 -0.06 0.11 -0.04 1.87 1.87 1hfpA1 LYS 80 HB3 -0.01 0.02 -0.06 -0.04 1.79 1.70 1hfpA1 LYS 80 HG2 -0.00 0.05 -0.03 -0.04 1.46 1.44 1hfpA1 LYS 80 HG3 -0.00 0.00 0.01 -0.04 1.46 1.43 1hfpA1 LYS 80 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.64 1hfpA1 LYS 80 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.62 1hfpA1 LYS 80 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1hfpA1 LYS 80 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.91 1hfpA1 GLU 81 H -0.02 0.03 0.06 -0.55 8.60 8.13 1hfpA1 GLU 81 HA -0.04 0.22 0.65 -0.75 4.29 4.37 1hfpA1 GLU 81 HB2 -0.05 0.12 0.05 -0.04 2.09 2.17 1hfpA1 GLU 81 HB3 -0.02 -0.01 -0.13 -0.04 1.99 1.78 1hfpA1 GLU 81 HG2 -0.01 -0.16 -0.06 -0.04 2.34 2.07 1hfpA1 GLU 81 HG3 -0.03 0.18 -0.23 -0.04 2.34 2.22 1hfpA1 PRO 82 HA -0.19 -0.00 0.24 -0.51 4.44 3.97 1hfpA1 PRO 82 HB2 -0.21 0.20 -0.25 -0.04 2.28 1.98 1hfpA1 PRO 82 HB3 -0.25 -0.02 -0.37 -0.04 2.02 1.35 1hfpA1 PRO 82 HG2 -0.16 0.15 -0.13 -0.04 2.03 1.85 1hfpA1 PRO 82 HG3 -0.12 -0.10 -0.19 -0.04 2.03 1.57 1hfpA1 PRO 82 HD2 -0.08 0.10 0.12 -0.04 3.68 3.78 1hfpA1 PRO 82 HD3 -0.06 0.12 0.09 -0.04 3.65 3.76 1hfpA1 PRO 83 HA 0.00 0.02 0.35 -0.51 4.44 4.30 1hfpA1 PRO 83 HB2 0.00 0.15 -0.04 -0.04 2.28 2.36 1hfpA1 PRO 83 HB3 0.07 -0.03 0.09 -0.04 2.02 2.11 1hfpA1 PRO 83 HG2 -1.47 0.03 -0.06 -0.04 2.03 0.49 1hfpA1 PRO 83 HG3 -1.02 0.00 0.01 -0.04 2.03 0.98 1hfpA1 PRO 83 HD2 -0.50 0.08 0.13 -0.04 3.68 3.35 1hfpA1 PRO 83 HD3 -0.27 0.09 0.12 -0.04 3.65 3.55 1hfpA1 GLN 84 H 0.14 0.04 0.13 -0.55 8.47 8.23 1hfpA1 GLN 84 HA 0.03 0.07 0.33 -0.75 4.36 4.04 1hfpA1 GLN 84 HB2 0.08 -0.01 0.10 -0.04 2.15 2.27 1hfpA1 GLN 84 HB3 0.16 -0.03 0.12 -0.04 2.02 2.23 1hfpA1 GLN 84 HG2 0.11 0.06 -0.36 -0.04 2.40 2.17 1hfpA1 GLN 84 HG3 0.06 -0.03 -0.04 -0.04 2.39 2.35 1hfpA1 GLN 84 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 1hfpA1 GLN 84 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 1hfpA1 GLY 85 H 0.02 0.13 0.12 -0.55 8.43 8.15 1hfpA1 GLY 85 HA2 0.06 0.01 0.33 -0.51 4.01 3.90 1hfpA1 GLY 85 HA3 0.27 0.15 0.50 -0.51 4.01 4.42 1hfpA1 ALA 86 H -0.31 0.36 -0.43 -0.55 8.40 7.47 1hfpA1 ALA 86 HA -0.53 0.00 0.43 -0.75 4.34 3.49 1hfpA1 ALA 86 HB3 -1.08 -0.01 -0.04 -0.04 1.41 0.24 1hfpA1 HIS 87 H -0.31 0.36 0.34 -0.55 8.41 8.27 1hfpA1 HIS 87 HA -0.28 0.18 0.76 -0.75 4.63 4.54 1hfpA1 HIS 87 HB2 0.11 0.03 0.15 -0.04 3.26 3.51 1hfpA1 HIS 87 HB3 -0.34 -0.03 0.10 -0.04 3.20 2.89 1hfpA1 HIS 87 HD2 -0.08 0.01 -0.04 -0.04 6.97 6.81 1hfpA1 HIS 87 HE1 0.07 0.17 0.11 -0.04 7.75 8.06 1hfpA1 PHE 88 H -0.02 0.33 0.34 -0.55 8.34 8.44 1hfpA1 PHE 88 HA -0.04 0.18 0.88 -0.75 4.62 4.89 1hfpA1 PHE 88 HB2 -0.01 -0.04 -0.05 -0.04 3.15 3.00 1hfpA1 PHE 88 HB3 -0.02 0.02 -0.08 -0.04 3.06 2.93 1hfpA1 PHE 88 HD2 0.03 -0.03 -0.10 -0.04 7.28 7.13 1hfpA1 PHE 88 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 1hfpA1 PHE 88 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 1hfpA1 LEU 89 H 0.10 0.31 0.18 -0.55 8.37 8.42 1hfpA1 LEU 89 HA -0.04 0.32 0.82 -0.75 4.35 4.69 1hfpA1 LEU 89 HB2 -0.11 -0.03 -0.14 -0.04 1.64 1.32 1hfpA1 LEU 89 HB3 -0.05 0.01 -0.10 -0.04 1.64 1.47 1hfpA1 LEU 89 HG -0.02 0.01 -0.42 -0.04 1.64 1.17 1hfpA1 LEU 89 HD13 -0.04 0.04 -0.16 -0.04 0.93 0.72 1hfpA1 LEU 89 HD23 -0.03 0.05 -0.57 -0.04 0.89 0.31 1hfpA1 SER 90 H -0.01 0.57 0.36 -0.55 8.46 8.84 1hfpA1 SER 90 HA 0.01 0.19 0.73 -0.75 4.49 4.68 1hfpA1 SER 90 HB2 -0.00 -0.01 -0.01 -0.04 3.95 3.88 1hfpA1 SER 90 HB3 -0.00 -0.18 0.06 -0.04 3.93 3.77 1hfpA1 ARG 91 H 0.00 0.16 0.11 -0.55 8.46 8.18 1hfpA1 ARG 91 HA 0.00 0.35 0.75 -0.75 4.34 4.68 1hfpA1 ARG 91 HB2 0.00 -0.04 0.02 -0.04 1.90 1.84 1hfpA1 ARG 91 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 1hfpA1 ARG 91 HG2 0.00 0.19 -0.01 -0.04 1.67 1.81 1hfpA1 ARG 91 HG3 0.00 -0.00 -0.01 -0.04 1.67 1.62 1hfpA1 ARG 91 HD2 0.00 0.14 0.02 -0.04 3.22 3.34 1hfpA1 ARG 91 HD3 0.00 -0.03 0.03 -0.04 3.22 3.17 1hfpA1 SER 92 H 0.00 0.15 -0.06 -0.55 8.46 8.00 1hfpA1 SER 92 HA 0.01 0.18 0.24 -0.75 4.49 4.16 1hfpA1 SER 92 HB2 0.02 -0.04 0.16 -0.04 3.95 4.05 1hfpA1 SER 92 HB3 0.01 0.23 0.06 -0.04 3.93 4.19 1hfpA1 LEU 93 H 0.01 0.23 0.08 -0.55 8.37 8.14 1hfpA1 LEU 93 HA -0.01 0.12 0.46 -0.75 4.35 4.17 1hfpA1 LEU 93 HB2 0.00 0.00 0.04 -0.04 1.64 1.64 1hfpA1 LEU 93 HB3 0.03 0.04 0.04 -0.04 1.64 1.70 1hfpA1 LEU 93 HG -0.05 -0.00 -0.12 -0.04 1.64 1.43 1hfpA1 LEU 93 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.82 1hfpA1 LEU 93 HD23 -0.05 0.03 -0.12 -0.04 0.89 0.72 1hfpA1 ASP 94 H 0.03 0.07 -0.15 -0.55 8.40 7.80 1hfpA1 ASP 94 HA 0.05 0.18 0.39 -0.75 4.63 4.50 1hfpA1 ASP 94 HB2 0.03 -0.06 0.03 -0.04 2.71 2.67 1hfpA1 ASP 94 HB3 0.04 0.08 -0.02 -0.04 2.70 2.75 1hfpA1 ASP 95 H 0.01 0.01 -0.25 -0.55 8.40 7.63 1hfpA1 ASP 95 HA -0.00 0.12 0.47 -0.75 4.63 4.46 1hfpA1 ASP 95 HB2 0.00 -0.05 0.07 -0.04 2.71 2.69 1hfpA1 ASP 95 HB3 -0.00 0.08 -0.03 -0.04 2.70 2.71 1hfpA1 ALA 96 H -0.01 0.28 -0.33 -0.55 8.40 7.80 1hfpA1 ALA 96 HA -0.04 0.06 0.41 -0.75 4.34 4.01 1hfpA1 ALA 96 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.35 1hfpA1 LEU 97 H -0.03 0.34 -0.23 -0.55 8.37 7.91 1hfpA1 LEU 97 HA -0.05 0.12 0.42 -0.75 4.35 4.09 1hfpA1 LEU 97 HB2 0.00 0.02 0.11 -0.04 1.64 1.73 1hfpA1 LEU 97 HB3 -0.02 0.06 0.01 -0.04 1.64 1.64 1hfpA1 LEU 97 HG -0.06 0.20 0.09 -0.04 1.64 1.82 1hfpA1 LEU 97 HD13 -0.19 -0.02 -0.06 -0.04 0.93 0.62 1hfpA1 LEU 97 HD23 -0.08 0.01 -0.10 -0.04 0.89 0.67 1hfpA1 LYS 98 H -0.01 0.65 0.00 -0.55 8.42 8.50 1hfpA1 LYS 98 HA -0.01 0.04 0.37 -0.75 4.32 3.97 1hfpA1 LYS 98 HB2 -0.01 -0.02 0.20 -0.04 1.87 2.00 1hfpA1 LYS 98 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 1hfpA1 LYS 98 HG2 0.00 0.00 0.02 -0.04 1.46 1.45 1hfpA1 LYS 98 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1hfpA1 LYS 98 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1hfpA1 LYS 98 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1hfpA1 LYS 98 HE2 0.02 -0.01 -0.17 -0.04 2.99 2.79 1hfpA1 LYS 98 HE3 0.01 -0.02 -0.64 -0.04 2.99 2.29 1hfpA1 LEU 99 H -0.05 0.39 -0.54 -0.55 8.37 7.62 1hfpA1 LEU 99 HA -0.06 -0.04 0.36 -0.75 4.35 3.87 1hfpA1 LEU 99 HB2 -0.07 0.14 0.13 -0.04 1.64 1.81 1hfpA1 LEU 99 HB3 -0.13 0.29 0.02 -0.04 1.64 1.77 1hfpA1 LEU 99 HG -0.09 -0.07 0.05 -0.04 1.64 1.49 1hfpA1 LEU 99 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.67 1hfpA1 LEU 99 HD23 -0.39 -0.01 -0.07 -0.04 0.89 0.38 1hfpA1 THR 100 H -0.07 0.37 -0.47 -0.55 8.28 7.56 1hfpA1 THR 100 HA -0.10 -0.01 0.43 -0.75 4.39 3.95 1hfpA1 THR 100 HB -0.05 0.24 0.19 -0.04 4.32 4.66 1hfpA1 THR 100 HG23 -0.03 -0.01 -0.24 -0.04 1.22 0.90 1hfpA1 GLU 101 H -0.04 0.32 -0.26 -0.55 8.60 8.08 1hfpA1 GLU 101 HA -0.02 0.16 0.53 -0.75 4.29 4.21 1hfpA1 GLU 101 HB2 -0.02 0.01 -0.03 -0.04 2.09 2.01 1hfpA1 GLU 101 HB3 -0.01 -0.06 0.17 -0.04 1.99 2.05 1hfpA1 GLU 101 HG2 -0.01 0.11 0.05 -0.04 2.34 2.45 1hfpA1 GLU 101 HG3 -0.01 -0.09 0.04 -0.04 2.34 2.23 1hfpA1 GLN 102 H -0.05 0.31 -0.69 -0.55 8.47 7.50 1hfpA1 GLN 102 HA -0.02 0.12 0.63 -0.75 4.36 4.34 1hfpA1 GLN 102 HB2 -0.05 0.05 0.17 -0.04 2.15 2.28 1hfpA1 GLN 102 HB3 -0.02 -0.09 0.09 -0.04 2.02 1.96 1hfpA1 GLN 102 HG2 -0.04 0.03 0.10 -0.04 2.40 2.45 1hfpA1 GLN 102 HG3 -0.03 -0.06 0.08 -0.04 2.39 2.34 1hfpA1 GLN 102 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.79 1hfpA1 GLN 102 HE22 -0.02 0.31 -0.17 -0.04 7.69 7.77 1hfpA1 PRO 103 HA -0.01 0.10 0.31 -0.51 4.44 4.33 1hfpA1 PRO 103 HB2 0.00 0.04 -0.03 -0.04 2.28 2.25 1hfpA1 PRO 103 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 1hfpA1 PRO 103 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 1hfpA1 PRO 103 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1hfpA1 PRO 103 HD2 -0.01 0.07 0.29 -0.04 3.68 3.99 1hfpA1 PRO 103 HD3 -0.01 0.24 0.19 -0.04 3.65 4.03 1hfpA1 GLU 104 H -0.00 0.03 -0.45 -0.55 8.60 7.62 1hfpA1 GLU 104 HA 0.01 0.03 0.33 -0.75 4.29 3.91 1hfpA1 GLU 104 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.16 1hfpA1 GLU 104 HB3 0.05 0.02 0.07 -0.04 1.99 2.09 1hfpA1 GLU 104 HG2 0.02 -0.00 0.03 -0.04 2.34 2.35 1hfpA1 GLU 104 HG3 -0.00 -0.12 -0.07 -0.04 2.34 2.11 1hfpA1 LEU 105 H -0.05 0.16 0.04 -0.55 8.37 7.97 1hfpA1 LEU 105 HA -0.03 0.02 0.54 -0.75 4.35 4.13 1hfpA1 LEU 105 HB2 -0.12 0.22 0.18 -0.04 1.64 1.88 1hfpA1 LEU 105 HB3 -0.11 0.01 0.02 -0.04 1.64 1.52 1hfpA1 LEU 105 HG -0.22 -0.09 0.02 -0.04 1.64 1.31 1hfpA1 LEU 105 HD13 -0.62 0.01 -0.11 -0.04 0.93 0.17 1hfpA1 LEU 105 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.74 1hfpA1 ALA 106 H -0.03 0.55 -0.19 -0.55 8.40 8.18 1hfpA1 ALA 106 HA -0.03 0.36 0.44 -0.75 4.34 4.36 1hfpA1 ALA 106 HB3 -0.02 -0.03 -0.25 -0.04 1.41 1.07 1hfpA1 ASN 107 H -0.01 0.21 -0.28 -0.55 8.53 7.90 1hfpA1 ASN 107 HA -0.01 0.16 0.78 -0.75 4.76 4.94 1hfpA1 ASN 107 HB2 -0.00 -0.01 0.03 -0.04 2.88 2.85 1hfpA1 ASN 107 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.73 1hfpA1 ASN 107 HD21 -0.00 0.14 0.06 -0.04 7.03 7.19 1hfpA1 ASN 107 HD22 -0.00 -0.09 -0.02 -0.04 7.74 7.59 1hfpA1 LYS 108 H -0.01 0.50 -0.06 -0.55 8.42 8.29 1hfpA1 LYS 108 HA -0.00 0.18 0.90 -0.75 4.32 4.64 1hfpA1 LYS 108 HB2 -0.01 0.09 0.21 -0.04 1.87 2.11 1hfpA1 LYS 108 HB3 -0.00 -0.08 -0.02 -0.04 1.79 1.65 1hfpA1 LYS 108 HG2 0.00 -0.01 0.07 -0.04 1.46 1.48 1hfpA1 LYS 108 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 1hfpA1 LYS 108 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1hfpA1 LYS 108 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.59 1hfpA1 LYS 108 HE2 0.02 0.21 -0.04 -0.04 2.99 3.14 1hfpA1 LYS 108 HE3 0.03 -0.09 -0.03 -0.04 2.99 2.85 1hfpA1 VAL 109 H -0.02 0.41 0.06 -0.55 8.24 8.15 1hfpA1 VAL 109 HA 0.00 0.30 0.94 -0.75 4.13 4.61 1hfpA1 VAL 109 HB -0.03 0.13 0.06 -0.04 2.12 2.24 1hfpA1 VAL 109 HG13 -0.02 -0.00 -0.32 -0.04 0.97 0.59 1hfpA1 VAL 109 HG23 -0.04 -0.02 -0.06 -0.04 0.95 0.79 1hfpA1 ASP 110 H 0.01 0.42 0.12 -0.55 8.40 8.41 1hfpA1 ASP 110 HA 0.00 0.12 0.58 -0.75 4.63 4.58 1hfpA1 ASP 110 HB2 0.02 0.05 -0.06 -0.04 2.71 2.68 1hfpA1 ASP 110 HB3 0.03 -0.00 0.04 -0.04 2.70 2.73 1hfpA1 MET 111 H 0.04 0.09 0.12 -0.55 8.47 8.17 1hfpA1 MET 111 HA -0.09 0.16 0.91 -0.75 4.52 4.75 1hfpA1 MET 111 HB2 0.08 0.04 -0.05 -0.04 2.15 2.19 1hfpA1 MET 111 HB3 -0.37 0.11 -0.03 -0.04 2.03 1.70 1hfpA1 MET 111 HG2 -0.04 -0.09 0.01 -0.04 2.63 2.47 1hfpA1 MET 111 HG3 0.05 -0.14 0.06 -0.04 2.56 2.49 1hfpA1 MET 111 HE3 0.29 -0.02 0.05 -0.04 2.10 2.38 1hfpA1 VAL 112 H -0.22 0.87 0.32 -0.55 8.24 8.66 1hfpA1 VAL 112 HA -0.00 0.20 1.07 -0.75 4.13 4.65 1hfpA1 VAL 112 HB -0.03 0.00 -0.01 -0.04 2.12 2.04 1hfpA1 VAL 112 HG13 -0.07 0.04 -0.18 -0.04 0.97 0.71 1hfpA1 VAL 112 HG23 -0.06 -0.05 -0.12 -0.04 0.95 0.69 1hfpA1 TRP 113 H 0.20 0.68 0.37 -0.55 7.97 8.68 1hfpA1 TRP 113 HA -0.01 0.34 1.05 -0.75 4.62 5.24 1hfpA1 TRP 113 HB2 -0.06 0.04 0.16 -0.04 3.23 3.33 1hfpA1 TRP 113 HB3 -0.06 -0.04 -0.10 -0.04 3.23 2.98 1hfpA1 TRP 113 HD1 -0.10 0.08 -0.14 -0.04 7.22 7.02 1hfpA1 TRP 113 HE1 -0.15 0.06 -0.09 -0.04 10.20 9.98 1hfpA1 TRP 113 HE3 -0.11 -0.02 -0.31 -0.04 7.59 7.11 1hfpA1 TRP 113 HZ2 -0.37 0.05 -0.09 -0.04 7.44 6.98 1hfpA1 TRP 113 HZ3 -0.52 0.00 -0.19 -0.04 7.13 6.38 1hfpA1 TRP 113 HH2 -1.79 -0.05 -0.12 -0.04 7.19 5.20 1hfpA1 ILE 114 H 0.18 0.77 0.44 -0.55 8.25 9.10 1hfpA1 ILE 114 HA 0.10 0.11 0.78 -0.75 4.18 4.41 1hfpA1 ILE 114 HB 0.19 0.03 0.21 -0.04 1.89 2.27 1hfpA1 ILE 114 HG12 0.02 -0.09 -0.06 -0.04 1.49 1.32 1hfpA1 ILE 114 HG13 0.04 0.02 -0.12 -0.04 1.21 1.11 1hfpA1 ILE 114 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.73 1hfpA1 ILE 114 HD13 -0.00 0.02 -0.10 -0.04 0.88 0.76 1hfpA1 VAL 115 H 0.12 0.67 0.38 -0.55 8.24 8.86 1hfpA1 VAL 115 HA 0.35 0.28 0.89 -0.75 4.13 4.90 1hfpA1 VAL 115 HB 0.43 -0.02 0.12 -0.04 2.12 2.60 1hfpA1 VAL 115 HG13 0.26 0.04 -0.21 -0.04 0.97 1.02 1hfpA1 VAL 115 HG23 0.17 0.02 -0.07 -0.04 0.95 1.03 1hfpA1 GLY 116 H -0.20 0.02 -0.08 -0.55 8.43 7.62 1hfpA1 GLY 116 HA2 -1.20 -0.00 0.30 -0.51 4.01 2.59 1hfpA1 GLY 116 HA3 -0.17 0.21 1.01 -0.51 4.01 4.55 1hfpA1 GLY 117 HA2 -0.00 0.17 0.36 -0.51 4.01 4.03 1hfpA1 GLY 117 HA3 -0.03 -0.00 0.41 -0.51 4.01 3.88 1hfpA1 SER 118 H 0.10 0.19 0.15 -0.55 8.46 8.35 1hfpA1 SER 118 HA 0.36 0.13 0.35 -0.75 4.49 4.58 1hfpA1 SER 118 HB2 0.08 -0.01 0.00 -0.04 3.95 3.98 1hfpA1 SER 118 HB3 0.13 0.33 0.24 -0.04 3.93 4.59 1hfpA1 SER 119 H 0.04 0.05 -0.22 -0.55 8.46 7.79 1hfpA1 SER 119 HA 0.03 0.10 0.35 -0.75 4.49 4.22 1hfpA1 SER 119 HB2 0.01 0.04 -0.03 -0.04 3.95 3.92 1hfpA1 SER 119 HB3 0.02 0.08 0.07 -0.04 3.93 4.06 1hfpA1 VAL 120 H -0.04 0.12 -0.32 -0.55 8.24 7.45 1hfpA1 VAL 120 HA -0.01 0.00 0.39 -0.75 4.13 3.76 1hfpA1 VAL 120 HB -0.19 0.16 -0.17 -0.04 2.12 1.88 1hfpA1 VAL 120 HG13 -0.06 0.02 -0.17 -0.04 0.97 0.71 1hfpA1 VAL 120 HG23 -0.03 -0.05 -0.03 -0.04 0.95 0.80 1hfpA1 TYR 121 H -0.09 0.49 -0.09 -0.55 8.29 8.05 1hfpA1 TYR 121 HA 0.08 0.04 0.34 -0.75 4.56 4.26 1hfpA1 TYR 121 HB2 -0.02 0.03 0.16 -0.04 3.06 3.19 1hfpA1 TYR 121 HB3 -0.04 0.03 -0.07 -0.04 2.98 2.87 1hfpA1 TYR 121 HD2 0.24 -0.06 -0.09 -0.04 7.15 7.19 1hfpA1 TYR 121 HE2 0.22 0.07 -0.06 -0.04 6.85 7.05 1hfpA1 LYS 122 H 0.07 0.82 -0.05 -0.55 8.42 8.71 1hfpA1 LYS 122 HA -0.03 0.03 0.34 -0.75 4.32 3.91 1hfpA1 LYS 122 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.90 1hfpA1 LYS 122 HB3 0.02 0.00 0.11 -0.04 1.79 1.88 1hfpA1 LYS 122 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.27 1hfpA1 LYS 122 HG3 -0.01 0.02 0.01 -0.04 1.46 1.45 1hfpA1 LYS 122 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 1hfpA1 LYS 122 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.58 1hfpA1 LYS 122 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1hfpA1 LYS 122 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1hfpA1 GLU 123 H 0.04 0.34 -0.28 -0.55 8.60 8.16 1hfpA1 GLU 123 HA 0.05 0.02 0.44 -0.75 4.29 4.05 1hfpA1 GLU 123 HB2 0.03 -0.01 0.12 -0.04 2.09 2.20 1hfpA1 GLU 123 HB3 0.04 0.19 0.19 -0.04 1.99 2.37 1hfpA1 GLU 123 HG2 0.03 -0.06 -0.08 -0.04 2.34 2.20 1hfpA1 GLU 123 HG3 0.08 0.05 -0.37 -0.04 2.34 2.06 1hfpA1 ALA 124 H 0.07 0.60 -0.01 -0.55 8.40 8.51 1hfpA1 ALA 124 HA 0.03 -0.02 0.34 -0.75 4.34 3.94 1hfpA1 ALA 124 HB3 0.07 0.00 -0.01 -0.04 1.41 1.43 1hfpA1 MET 125 H 0.10 0.52 -0.29 -0.55 8.47 8.24 1hfpA1 MET 125 HA 0.16 -0.00 0.28 -0.75 4.52 4.20 1hfpA1 MET 125 HB2 0.04 0.45 0.13 -0.04 2.15 2.73 1hfpA1 MET 125 HB3 0.04 0.08 -0.06 -0.04 2.03 2.06 1hfpA1 MET 125 HG2 -0.05 -0.04 -0.09 -0.04 2.63 2.41 1hfpA1 MET 125 HG3 -0.00 -0.03 -0.01 -0.04 2.56 2.47 1hfpA1 MET 125 HE3 -0.32 -0.02 -0.21 -0.04 2.10 1.51 1hfpA1 ASN 126 H 0.10 0.26 -0.46 -0.55 8.53 7.88 1hfpA1 ASN 126 HA 0.07 0.08 0.65 -0.75 4.76 4.81 1hfpA1 ASN 126 HB2 0.05 0.03 0.08 -0.04 2.88 3.00 1hfpA1 ASN 126 HB3 0.04 -0.08 0.08 -0.04 2.79 2.79 1hfpA1 ASN 126 HD21 0.02 -0.08 -0.04 -0.04 7.03 6.88 1hfpA1 ASN 126 HD22 0.03 -0.04 -0.03 -0.04 7.74 7.65 1hfpA1 HIS 127 H 0.18 0.24 -0.31 -0.55 8.41 7.97 1hfpA1 HIS 127 HA 0.02 -0.08 0.38 -0.75 4.63 4.20 1hfpA1 HIS 127 HB2 0.03 -0.05 0.20 -0.04 3.26 3.41 1hfpA1 HIS 127 HB3 0.04 0.11 0.00 -0.04 3.20 3.31 1hfpA1 HIS 127 HD2 0.01 -0.13 -0.03 -0.04 6.97 6.78 1hfpA1 HIS 127 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 1hfpA1 PRO 128 HA -0.03 0.10 0.57 -0.51 4.44 4.57 1hfpA1 PRO 128 HB2 -0.08 -0.04 0.02 -0.04 2.28 2.15 1hfpA1 PRO 128 HB3 -0.09 0.03 0.12 -0.04 2.02 2.03 1hfpA1 PRO 128 HG2 -0.32 0.02 0.12 -0.04 2.03 1.81 1hfpA1 PRO 128 HG3 -0.22 -0.02 0.09 -0.04 2.03 1.84 1hfpA1 PRO 128 HD2 -1.30 0.03 0.20 -0.04 3.68 2.57 1hfpA1 PRO 128 HD3 -0.28 0.12 0.20 -0.04 3.65 3.65 1hfpA1 GLY 129 H 0.01 0.02 0.19 -0.55 8.43 8.11 1hfpA1 GLY 129 HA2 0.05 -0.12 0.33 -0.51 4.01 3.76 1hfpA1 GLY 129 HA3 0.08 0.38 1.14 -0.51 4.01 5.11 1hfpA1 HIS 130 H 0.15 0.13 0.18 -0.55 8.41 8.32 1hfpA1 HIS 130 HA 0.01 0.23 0.69 -0.75 4.63 4.81 1hfpA1 HIS 130 HB2 0.01 -0.09 0.18 -0.04 3.26 3.32 1hfpA1 HIS 130 HB3 0.02 0.02 0.17 -0.04 3.20 3.36 1hfpA1 HIS 130 HD2 0.02 -0.03 -0.02 -0.04 6.97 6.90 1hfpA1 HIS 130 HE1 0.02 -0.09 0.01 -0.04 7.75 7.64 1hfpA1 LEU 131 H -0.27 0.43 0.31 -0.55 8.37 8.28 1hfpA1 LEU 131 HA -0.15 0.29 0.66 -0.75 4.35 4.40 1hfpA1 LEU 131 HB2 0.03 0.12 -0.25 -0.04 1.64 1.50 1hfpA1 LEU 131 HB3 0.09 -0.01 -0.15 -0.04 1.64 1.53 1hfpA1 LEU 131 HG 0.09 0.01 -0.26 -0.04 1.64 1.44 1hfpA1 LEU 131 HD13 0.01 0.02 -0.25 -0.04 0.93 0.68 1hfpA1 LEU 131 HD23 0.21 0.02 -0.27 -0.04 0.89 0.81 1hfpA1 LYS 132 H -0.07 0.43 0.38 -0.55 8.42 8.61 1hfpA1 LYS 132 HA -0.00 0.29 1.19 -0.75 4.32 5.05 1hfpA1 LYS 132 HB2 0.01 -0.01 0.13 -0.04 1.87 1.96 1hfpA1 LYS 132 HB3 -0.16 -0.00 0.02 -0.04 1.79 1.61 1hfpA1 LYS 132 HG2 -0.08 0.06 0.11 -0.04 1.46 1.51 1hfpA1 LYS 132 HG3 -0.15 -0.05 -0.15 -0.04 1.46 1.07 1hfpA1 LYS 132 HD2 -0.32 -0.01 -0.05 -0.04 1.69 1.27 1hfpA1 LYS 132 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 1hfpA1 LYS 132 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 1hfpA1 LYS 132 HE3 0.21 0.00 -0.06 -0.04 2.99 3.11 1hfpA1 LEU 133 H 0.03 0.65 0.32 -0.55 8.37 8.83 1hfpA1 LEU 133 HA 0.17 0.14 0.77 -0.75 4.35 4.68 1hfpA1 LEU 133 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.67 1hfpA1 LEU 133 HB3 -0.01 -0.02 -0.11 -0.04 1.64 1.46 1hfpA1 LEU 133 HG -0.03 -0.01 -0.12 -0.04 1.64 1.44 1hfpA1 LEU 133 HD13 -0.03 0.02 -0.23 -0.04 0.93 0.64 1hfpA1 LEU 133 HD23 -0.70 -0.01 -0.16 -0.04 0.89 -0.01 1hfpA1 PHE 134 H 0.50 0.68 0.24 -0.55 8.34 9.21 1hfpA1 PHE 134 HA 0.14 0.22 0.91 -0.75 4.62 5.13 1hfpA1 PHE 134 HB2 0.31 -0.03 0.25 -0.04 3.15 3.63 1hfpA1 PHE 134 HB3 0.26 -0.03 0.03 -0.04 3.06 3.28 1hfpA1 PHE 134 HD2 0.16 0.06 -0.08 -0.04 7.28 7.37 1hfpA1 PHE 134 HE2 -0.11 0.01 -0.12 -0.04 7.38 7.12 1hfpA1 PHE 134 HZ -0.16 0.00 -0.09 -0.04 7.32 7.03 1hfpA1 VAL 135 H 0.17 0.73 0.22 -0.55 8.24 8.81 1hfpA1 VAL 135 HA 0.03 0.20 0.91 -0.75 4.13 4.51 1hfpA1 VAL 135 HB 0.19 -0.05 -0.01 -0.04 2.12 2.21 1hfpA1 VAL 135 HG13 -0.10 -0.01 -0.32 -0.04 0.97 0.50 1hfpA1 VAL 135 HG23 -0.02 0.02 -0.36 -0.04 0.95 0.55 1hfpA1 THR 136 H 0.07 0.70 0.37 -0.55 8.28 8.87 1hfpA1 THR 136 HA 0.06 0.16 0.83 -0.75 4.39 4.69 1hfpA1 THR 136 HB -0.02 -0.08 0.28 -0.04 4.32 4.45 1hfpA1 THR 136 HG23 -0.33 -0.02 -0.18 -0.04 1.22 0.64 1hfpA1 ARG 137 H -0.06 0.69 0.28 -0.55 8.46 8.81 1hfpA1 ARG 137 HA -0.08 0.17 0.81 -0.75 4.34 4.48 1hfpA1 ARG 137 HB2 -0.05 -0.06 0.12 -0.04 1.90 1.87 1hfpA1 ARG 137 HB3 -0.03 0.03 -0.08 -0.04 1.80 1.67 1hfpA1 ARG 137 HG2 0.01 -0.01 -0.21 -0.04 1.67 1.43 1hfpA1 ARG 137 HG3 0.02 0.00 -0.09 -0.04 1.67 1.57 1hfpA1 ARG 137 HD2 0.01 -0.00 -0.09 -0.04 3.22 3.10 1hfpA1 ARG 137 HD3 -0.01 0.02 -0.13 -0.04 3.22 3.07 1hfpA1 ILE 138 H -0.20 0.87 0.32 -0.55 8.25 8.69 1hfpA1 ILE 138 HA -0.20 0.02 0.56 -0.75 4.18 3.81 1hfpA1 ILE 138 HB -0.50 0.09 0.10 -0.04 1.89 1.53 1hfpA1 ILE 138 HG12 -1.00 0.04 -0.16 -0.04 1.49 0.33 1hfpA1 ILE 138 HG13 -2.34 -0.01 -0.15 -0.04 1.21 -1.34 1hfpA1 ILE 138 HG23 -0.28 -0.03 -0.16 -0.04 0.93 0.42 1hfpA1 ILE 138 HD13 -0.84 -0.01 -0.17 -0.04 0.88 -0.18 1hfpA1 MET 139 H -0.05 0.78 0.38 -0.55 8.47 9.03 1hfpA1 MET 139 HA -0.03 0.09 0.64 -0.75 4.52 4.47 1hfpA1 MET 139 HB2 -0.04 0.13 0.15 -0.04 2.15 2.34 1hfpA1 MET 139 HB3 -0.04 -0.05 0.17 -0.04 2.03 2.07 1hfpA1 MET 139 HG2 -0.04 -0.02 -0.08 -0.04 2.63 2.46 1hfpA1 MET 139 HG3 -0.05 0.06 -0.22 -0.04 2.56 2.30 1hfpA1 MET 139 HE3 -0.05 -0.01 -0.04 -0.04 2.10 1.96 1hfpA1 GLN 140 H 0.01 0.43 0.01 -0.55 8.47 8.37 1hfpA1 GLN 140 HA -0.06 0.14 0.41 -0.75 4.36 4.10 1hfpA1 GLN 140 HB2 -0.29 -0.09 0.24 -0.04 2.15 1.97 1hfpA1 GLN 140 HB3 -0.12 0.10 0.29 -0.04 2.02 2.26 1hfpA1 GLN 140 HG2 -0.01 -0.06 -0.32 -0.04 2.40 1.97 1hfpA1 GLN 140 HG3 -0.35 -0.01 -0.21 -0.04 2.39 1.77 1hfpA1 GLN 140 HE21 -0.00 0.08 0.06 -0.04 6.97 7.07 1hfpA1 GLN 140 HE22 0.00 -0.07 0.02 -0.04 7.69 7.60 1hfpA1 ASP 141 H -0.17 0.21 0.18 -0.55 8.40 8.06 1hfpA1 ASP 141 HA 0.04 -0.06 0.83 -0.75 4.63 4.69 1hfpA1 ASP 141 HB2 -0.06 0.04 0.11 -0.04 2.71 2.76 1hfpA1 ASP 141 HB3 0.01 0.04 -0.02 -0.04 2.70 2.69 1hfpA1 PHE 142 H 0.21 0.15 0.14 -0.55 8.34 8.29 1hfpA1 PHE 142 HA 0.10 0.19 0.72 -0.75 4.62 4.87 1hfpA1 PHE 142 HB2 0.30 -0.11 -0.06 -0.04 3.15 3.23 1hfpA1 PHE 142 HB3 0.14 0.20 -0.16 -0.04 3.06 3.20 1hfpA1 PHE 142 HD2 0.18 -0.01 -0.14 -0.04 7.28 7.28 1hfpA1 PHE 142 HE2 0.06 -0.02 -0.09 -0.04 7.38 7.28 1hfpA1 PHE 142 HZ 0.11 0.01 -0.07 -0.04 7.32 7.33 1hfpA1 GLU 143 H 0.16 0.15 0.07 -0.55 8.60 8.43 1hfpA1 GLU 143 HA 0.11 0.01 0.43 -0.75 4.29 4.09 1hfpA1 GLU 143 HB2 0.08 -0.01 0.15 -0.04 2.09 2.27 1hfpA1 GLU 143 HB3 0.08 0.04 0.16 -0.04 1.99 2.23 1hfpA1 GLU 143 HG2 0.04 0.02 -0.18 -0.04 2.34 2.18 1hfpA1 GLU 143 HG3 0.06 0.00 0.05 -0.04 2.34 2.41 1hfpA1 SER 144 H 0.10 0.16 0.30 -0.55 8.46 8.47 1hfpA1 SER 144 HA -0.12 0.21 0.89 -0.75 4.49 4.72 1hfpA1 SER 144 HB2 -0.56 0.00 0.06 -0.04 3.95 3.41 1hfpA1 SER 144 HB3 -0.51 -0.04 0.29 -0.04 3.93 3.63 1hfpA1 ASP 145 H -0.21 0.42 0.47 -0.55 8.40 8.53 1hfpA1 ASP 145 HA 0.11 0.18 0.77 -0.75 4.63 4.93 1hfpA1 ASP 145 HB2 0.03 0.03 0.16 -0.04 2.71 2.89 1hfpA1 ASP 145 HB3 0.00 0.06 -0.07 -0.04 2.70 2.66 1hfpA1 THR 146 H -0.35 0.18 0.36 -0.55 8.28 7.92 1hfpA1 THR 146 HA 0.06 0.10 0.72 -0.75 4.39 4.52 1hfpA1 THR 146 HB 0.01 0.10 0.06 -0.04 4.32 4.46 1hfpA1 THR 146 HG23 -0.07 -0.01 -0.19 -0.04 1.22 0.92 1hfpA1 PHE 147 H 0.25 0.22 0.21 -0.55 8.34 8.46 1hfpA1 PHE 147 HA 0.14 0.18 1.11 -0.75 4.62 5.29 1hfpA1 PHE 147 HB2 0.06 -0.08 -0.01 -0.04 3.15 3.08 1hfpA1 PHE 147 HB3 0.08 0.21 0.04 -0.04 3.06 3.36 1hfpA1 PHE 147 HD2 0.07 0.06 -0.27 -0.04 7.28 7.09 1hfpA1 PHE 147 HE2 0.06 0.04 -0.19 -0.04 7.38 7.25 1hfpA1 PHE 147 HZ 0.05 0.06 -0.11 -0.04 7.32 7.27 1hfpA1 PHE 148 H 0.37 0.63 0.27 -0.55 8.34 9.06 1hfpA1 PHE 148 HA 0.10 0.03 0.62 -0.75 4.62 4.62 1hfpA1 PHE 148 HB2 0.03 -0.05 -0.03 -0.04 3.15 3.06 1hfpA1 PHE 148 HB3 0.04 0.01 0.03 -0.04 3.06 3.11 1hfpA1 PHE 148 HD2 -0.19 -0.05 -0.13 -0.04 7.28 6.87 1hfpA1 PHE 148 HE2 -0.82 -0.03 -0.13 -0.04 7.38 6.36 1hfpA1 PHE 148 HZ -0.30 -0.01 -0.15 -0.04 7.32 6.82 1hfpA1 PRO 149 HA -0.11 0.03 0.49 -0.51 4.44 4.34 1hfpA1 PRO 149 HB2 -0.24 0.16 -0.07 -0.04 2.28 2.08 1hfpA1 PRO 149 HB3 -0.13 -0.01 0.07 -0.04 2.02 1.90 1hfpA1 PRO 149 HG2 -0.37 0.08 -0.10 -0.04 2.03 1.60 1hfpA1 PRO 149 HG3 -0.15 0.02 0.07 -0.04 2.03 1.92 1hfpA1 PRO 149 HD2 -1.96 0.11 0.11 -0.04 3.68 1.90 1hfpA1 PRO 149 HD3 -0.33 0.05 0.26 -0.04 3.65 3.59 1hfpA1 GLU 150 H -0.07 0.05 0.10 -0.55 8.60 8.14 1hfpA1 GLU 150 HA 0.00 0.05 0.32 -0.75 4.29 3.91 1hfpA1 GLU 150 HB2 -0.00 0.02 0.06 -0.04 2.09 2.13 1hfpA1 GLU 150 HB3 -0.03 -0.05 0.12 -0.04 1.99 2.00 1hfpA1 GLU 150 HG2 -0.01 -0.05 -0.36 -0.04 2.34 1.88 1hfpA1 GLU 150 HG3 0.00 0.13 -0.29 -0.04 2.34 2.14 1hfpA1 ILE 151 H -0.01 0.11 0.12 -0.55 8.25 7.91 1hfpA1 ILE 151 HA -0.12 0.15 0.71 -0.75 4.18 4.17 1hfpA1 ILE 151 HB -0.16 -0.04 0.02 -0.04 1.89 1.67 1hfpA1 ILE 151 HG12 -0.08 0.07 -0.15 -0.04 1.49 1.29 1hfpA1 ILE 151 HG13 0.03 0.01 -0.04 -0.04 1.21 1.17 1hfpA1 ILE 151 HG23 -0.42 0.00 -0.27 -0.04 0.93 0.20 1hfpA1 ILE 151 HD13 -0.42 -0.01 -0.13 -0.04 0.88 0.28 1hfpA1 ASP 152 H 0.10 0.24 0.08 -0.55 8.40 8.27 1hfpA1 ASP 152 HA 0.06 0.07 0.53 -0.75 4.63 4.53 1hfpA1 ASP 152 HB2 0.07 0.11 0.06 -0.04 2.71 2.91 1hfpA1 ASP 152 HB3 0.17 0.05 0.20 -0.04 2.70 3.08 1hfpA1 LEU 153 H 0.07 0.22 0.20 -0.55 8.37 8.31 1hfpA1 LEU 153 HA 0.15 0.32 0.43 -0.75 4.35 4.49 1hfpA1 LEU 153 HB2 0.07 -0.04 0.12 -0.04 1.64 1.75 1hfpA1 LEU 153 HB3 0.10 0.04 0.15 -0.04 1.64 1.89 1hfpA1 LEU 153 HG 0.07 0.07 -0.06 -0.04 1.64 1.68 1hfpA1 LEU 153 HD13 0.08 -0.01 0.02 -0.04 0.93 0.98 1hfpA1 LEU 153 HD23 0.20 0.02 -0.07 -0.04 0.89 1.00 1hfpA1 GLU 154 H 0.06 -0.04 -0.39 -0.55 8.60 7.68 1hfpA1 GLU 154 HA 0.03 0.16 0.47 -0.75 4.29 4.20 1hfpA1 GLU 154 HB2 0.02 0.02 -0.07 -0.04 2.09 2.02 1hfpA1 GLU 154 HB3 0.02 0.04 0.10 -0.04 1.99 2.10 1hfpA1 GLU 154 HG2 0.03 -0.11 -0.01 -0.04 2.34 2.21 1hfpA1 GLU 154 HG3 0.02 0.00 -0.00 -0.04 2.34 2.32 1hfpA1 LYS 155 H 0.06 0.23 -0.22 -0.55 8.42 7.94 1hfpA1 LYS 155 HA -0.06 0.22 0.95 -0.75 4.32 4.67 1hfpA1 LYS 155 HB2 -0.14 0.04 0.03 -0.04 1.87 1.76 1hfpA1 LYS 155 HB3 -0.26 -0.00 0.03 -0.04 1.79 1.51 1hfpA1 LYS 155 HG2 -0.05 0.02 -0.03 -0.04 1.46 1.36 1hfpA1 LYS 155 HG3 0.00 -0.14 -0.09 -0.04 1.46 1.18 1hfpA1 LYS 155 HD2 0.08 0.00 0.02 -0.04 1.69 1.75 1hfpA1 LYS 155 HD3 -0.02 0.09 -0.01 -0.04 1.68 1.70 1hfpA1 LYS 155 HE2 0.05 -0.10 -0.01 -0.04 2.99 2.89 1hfpA1 LYS 155 HE3 0.05 0.06 -0.01 -0.04 2.99 3.06 1hfpA1 TYR 156 H 0.20 0.46 0.18 -0.55 8.29 8.58 1hfpA1 TYR 156 HA 0.08 0.34 0.95 -0.75 4.56 5.17 1hfpA1 TYR 156 HB2 0.02 -0.06 -0.12 -0.04 3.06 2.86 1hfpA1 TYR 156 HB3 0.19 -0.04 -0.29 -0.04 2.98 2.81 1hfpA1 TYR 156 HD2 0.04 -0.01 -0.22 -0.04 7.15 6.91 1hfpA1 TYR 156 HE2 0.01 0.03 -0.15 -0.04 6.85 6.70 1hfpA1 LYS 157 H 0.16 0.71 0.34 -0.55 8.42 9.08 1hfpA1 LYS 157 HA 0.13 0.17 0.80 -0.75 4.32 4.67 1hfpA1 LYS 157 HB2 0.07 0.03 0.15 -0.04 1.87 2.07 1hfpA1 LYS 157 HB3 0.04 0.03 -0.06 -0.04 1.79 1.77 1hfpA1 LYS 157 HG2 0.06 0.07 -0.18 -0.04 1.46 1.38 1hfpA1 LYS 157 HG3 0.04 0.07 -0.10 -0.04 1.46 1.43 1hfpA1 LYS 157 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1hfpA1 LYS 157 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1hfpA1 LYS 157 HE2 0.02 0.07 -0.05 -0.04 2.99 2.98 1hfpA1 LYS 157 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.91 1hfpA1 LEU 158 H 0.04 0.14 0.18 -0.55 8.37 8.18 1hfpA1 LEU 158 HA -0.64 0.10 0.57 -0.75 4.35 3.63 1hfpA1 LEU 158 HB2 -0.17 -0.05 0.08 -0.04 1.64 1.47 1hfpA1 LEU 158 HB3 -0.09 -0.04 0.11 -0.04 1.64 1.58 1hfpA1 LEU 158 HG -0.15 0.05 -0.14 -0.04 1.64 1.36 1hfpA1 LEU 158 HD13 -0.74 0.03 -0.01 -0.04 0.93 0.17 1hfpA1 LEU 158 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.73 1hfpA1 LEU 159 H -0.22 0.76 0.44 -0.55 8.37 8.80 1hfpA1 LEU 159 HA -0.02 0.07 0.41 -0.75 4.35 4.05 1hfpA1 LEU 159 HB2 -0.05 -0.03 0.09 -0.04 1.64 1.61 1hfpA1 LEU 159 HB3 0.05 0.06 0.12 -0.04 1.64 1.82 1hfpA1 LEU 159 HG -0.05 0.05 -0.06 -0.04 1.64 1.54 1hfpA1 LEU 159 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1hfpA1 LEU 159 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.78 1hfpA1 PRO 160 HA -0.01 0.09 0.53 -0.51 4.44 4.54 1hfpA1 PRO 160 HB2 0.00 -0.01 0.12 -0.04 2.28 2.35 1hfpA1 PRO 160 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 1hfpA1 PRO 160 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1hfpA1 PRO 160 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1hfpA1 PRO 160 HD2 0.02 0.12 0.25 -0.04 3.68 4.04 1hfpA1 PRO 160 HD3 0.00 0.18 0.25 -0.04 3.65 4.05 1hfpA1 GLU 161 H 0.04 0.24 -0.17 -0.55 8.60 8.17 1hfpA1 GLU 161 HA 0.06 0.14 0.48 -0.75 4.29 4.21 1hfpA1 GLU 161 HB2 0.04 -0.04 0.04 -0.04 2.09 2.08 1hfpA1 GLU 161 HB3 0.03 0.14 -0.23 -0.04 1.99 1.89 1hfpA1 GLU 161 HG2 0.02 -0.05 -0.13 -0.04 2.34 2.14 1hfpA1 GLU 161 HG3 0.01 -0.00 -0.31 -0.04 2.34 2.00 1hfpA1 TYR 162 H 0.13 0.30 0.09 -0.55 8.29 8.26 1hfpA1 TYR 162 HA 0.03 0.16 0.64 -0.75 4.56 4.64 1hfpA1 TYR 162 HB2 -0.00 -0.01 -0.24 -0.04 3.06 2.76 1hfpA1 TYR 162 HB3 0.08 -0.03 -0.09 -0.04 2.98 2.90 1hfpA1 TYR 162 HD2 0.12 0.02 -0.09 -0.04 7.15 7.17 1hfpA1 TYR 162 HE2 0.18 0.00 -0.04 -0.04 6.85 6.96 1hfpA1 PRO 163 HA -0.04 -0.02 0.42 -0.51 4.44 4.29 1hfpA1 PRO 163 HB2 -0.13 0.07 0.00 -0.04 2.28 2.18 1hfpA1 PRO 163 HB3 -0.11 0.01 0.07 -0.04 2.02 1.96 1hfpA1 PRO 163 HG2 -0.52 0.07 0.08 -0.04 2.03 1.62 1hfpA1 PRO 163 HG3 -0.24 0.04 0.06 -0.04 2.03 1.86 1hfpA1 PRO 163 HD2 -1.14 0.14 0.19 -0.04 3.68 2.83 1hfpA1 PRO 163 HD3 -0.26 0.12 0.08 -0.04 3.65 3.56 1hfpA1 GLY 164 H 0.03 0.10 0.15 -0.55 8.43 8.16 1hfpA1 GLY 164 HA2 0.05 -0.03 0.30 -0.51 4.01 3.82 1hfpA1 GLY 164 HA3 0.07 0.19 0.57 -0.51 4.01 4.33 1hfpA1 VAL 165 H 0.15 0.41 -0.18 -0.55 8.24 8.07 1hfpA1 VAL 165 HA 0.13 0.08 0.82 -0.75 4.13 4.40 1hfpA1 VAL 165 HB 0.29 0.06 -0.04 -0.04 2.12 2.39 1hfpA1 VAL 165 HG13 0.18 0.01 -0.26 -0.04 0.97 0.86 1hfpA1 VAL 165 HG23 0.42 0.02 -0.31 -0.04 0.95 1.04 1hfpA1 LEU 166 H 0.08 0.13 0.09 -0.55 8.37 8.12 1hfpA1 LEU 166 HA 0.09 -0.04 0.41 -0.75 4.35 4.05 1hfpA1 LEU 166 HB2 0.29 -0.01 0.13 -0.04 1.64 2.02 1hfpA1 LEU 166 HB3 0.17 0.07 -0.12 -0.04 1.64 1.73 1hfpA1 LEU 166 HG 0.08 -0.04 0.04 -0.04 1.64 1.68 1hfpA1 LEU 166 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 1hfpA1 LEU 166 HD23 0.13 0.01 -0.01 -0.04 0.89 0.98 1hfpA1 SER 167 H 0.06 0.04 0.25 -0.55 8.46 8.26 1hfpA1 SER 167 HA 0.06 0.26 0.66 -0.75 4.49 4.72 1hfpA1 SER 167 HB2 0.03 -0.08 0.18 -0.04 3.95 4.05 1hfpA1 SER 167 HB3 0.02 -0.01 0.12 -0.04 3.93 4.02 1hfpA1 ASP 168 H 0.03 -0.04 -0.02 -0.55 8.40 7.82 1hfpA1 ASP 168 HA -0.03 0.20 0.80 -0.75 4.63 4.85 1hfpA1 ASP 168 HB2 -0.04 0.12 0.03 -0.04 2.71 2.78 1hfpA1 ASP 168 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.70 1hfpA1 VAL 169 H -0.07 0.08 0.19 -0.55 8.24 7.88 1hfpA1 VAL 169 HA -0.20 0.11 0.55 -0.75 4.13 3.83 1hfpA1 VAL 169 HB -0.10 -0.07 0.19 -0.04 2.12 2.10 1hfpA1 VAL 169 HG13 -0.15 0.02 -0.01 -0.04 0.97 0.79 1hfpA1 VAL 169 HG23 -0.08 -0.00 0.05 -0.04 0.95 0.88 1hfpA1 GLN 170 H -0.47 0.76 0.51 -0.55 8.47 8.72 1hfpA1 GLN 170 HA -0.28 0.15 0.86 -0.75 4.36 4.33 1hfpA1 GLN 170 HB2 -1.66 -0.05 -0.01 -0.04 2.15 0.40 1hfpA1 GLN 170 HB3 -0.47 -0.09 0.11 -0.04 2.02 1.54 1hfpA1 GLN 170 HG2 -0.51 0.11 0.02 -0.04 2.40 1.97 1hfpA1 GLN 170 HG3 -0.30 -0.07 -0.06 -0.04 2.39 1.92 1hfpA1 GLN 170 HE21 -0.01 -0.18 -0.18 -0.04 6.97 6.55 1hfpA1 GLN 170 HE22 -0.10 0.96 -0.12 -0.04 7.69 8.39 1hfpA1 GLU 171 H -0.26 0.20 0.15 -0.55 8.60 8.15 1hfpA1 GLU 171 HA -0.19 0.35 0.89 -0.75 4.29 4.59 1hfpA1 GLU 171 HB2 -0.11 0.05 -0.25 -0.04 2.09 1.74 1hfpA1 GLU 171 HB3 -0.07 -0.04 -0.02 -0.04 1.99 1.82 1hfpA1 GLU 171 HG2 -0.03 -0.17 -0.28 -0.04 2.34 1.82 1hfpA1 GLU 171 HG3 -0.06 0.08 -0.28 -0.04 2.34 2.04 1hfpA1 GLU 172 H 0.04 0.74 0.26 -0.55 8.60 9.09 1hfpA1 GLU 172 HA 0.04 0.06 0.70 -0.75 4.29 4.34 1hfpA1 GLU 172 HB2 0.13 0.03 -0.50 -0.04 2.09 1.71 1hfpA1 GLU 172 HB3 0.21 0.06 0.04 -0.04 1.99 2.25 1hfpA1 GLU 172 HG2 0.09 0.06 0.07 -0.04 2.34 2.51 1hfpA1 GLU 172 HG3 0.08 0.09 0.12 -0.04 2.34 2.58 1hfpA1 LYS 173 H 0.04 0.19 0.16 -0.55 8.42 8.26 1hfpA1 LYS 173 HA 0.04 0.05 0.37 -0.75 4.32 4.03 1hfpA1 LYS 173 HB2 0.08 0.20 -0.06 -0.04 1.87 2.04 1hfpA1 LYS 173 HB3 0.07 0.03 0.20 -0.04 1.79 2.04 1hfpA1 LYS 173 HG2 0.05 -0.08 0.01 -0.04 1.46 1.40 1hfpA1 LYS 173 HG3 0.06 -0.02 -0.25 -0.04 1.46 1.22 1hfpA1 LYS 173 HD2 0.06 0.04 -0.11 -0.04 1.69 1.64 1hfpA1 LYS 173 HD3 0.05 -0.03 0.02 -0.04 1.68 1.68 1hfpA1 LYS 173 HE2 0.04 -0.12 0.03 -0.04 2.99 2.90 1hfpA1 LYS 173 HE3 0.05 0.32 0.11 -0.04 2.99 3.43 1hfpA1 GLY 174 H 0.03 -0.09 -0.75 -0.55 8.43 7.07 1hfpA1 GLY 174 HA2 0.01 -0.01 0.10 -0.51 4.01 3.60 1hfpA1 GLY 174 HA3 0.02 0.08 0.27 -0.51 4.01 3.87 1hfpA1 ILE 175 H 0.05 0.52 -0.14 -0.55 8.25 8.13 1hfpA1 ILE 175 HA 0.06 0.14 0.73 -0.75 4.18 4.36 1hfpA1 ILE 175 HB 0.09 0.09 0.07 -0.04 1.89 2.10 1hfpA1 ILE 175 HG12 0.32 -0.03 -0.06 -0.04 1.49 1.68 1hfpA1 ILE 175 HG13 0.14 0.08 -0.27 -0.04 1.21 1.12 1hfpA1 ILE 175 HG23 0.05 -0.02 -0.21 -0.04 0.93 0.71 1hfpA1 ILE 175 HD13 0.15 -0.01 -0.07 -0.04 0.88 0.91 1hfpA1 LYS 176 H -0.00 0.21 0.14 -0.55 8.42 8.21 1hfpA1 LYS 176 HA -0.14 0.31 0.96 -0.75 4.32 4.70 1hfpA1 LYS 176 HB2 -0.05 -0.00 0.16 -0.04 1.87 1.93 1hfpA1 LYS 176 HB3 -0.10 0.04 0.03 -0.04 1.79 1.73 1hfpA1 LYS 176 HG2 -0.09 0.09 -0.01 -0.04 1.46 1.40 1hfpA1 LYS 176 HG3 -0.05 -0.09 -0.16 -0.04 1.46 1.13 1hfpA1 LYS 176 HD2 -0.04 0.01 0.00 -0.04 1.69 1.62 1hfpA1 LYS 176 HD3 -0.06 0.01 0.00 -0.04 1.68 1.59 1hfpA1 LYS 176 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.82 1hfpA1 LYS 176 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1hfpA1 TYR 177 H -0.42 0.55 0.34 -0.55 8.29 8.21 1hfpA1 TYR 177 HA -0.22 0.33 0.90 -0.75 4.56 4.82 1hfpA1 TYR 177 HB2 -0.35 0.08 -0.13 -0.04 3.06 2.62 1hfpA1 TYR 177 HB3 -0.29 -0.03 -0.30 -0.04 2.98 2.32 1hfpA1 TYR 177 HD2 -0.52 0.08 -0.32 -0.04 7.15 6.35 1hfpA1 TYR 177 HE2 -0.22 -0.00 -0.16 -0.04 6.85 6.43 1hfpA1 LYS 178 H -0.14 0.56 0.33 -0.55 8.42 8.62 1hfpA1 LYS 178 HA -0.37 0.15 0.67 -0.75 4.32 4.03 1hfpA1 LYS 178 HB2 -0.10 0.17 -0.04 -0.04 1.87 1.86 1hfpA1 LYS 178 HB3 -0.14 -0.03 -0.05 -0.04 1.79 1.54 1hfpA1 LYS 178 HG2 -0.08 -0.01 0.01 -0.04 1.46 1.34 1hfpA1 LYS 178 HG3 -0.05 0.00 -0.17 -0.04 1.46 1.20 1hfpA1 LYS 178 HD2 -0.04 0.09 -0.07 -0.04 1.69 1.63 1hfpA1 LYS 178 HD3 -0.06 -0.04 -0.07 -0.04 1.68 1.47 1hfpA1 LYS 178 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 1hfpA1 LYS 178 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.83 1hfpA1 PHE 179 H -0.14 0.31 0.12 -0.55 8.34 8.08 1hfpA1 PHE 179 HA -0.04 0.08 0.82 -0.75 4.62 4.73 1hfpA1 PHE 179 HB2 -0.05 0.21 0.07 -0.04 3.15 3.35 1hfpA1 PHE 179 HB3 -0.03 0.03 -0.07 -0.04 3.06 2.95 1hfpA1 PHE 179 HD2 -0.22 0.11 -0.02 -0.04 7.28 7.10 1hfpA1 PHE 179 HE2 -0.29 -0.02 -0.04 -0.04 7.38 6.98 1hfpA1 PHE 179 HZ -0.01 -0.05 -0.09 -0.04 7.32 7.13 1hfpA1 GLU 180 H 0.16 0.65 0.35 -0.55 8.60 9.21 1hfpA1 GLU 180 HA -0.01 0.20 0.89 -0.75 4.29 4.61 1hfpA1 GLU 180 HB2 0.12 -0.01 0.02 -0.04 2.09 2.18 1hfpA1 GLU 180 HB3 -0.20 -0.00 -0.01 -0.04 1.99 1.73 1hfpA1 GLU 180 HG2 -0.03 0.08 -0.15 -0.04 2.34 2.20 1hfpA1 GLU 180 HG3 0.02 -0.05 -0.29 -0.04 2.34 1.98 1hfpA1 VAL 181 H -0.22 0.27 0.17 -0.55 8.24 7.90 1hfpA1 VAL 181 HA -0.31 0.36 1.03 -0.75 4.13 4.45 1hfpA1 VAL 181 HB -0.97 0.12 0.21 -0.04 2.12 1.44 1hfpA1 VAL 181 HG13 -0.27 0.00 -0.26 -0.04 0.97 0.40 1hfpA1 VAL 181 HG23 -0.91 0.00 -0.09 -0.04 0.95 -0.09 1hfpA1 TYR 182 H 0.01 0.65 0.37 -0.55 8.29 8.78 1hfpA1 TYR 182 HA 0.00 0.35 1.09 -0.75 4.56 5.25 1hfpA1 TYR 182 HB2 -0.03 -0.08 0.04 -0.04 3.06 2.94 1hfpA1 TYR 182 HB3 0.17 0.00 -0.16 -0.04 2.98 2.95 1hfpA1 TYR 182 HD2 0.02 0.08 -0.36 -0.04 7.15 6.85 1hfpA1 TYR 182 HE2 0.00 -0.00 -0.16 -0.04 6.85 6.64 1hfpA1 GLU 183 H 0.18 0.56 0.36 -0.55 8.60 9.15 1hfpA1 GLU 183 HA 0.10 0.28 1.05 -0.75 4.29 4.97 1hfpA1 GLU 183 HB2 0.05 -0.03 -0.06 -0.04 2.09 2.02 1hfpA1 GLU 183 HB3 0.10 -0.02 0.10 -0.04 1.99 2.12 1hfpA1 GLU 183 HG2 0.30 0.02 -0.11 -0.04 2.34 2.51 1hfpA1 GLU 183 HG3 0.13 0.08 0.11 -0.04 2.34 2.61 1hfpA1 LYS 184 H 0.02 0.64 0.44 -0.55 8.42 8.97 1hfpA1 LYS 184 HA -0.15 0.26 0.85 -0.75 4.32 4.53 1hfpA1 LYS 184 HB2 -1.08 0.03 -0.05 -0.04 1.87 0.73 1hfpA1 LYS 184 HB3 -0.16 0.03 0.07 -0.04 1.79 1.69 1hfpA1 LYS 184 HG2 -0.06 0.14 -0.20 -0.04 1.46 1.30 1hfpA1 LYS 184 HG3 -0.18 -0.15 -0.05 -0.04 1.46 1.03 1hfpA1 LYS 184 HD2 -0.29 -0.06 -0.06 -0.04 1.69 1.24 1hfpA1 LYS 184 HD3 -0.20 -0.06 -0.09 -0.04 1.68 1.29 1hfpA1 LYS 184 HE2 0.05 0.13 -0.10 -0.04 2.99 3.02 1hfpA1 LYS 184 HE3 0.10 -0.04 -0.18 -0.04 2.99 2.83 1hfpA1 ASN 185 H -0.04 0.30 0.00 -0.55 8.53 8.25 1hfpA1 ASN 185 HA 0.14 0.02 0.25 -0.75 4.76 4.42 1hfpA1 ASN 185 HB2 0.25 0.16 0.06 -0.04 2.88 3.31 1hfpA1 ASN 185 HB3 0.02 -0.01 0.06 -0.04 2.79 2.83 1hfpA1 ASN 185 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 1hfpA1 ASN 185 HD22 0.08 -0.12 -0.12 -0.04 7.74 7.54 1hfpA1 ASP 186 H 0.02 0.16 -0.03 -0.55 8.40 8.00 1hfpA1 ASP 186 HA -0.01 0.12 0.29 -0.75 4.63 4.27 1hfpA1 ASP 186 HB2 -0.02 0.00 0.11 -0.04 2.71 2.75 1hfpA1 ASP 186 HB3 -0.04 0.11 -0.10 -0.04 2.70 2.63