============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 12 0.900 19.796 41.971 19.039 -99.200 -91.000 HIS 16 0.900 24.716 41.658 19.665 -99.200 -91.000 HIS 19 0.900 30.398 47.624 20.732 -99.200 -91.000 TRP 21 1.040 33.254 44.549 11.228 -99.200 -91.000 TRP6 21 1.020 35.456 44.153 10.454 -99.200 -91.000 TYR 37 0.840 52.330 55.356 11.696 -99.200 -91.000 PHE 41 1.000 50.707 48.856 7.198 -99.200 -91.000 HIS 53 0.900 40.305 30.323 9.575 -99.200 -91.000 HIS 64 0.900 20.206 24.355 10.710 -99.200 -91.000 PHE 67 1.000 21.842 32.044 14.233 -99.200 -91.000 PHE 69 1.000 31.344 26.893 16.052 -99.200 -91.000 PHE 72 1.000 29.958 30.749 22.752 -99.200 -91.000 TRP 74 1.040 27.775 39.176 18.070 -99.200 -91.000 TRP6 74 1.020 27.145 38.640 15.860 -99.200 -91.000 HIS 77 0.900 27.267 31.643 25.107 -99.200 -91.000 TYR 78 0.840 28.667 33.287 33.094 -99.200 -91.000 TYR 83 0.840 34.234 31.077 13.718 -99.200 -91.000 TYR 95 0.840 29.676 14.226 8.543 -99.200 -91.000 PHE 107 1.000 30.053 26.335 21.743 -99.200 -91.000 HIS 108 0.900 24.680 21.997 28.297 -99.200 -91.000 PHE 110 1.000 34.832 23.694 27.435 -99.200 -91.000 HIS 121 0.900 40.199 32.232 22.968 -99.200 -91.000 HIS 130 0.900 42.842 12.330 10.253 -99.200 -91.000 TYR 138 0.840 42.369 18.893 15.715 -99.200 -91.000 PHE 141 1.000 38.287 27.059 29.203 -99.200 -91.000 HIS 142 0.900 45.016 30.246 29.676 -99.200 -91.000 PHE 145 1.000 38.381 24.024 33.007 -99.200 -91.000 PHE 151 1.000 34.511 20.214 30.622 -99.200 -91.000 TYR 159 0.840 27.097 14.079 21.690 -99.200 -91.000 PHE 167 1.000 37.172 16.388 27.899 -99.200 -91.000 HIS 172 0.900 45.393 27.893 35.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f51A1 ILE 12 HA 0.01 -0.09 0.22 -0.75 4.18 3.57 1f51A1 SER 13 H 0.01 0.12 0.10 -0.55 8.46 8.14 1f51A1 SER 13 HA 0.01 0.22 0.69 -0.75 4.49 4.65 1f51A1 SER 13 HB2 0.01 -0.30 0.12 -0.04 3.95 3.74 1f51A1 SER 13 HB3 0.01 0.19 -0.30 -0.04 3.93 3.78 1f51A1 ASP 14 H 0.01 0.15 -0.01 -0.55 8.40 8.00 1f51A1 ASP 14 HA 0.00 0.07 0.40 -0.75 4.63 4.35 1f51A1 ASP 14 HB2 0.00 0.25 0.48 -0.04 2.71 3.41 1f51A1 ASP 14 HB3 0.01 -0.08 0.23 -0.04 2.70 2.81 1f51A1 THR 15 H 0.00 0.22 0.17 -0.55 8.28 8.13 1f51A1 THR 15 HA 0.01 0.16 0.51 -0.75 4.39 4.31 1f51A1 THR 15 HB 0.00 0.03 0.09 -0.04 4.32 4.40 1f51A1 THR 15 HG23 0.00 0.03 0.06 -0.04 1.22 1.27 1f51A1 ALA 16 H 0.00 0.05 -0.19 -0.55 8.40 7.71 1f51A1 ALA 16 HA 0.00 0.19 0.56 -0.75 4.34 4.34 1f51A1 ALA 16 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1f51A1 LEU 17 H 0.01 0.05 -0.12 -0.55 8.37 7.76 1f51A1 LEU 17 HA 0.02 0.08 0.37 -0.75 4.35 4.07 1f51A1 LEU 17 HB2 0.00 -0.01 0.09 -0.04 1.64 1.69 1f51A1 LEU 17 HB3 0.01 0.11 0.05 -0.04 1.64 1.76 1f51A1 LEU 17 HG 0.02 0.01 -0.32 -0.04 1.64 1.31 1f51A1 LEU 17 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1f51A1 LEU 17 HD23 0.00 0.06 0.00 -0.04 0.89 0.92 1f51A1 THR 18 H 0.02 0.50 -0.27 -0.55 8.28 7.98 1f51A1 THR 18 HA 0.03 0.05 0.38 -0.75 4.39 4.09 1f51A1 THR 18 HB 0.01 -0.03 0.09 -0.04 4.32 4.35 1f51A1 THR 18 HG23 0.01 0.00 -0.13 -0.04 1.22 1.07 1f51A1 ASN 19 H 0.02 0.31 -0.44 -0.55 8.53 7.87 1f51A1 ASN 19 HA 0.02 0.02 0.43 -0.75 4.76 4.48 1f51A1 ASN 19 HB2 0.01 0.11 0.28 -0.04 2.88 3.24 1f51A1 ASN 19 HB3 0.00 -0.03 -0.01 -0.04 2.79 2.72 1f51A1 ASN 19 HD21 -0.00 -0.05 0.03 -0.04 7.03 6.97 1f51A1 ASN 19 HD22 -0.00 -0.03 0.04 -0.04 7.74 7.71 1f51A1 GLU 20 H 0.04 0.28 -0.47 -0.55 8.60 7.91 1f51A1 GLU 20 HA 0.09 0.07 0.53 -0.75 4.29 4.22 1f51A1 GLU 20 HB2 0.05 0.01 0.07 -0.04 2.09 2.17 1f51A1 GLU 20 HB3 0.07 0.14 0.19 -0.04 1.99 2.35 1f51A1 GLU 20 HG2 0.10 -0.03 -0.03 -0.04 2.34 2.35 1f51A1 GLU 20 HG3 0.18 -0.02 -0.16 -0.04 2.34 2.29 1f51A1 LEU 21 H 0.07 0.54 0.03 -0.55 8.37 8.47 1f51A1 LEU 21 HA 0.11 0.02 0.47 -0.75 4.35 4.20 1f51A1 LEU 21 HB2 0.05 0.07 0.13 -0.04 1.64 1.86 1f51A1 LEU 21 HB3 0.07 -0.02 0.05 -0.04 1.64 1.69 1f51A1 LEU 21 HG 0.07 0.16 0.11 -0.04 1.64 1.95 1f51A1 LEU 21 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1f51A1 LEU 21 HD23 0.11 -0.01 -0.02 -0.04 0.89 0.94 1f51A1 ILE 22 H 0.05 0.52 -0.17 -0.55 8.25 8.10 1f51A1 ILE 22 HA 0.01 0.01 0.34 -0.75 4.18 3.79 1f51A1 ILE 22 HB 0.04 0.11 0.11 -0.04 1.89 2.10 1f51A1 ILE 22 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 1f51A1 ILE 22 HG13 0.02 0.02 0.10 -0.04 1.21 1.31 1f51A1 ILE 22 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1f51A1 ILE 22 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1f51A1 HIS 23 H 0.13 0.32 -0.48 -0.55 8.41 7.84 1f51A1 HIS 23 HA -0.09 0.03 0.48 -0.75 4.63 4.30 1f51A1 HIS 23 HB2 -0.01 0.03 0.15 -0.04 3.26 3.38 1f51A1 HIS 23 HB3 0.03 0.14 0.24 -0.04 3.20 3.56 1f51A1 HIS 23 HD2 0.13 0.01 -0.10 -0.04 6.97 6.96 1f51A1 HIS 23 HE1 -0.00 -0.00 0.02 -0.04 7.75 7.72 1f51A1 LEU 24 H 0.08 0.50 -0.02 -0.55 8.37 8.38 1f51A1 LEU 24 HA -0.21 0.08 0.60 -0.75 4.35 4.07 1f51A1 LEU 24 HB2 0.11 0.05 0.16 -0.04 1.64 1.92 1f51A1 LEU 24 HB3 0.13 -0.03 0.08 -0.04 1.64 1.79 1f51A1 LEU 24 HG 0.25 0.26 0.11 -0.04 1.64 2.23 1f51A1 LEU 24 HD13 0.35 -0.03 -0.04 -0.04 0.93 1.18 1f51A1 LEU 24 HD23 0.34 -0.00 0.01 -0.04 0.89 1.20 1f51A1 LEU 25 H -0.06 0.68 -0.07 -0.55 8.37 8.37 1f51A1 LEU 25 HA -0.06 -0.00 0.45 -0.75 4.35 3.98 1f51A1 LEU 25 HB2 -0.03 0.16 0.09 -0.04 1.64 1.82 1f51A1 LEU 25 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.59 1f51A1 LEU 25 HG 0.03 0.06 0.07 -0.04 1.64 1.77 1f51A1 LEU 25 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 1f51A1 LEU 25 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 1f51A1 GLY 26 H -0.25 0.26 -0.71 -0.55 8.43 7.18 1f51A1 GLY 26 HA2 -0.15 0.03 0.54 -0.51 4.01 3.92 1f51A1 GLY 26 HA3 -0.28 0.12 0.30 -0.51 4.01 3.64 1f51A1 HIS 27 H -0.58 0.32 -0.16 -0.55 8.41 7.44 1f51A1 HIS 27 HA -0.46 0.05 0.54 -0.75 4.63 4.00 1f51A1 HIS 27 HB2 -1.83 0.16 0.31 -0.04 3.26 1.86 1f51A1 HIS 27 HB3 -2.82 -0.02 0.05 -0.04 3.20 0.37 1f51A1 HIS 27 HD2 -0.70 -0.01 0.09 -0.04 6.97 6.30 1f51A1 HIS 27 HE1 -0.03 -0.00 0.07 -0.04 7.75 7.74 1f51A1 SER 28 H -0.65 0.54 0.02 -0.55 8.46 7.83 1f51A1 SER 28 HA 0.26 0.01 0.37 -0.75 4.49 4.38 1f51A1 SER 28 HB2 0.13 0.05 0.13 -0.04 3.95 4.22 1f51A1 SER 28 HB3 0.03 0.10 0.13 -0.04 3.93 4.15 1f51A1 ARG 29 H -0.04 0.37 -0.54 -0.55 8.46 7.69 1f51A1 ARG 29 HA 0.19 -0.04 0.36 -0.75 4.34 4.11 1f51A1 ARG 29 HB2 0.01 0.12 0.18 -0.04 1.90 2.17 1f51A1 ARG 29 HB3 -0.02 0.22 0.20 -0.04 1.80 2.15 1f51A1 ARG 29 HG2 0.05 -0.02 -0.11 -0.04 1.67 1.55 1f51A1 ARG 29 HG3 0.06 -0.08 0.05 -0.04 1.67 1.66 1f51A1 ARG 29 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 1f51A1 ARG 29 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.18 1f51A1 HIS 30 H 0.06 0.49 -0.11 -0.55 8.41 8.29 1f51A1 HIS 30 HA 0.01 -0.03 0.40 -0.75 4.63 4.26 1f51A1 HIS 30 HB2 -0.08 0.07 0.20 -0.04 3.26 3.41 1f51A1 HIS 30 HB3 -0.02 0.12 0.17 -0.04 3.20 3.42 1f51A1 HIS 30 HD2 0.04 0.04 -0.04 -0.04 6.97 6.96 1f51A1 HIS 30 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 1f51A1 ASP 31 H 0.09 0.56 -0.13 -0.55 8.40 8.36 1f51A1 ASP 31 HA -0.10 -0.00 0.41 -0.75 4.63 4.18 1f51A1 ASP 31 HB2 -0.07 0.19 0.17 -0.04 2.71 2.96 1f51A1 ASP 31 HB3 -0.23 -0.07 0.02 -0.04 2.70 2.38 1f51A1 TRP 32 H 0.13 0.54 -0.18 -0.55 7.97 7.91 1f51A1 TRP 32 HA 0.00 0.00 0.55 -0.75 4.62 4.42 1f51A1 TRP 32 HB2 0.01 0.19 0.18 -0.04 3.23 3.57 1f51A1 TRP 32 HB3 -0.00 -0.06 0.02 -0.04 3.23 3.14 1f51A1 TRP 32 HD1 0.05 0.12 -0.08 -0.04 7.22 7.26 1f51A1 TRP 32 HE1 0.08 -0.01 -0.01 -0.04 10.20 10.21 1f51A1 TRP 32 HE3 -0.00 -0.06 0.07 -0.04 7.59 7.56 1f51A1 TRP 32 HZ2 0.04 -0.00 -0.00 -0.04 7.44 7.43 1f51A1 TRP 32 HZ3 -0.00 -0.03 -0.00 -0.04 7.13 7.06 1f51A1 TRP 32 HH2 0.01 0.00 -0.02 -0.04 7.19 7.14 1f51A1 MET 33 H 0.11 0.59 -0.02 -0.55 8.47 8.60 1f51A1 MET 33 HA 0.08 -0.01 0.49 -0.75 4.52 4.32 1f51A1 MET 33 HB2 -0.03 0.16 0.22 -0.04 2.15 2.46 1f51A1 MET 33 HB3 0.02 -0.06 0.04 -0.04 2.03 1.99 1f51A1 MET 33 HG2 0.10 0.24 0.08 -0.04 2.63 3.01 1f51A1 MET 33 HG3 0.09 -0.03 -0.02 -0.04 2.56 2.55 1f51A1 MET 33 HE3 0.08 -0.01 -0.08 -0.04 2.10 2.05 1f51A1 ASN 34 H -0.17 0.67 -0.11 -0.55 8.53 8.38 1f51A1 ASN 34 HA -0.12 0.02 0.40 -0.75 4.76 4.31 1f51A1 ASN 34 HB2 -0.18 0.21 0.19 -0.04 2.88 3.06 1f51A1 ASN 34 HB3 -0.11 -0.06 -0.02 -0.04 2.79 2.55 1f51A1 ASN 34 HD21 -0.17 -0.02 -0.03 -0.04 7.03 6.77 1f51A1 ASN 34 HD22 -0.16 0.01 -0.02 -0.04 7.74 7.52 1f51A1 LYS 35 H -0.06 0.42 -0.29 -0.55 8.42 7.93 1f51A1 LYS 35 HA -0.04 -0.00 0.47 -0.75 4.32 3.99 1f51A1 LYS 35 HB2 0.12 0.18 0.23 -0.04 1.87 2.37 1f51A1 LYS 35 HB3 0.06 -0.09 0.05 -0.04 1.79 1.77 1f51A1 LYS 35 HG2 -0.17 -0.08 0.05 -0.04 1.46 1.22 1f51A1 LYS 35 HG3 -0.26 0.41 0.19 -0.04 1.46 1.76 1f51A1 LYS 35 HD2 -1.33 -0.01 -0.02 -0.04 1.69 0.30 1f51A1 LYS 35 HD3 -0.41 -0.07 0.02 -0.04 1.68 1.18 1f51A1 LYS 35 HE2 -0.29 -0.04 -0.00 -0.04 2.99 2.61 1f51A1 LYS 35 HE3 -0.43 0.06 -0.01 -0.04 2.99 2.57 1f51A1 LEU 36 H 0.09 0.65 -0.04 -0.55 8.37 8.53 1f51A1 LEU 36 HA 0.06 -0.01 0.53 -0.75 4.35 4.17 1f51A1 LEU 36 HB2 0.06 0.14 0.20 -0.04 1.64 2.00 1f51A1 LEU 36 HB3 0.03 -0.06 0.08 -0.04 1.64 1.65 1f51A1 LEU 36 HG 0.15 0.13 0.05 -0.04 1.64 1.93 1f51A1 LEU 36 HD13 0.03 -0.01 0.00 -0.04 0.93 0.92 1f51A1 LEU 36 HD23 0.05 -0.02 0.04 -0.04 0.89 0.91 1f51A1 GLN 37 H -0.00 0.36 -0.67 -0.55 8.47 7.62 1f51A1 GLN 37 HA -0.00 0.01 0.49 -0.75 4.36 4.10 1f51A1 GLN 37 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 1f51A1 GLN 37 HB3 -0.03 0.42 0.26 -0.04 2.02 2.62 1f51A1 GLN 37 HG2 -0.02 -0.01 -0.00 -0.04 2.40 2.33 1f51A1 GLN 37 HG3 -0.02 -0.07 -0.11 -0.04 2.39 2.15 1f51A1 GLN 37 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 1f51A1 GLN 37 HE22 -0.01 -0.07 0.07 -0.04 7.69 7.65 1f51A1 LEU 38 H -0.02 0.37 -0.06 -0.55 8.37 8.12 1f51A1 LEU 38 HA -0.02 0.05 0.55 -0.75 4.35 4.17 1f51A1 LEU 38 HB2 -0.02 0.12 0.19 -0.04 1.64 1.89 1f51A1 LEU 38 HB3 -0.02 -0.08 0.02 -0.04 1.64 1.52 1f51A1 LEU 38 HG -0.04 0.12 0.03 -0.04 1.64 1.72 1f51A1 LEU 38 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 1f51A1 LEU 38 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1f51A1 ILE 39 H 0.00 0.48 -0.20 -0.55 8.25 7.98 1f51A1 ILE 39 HA -0.02 0.01 0.48 -0.75 4.18 3.90 1f51A1 ILE 39 HB 0.01 0.06 0.22 -0.04 1.89 2.14 1f51A1 ILE 39 HG12 -0.00 -0.08 0.03 -0.04 1.49 1.40 1f51A1 ILE 39 HG13 0.03 0.29 0.07 -0.04 1.21 1.56 1f51A1 ILE 39 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1f51A1 ILE 39 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.85 1f51A1 LYS 40 H -0.00 0.71 0.01 -0.55 8.42 8.58 1f51A1 LYS 40 HA -0.01 0.03 0.45 -0.75 4.32 4.03 1f51A1 LYS 40 HB2 -0.00 -0.03 0.07 -0.04 1.87 1.86 1f51A1 LYS 40 HB3 -0.00 0.00 0.13 -0.04 1.79 1.88 1f51A1 LYS 40 HG2 -0.00 0.23 0.25 -0.04 1.46 1.89 1f51A1 LYS 40 HG3 -0.01 -0.02 -0.12 -0.04 1.46 1.27 1f51A1 LYS 40 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1f51A1 LYS 40 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.59 1f51A1 LYS 40 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1f51A1 LYS 40 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 1f51A1 GLY 41 H -0.02 0.38 -0.45 -0.55 8.43 7.80 1f51A1 GLY 41 HA2 -0.02 0.04 0.42 -0.51 4.01 3.93 1f51A1 GLY 41 HA3 -0.02 0.15 0.33 -0.51 4.01 3.96 1f51A1 ASN 42 H -0.04 0.48 -0.14 -0.55 8.53 8.29 1f51A1 ASN 42 HA -0.07 0.04 0.49 -0.75 4.76 4.47 1f51A1 ASN 42 HB2 -0.05 0.12 0.12 -0.04 2.88 3.03 1f51A1 ASN 42 HB3 -0.07 -0.07 0.07 -0.04 2.79 2.68 1f51A1 ASN 42 HD21 -0.03 0.02 0.01 -0.04 7.03 6.99 1f51A1 ASN 42 HD22 -0.03 -0.08 0.04 -0.04 7.74 7.63 1f51A1 LEU 43 H -0.06 0.45 -0.30 -0.55 8.37 7.91 1f51A1 LEU 43 HA -0.16 -0.07 0.30 -0.75 4.35 3.67 1f51A1 LEU 43 HB2 -0.03 0.38 0.28 -0.04 1.64 2.23 1f51A1 LEU 43 HB3 -0.02 0.08 0.02 -0.04 1.64 1.69 1f51A1 LEU 43 HG 0.00 -0.03 -0.05 -0.04 1.64 1.52 1f51A1 LEU 43 HD13 0.06 -0.01 -0.00 -0.04 0.93 0.94 1f51A1 LEU 43 HD23 0.04 -0.02 0.02 -0.04 0.89 0.88 1f51A1 SER 44 H -0.06 0.33 -0.68 -0.55 8.46 7.50 1f51A1 SER 44 HA -0.03 0.08 0.64 -0.75 4.49 4.43 1f51A1 SER 44 HB2 -0.03 0.15 0.18 -0.04 3.95 4.20 1f51A1 SER 44 HB3 -0.02 -0.07 0.05 -0.04 3.93 3.85 1f51A1 LEU 45 H -0.07 0.36 0.05 -0.55 8.37 8.16 1f51A1 LEU 45 HA -0.04 0.08 0.48 -0.75 4.35 4.11 1f51A1 LEU 45 HB2 -0.07 -0.05 0.15 -0.04 1.64 1.63 1f51A1 LEU 45 HB3 -0.04 -0.03 0.19 -0.04 1.64 1.71 1f51A1 LEU 45 HG -0.04 0.20 0.12 -0.04 1.64 1.88 1f51A1 LEU 45 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1f51A1 LEU 45 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 1f51A1 GLN 46 H -0.18 0.16 -1.42 -0.55 8.47 6.49 1f51A1 GLN 46 HA -0.73 0.05 0.19 -0.75 4.36 3.11 1f51A1 GLN 46 HB2 -0.03 0.07 -0.09 -0.04 2.15 2.07 1f51A1 GLN 46 HB3 0.09 -0.10 0.19 -0.04 2.02 2.15 1f51A1 GLN 46 HG2 0.03 0.07 0.06 -0.04 2.40 2.51 1f51A1 GLN 46 HG3 -0.02 0.18 -0.07 -0.04 2.39 2.44 1f51A1 GLN 46 HE21 0.10 -0.05 0.03 -0.04 6.97 7.01 1f51A1 GLN 46 HE22 0.19 0.03 0.05 -0.04 7.69 7.91 1f51A1 LYS 47 H -0.29 0.47 -0.35 -0.55 8.42 7.71 1f51A1 LYS 47 HA -0.07 0.16 0.78 -0.75 4.32 4.44 1f51A1 LYS 47 HB2 -0.09 -0.03 0.18 -0.04 1.87 1.89 1f51A1 LYS 47 HB3 -0.04 -0.13 0.14 -0.04 1.79 1.72 1f51A1 LYS 47 HG2 -0.04 0.01 0.00 -0.04 1.46 1.40 1f51A1 LYS 47 HG3 -0.08 0.29 -0.17 -0.04 1.46 1.46 1f51A1 LYS 47 HD2 -0.05 0.03 0.02 -0.04 1.69 1.66 1f51A1 LYS 47 HD3 -0.04 -0.10 0.04 -0.04 1.68 1.54 1f51A1 LYS 47 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.91 1f51A1 LYS 47 HE3 -0.03 0.06 0.02 -0.04 2.99 3.00 1f51A1 TYR 48 H -0.01 0.37 -0.17 -0.55 8.29 7.93 1f51A1 TYR 48 HA 0.12 0.10 0.40 -0.75 4.56 4.43 1f51A1 TYR 48 HB2 0.10 0.03 0.03 -0.04 3.06 3.18 1f51A1 TYR 48 HB3 0.27 0.01 0.06 -0.04 2.98 3.29 1f51A1 TYR 48 HD2 0.07 0.00 0.00 -0.04 7.15 7.18 1f51A1 TYR 48 HE2 0.03 0.06 0.04 -0.04 6.85 6.93 1f51A1 ASP 49 H 0.13 0.14 -0.23 -0.55 8.40 7.90 1f51A1 ASP 49 HA 0.17 0.15 0.55 -0.75 4.63 4.75 1f51A1 ASP 49 HB2 0.06 0.01 0.05 -0.04 2.71 2.78 1f51A1 ASP 49 HB3 0.04 0.04 0.03 -0.04 2.70 2.78 1f51A1 ARG 50 H 0.07 0.24 -0.31 -0.55 8.46 7.90 1f51A1 ARG 50 HA 0.04 0.12 0.57 -0.75 4.34 4.32 1f51A1 ARG 50 HB2 0.00 0.06 0.14 -0.04 1.90 2.06 1f51A1 ARG 50 HB3 -0.00 0.05 -0.04 -0.04 1.80 1.77 1f51A1 ARG 50 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 1f51A1 ARG 50 HG3 -0.01 0.04 0.02 -0.04 1.67 1.68 1f51A1 ARG 50 HD2 -0.01 0.03 -0.00 -0.04 3.22 3.20 1f51A1 ARG 50 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.18 1f51A1 VAL 51 H 0.04 0.38 -0.02 -0.55 8.24 8.09 1f51A1 VAL 51 HA -0.02 0.04 0.34 -0.75 4.13 3.74 1f51A1 VAL 51 HB 0.02 0.07 0.11 -0.04 2.12 2.28 1f51A1 VAL 51 HG13 -0.12 -0.00 -0.06 -0.04 0.97 0.74 1f51A1 VAL 51 HG23 -0.05 0.08 0.01 -0.04 0.95 0.95 1f51A1 PHE 52 H 0.30 0.38 -0.33 -0.55 8.34 8.13 1f51A1 PHE 52 HA 0.03 0.02 0.36 -0.75 4.62 4.28 1f51A1 PHE 52 HB2 0.03 0.05 0.08 -0.04 3.15 3.27 1f51A1 PHE 52 HB3 0.02 -0.01 -0.05 -0.04 3.06 2.99 1f51A1 PHE 52 HD2 0.06 0.36 0.09 -0.04 7.28 7.75 1f51A1 PHE 52 HE2 0.05 -0.02 -0.01 -0.04 7.38 7.36 1f51A1 PHE 52 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.28 1f51A1 GLU 53 H 0.16 0.24 -0.43 -0.55 8.60 8.02 1f51A1 GLU 53 HA 0.07 -0.03 0.36 -0.75 4.29 3.94 1f51A1 GLU 53 HB2 0.06 0.03 0.42 -0.04 2.09 2.56 1f51A1 GLU 53 HB3 0.03 -0.04 0.06 -0.04 1.99 1.99 1f51A1 GLU 53 HG2 0.02 -0.05 0.05 -0.04 2.34 2.33 1f51A1 GLU 53 HG3 0.04 0.03 0.09 -0.04 2.34 2.46 1f51A1 MET 54 H 0.03 0.82 -0.01 -0.55 8.47 8.76 1f51A1 MET 54 HA -0.00 -0.02 0.39 -0.75 4.52 4.13 1f51A1 MET 54 HB2 -0.00 0.04 0.13 -0.04 2.15 2.27 1f51A1 MET 54 HB3 -0.01 -0.04 0.01 -0.04 2.03 1.94 1f51A1 MET 54 HG2 -0.01 -0.06 -0.01 -0.04 2.63 2.51 1f51A1 MET 54 HG3 0.00 0.26 -0.21 -0.04 2.56 2.57 1f51A1 MET 54 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.01 1f51A1 ILE 55 H -0.00 0.66 0.02 -0.55 8.25 8.38 1f51A1 ILE 55 HA 0.03 -0.04 0.37 -0.75 4.18 3.78 1f51A1 ILE 55 HB -0.03 0.19 0.17 -0.04 1.89 2.18 1f51A1 ILE 55 HG12 -0.01 -0.06 0.06 -0.04 1.49 1.44 1f51A1 ILE 55 HG13 -0.06 0.11 0.10 -0.04 1.21 1.32 1f51A1 ILE 55 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.71 1f51A1 ILE 55 HD13 -0.20 -0.02 -0.04 -0.04 0.88 0.58 1f51A1 GLU 56 H 0.04 0.53 -0.39 -0.55 8.60 8.24 1f51A1 GLU 56 HA 0.04 -0.02 0.48 -0.75 4.29 4.03 1f51A1 GLU 56 HB2 0.06 0.02 0.10 -0.04 2.09 2.23 1f51A1 GLU 56 HB3 0.04 0.20 0.17 -0.04 1.99 2.35 1f51A1 GLU 56 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 1f51A1 GLU 56 HG3 0.02 -0.02 -0.14 -0.04 2.34 2.15 1f51A1 GLU 57 H 0.01 0.52 0.09 -0.55 8.60 8.68 1f51A1 GLU 57 HA -0.00 -0.02 0.41 -0.75 4.29 3.93 1f51A1 GLU 57 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 1f51A1 GLU 57 HB3 -0.03 -0.07 0.07 -0.04 1.99 1.93 1f51A1 GLU 57 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 1f51A1 GLU 57 HG3 0.00 0.30 0.12 -0.04 2.34 2.72 1f51A1 MET 58 H 0.02 0.62 -0.26 -0.55 8.47 8.31 1f51A1 MET 58 HA -0.02 -0.01 0.47 -0.75 4.52 4.21 1f51A1 MET 58 HB2 0.10 0.30 0.20 -0.04 2.15 2.71 1f51A1 MET 58 HB3 0.16 -0.07 0.05 -0.04 2.03 2.13 1f51A1 MET 58 HG2 -0.02 -0.05 -0.04 -0.04 2.63 2.47 1f51A1 MET 58 HG3 0.03 0.10 -0.33 -0.04 2.56 2.31 1f51A1 MET 58 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.02 1f51A1 VAL 59 H 0.05 0.54 -0.05 -0.55 8.24 8.23 1f51A1 VAL 59 HA 0.08 -0.01 0.45 -0.75 4.13 3.89 1f51A1 VAL 59 HB 0.03 0.14 0.17 -0.04 2.12 2.42 1f51A1 VAL 59 HG13 0.02 -0.02 0.03 -0.04 0.97 0.95 1f51A1 VAL 59 HG23 0.05 0.06 0.07 -0.04 0.95 1.09 1f51A1 ILE 60 H 0.01 0.40 -0.48 -0.55 8.25 7.63 1f51A1 ILE 60 HA -0.06 0.12 0.80 -0.75 4.18 4.28 1f51A1 ILE 60 HB 0.00 0.13 0.16 -0.04 1.89 2.15 1f51A1 ILE 60 HG12 -0.03 -0.04 0.01 -0.04 1.49 1.38 1f51A1 ILE 60 HG13 -0.01 -0.00 -0.13 -0.04 1.21 1.03 1f51A1 ILE 60 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1f51A1 ILE 60 HD13 0.00 0.00 -0.09 -0.04 0.88 0.75 1f51A1 ASP 61 H -0.00 0.48 0.05 -0.55 8.40 8.38 1f51A1 ASP 61 HA -0.01 0.07 0.57 -0.75 4.63 4.51 1f51A1 ASP 61 HB2 -0.05 0.12 0.28 -0.04 2.71 3.02 1f51A1 ASP 61 HB3 -0.10 -0.03 0.07 -0.04 2.70 2.60 1f51A1 ALA 62 H 0.05 0.63 0.03 -0.55 8.40 8.56 1f51A1 ALA 62 HA 0.11 0.01 0.39 -0.75 4.34 4.10 1f51A1 ALA 62 HB3 0.16 0.03 0.09 -0.04 1.41 1.64 1f51A1 LYS 63 H -0.01 0.14 -0.79 -0.55 8.42 7.21 1f51A1 LYS 63 HA -0.01 0.01 0.43 -0.75 4.32 4.00 1f51A1 LYS 63 HB2 -0.08 0.33 0.39 -0.04 1.87 2.47 1f51A1 LYS 63 HB3 -0.25 0.01 0.06 -0.04 1.79 1.57 1f51A1 LYS 63 HG2 -0.09 -0.06 0.09 -0.04 1.46 1.36 1f51A1 LYS 63 HG3 -0.03 -0.05 0.10 -0.04 1.46 1.44 1f51A1 LYS 63 HD2 -0.02 0.11 0.07 -0.04 1.69 1.80 1f51A1 LYS 63 HD3 -0.07 -0.03 0.05 -0.04 1.68 1.58 1f51A1 LYS 63 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.91 1f51A1 LYS 63 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 1f51A1 HIS 64 H 0.00 0.41 -0.31 -0.55 8.41 7.97 1f51A1 HIS 64 HA 0.05 0.04 0.68 -0.75 4.63 4.65 1f51A1 HIS 64 HB2 -0.10 0.16 0.30 -0.04 3.26 3.58 1f51A1 HIS 64 HB3 0.01 -0.07 0.04 -0.04 3.20 3.15 1f51A1 HIS 64 HD2 -0.07 0.06 0.04 -0.04 6.97 6.95 1f51A1 HIS 64 HE1 0.01 0.17 0.04 -0.04 7.75 7.93 1f51A1 GLU 65 H 0.12 0.65 0.08 -0.55 8.60 8.90 1f51A1 GLU 65 HA 0.40 -0.02 0.36 -0.75 4.29 4.28 1f51A1 GLU 65 HB2 0.16 0.03 0.11 -0.04 2.09 2.35 1f51A1 GLU 65 HB3 0.14 0.09 0.18 -0.04 1.99 2.36 1f51A1 GLU 65 HG2 0.15 0.00 -0.22 -0.04 2.34 2.24 1f51A1 GLU 65 HG3 0.20 -0.04 0.00 -0.04 2.34 2.46 1f51A1 SER 66 H 0.11 0.53 -0.31 -0.55 8.46 8.24 1f51A1 SER 66 HA 0.09 -0.02 0.26 -0.75 4.49 4.07 1f51A1 SER 66 HB2 0.06 0.07 0.11 -0.04 3.95 4.15 1f51A1 SER 66 HB3 0.05 0.11 0.13 -0.04 3.93 4.17 1f51A1 LYS 67 H 0.08 0.41 -0.06 -0.55 8.42 8.29 1f51A1 LYS 67 HA 0.06 -0.03 0.33 -0.75 4.32 3.93 1f51A1 LYS 67 HB2 0.17 0.01 0.16 -0.04 1.87 2.16 1f51A1 LYS 67 HB3 0.09 -0.04 0.03 -0.04 1.79 1.84 1f51A1 LYS 67 HG2 0.03 -0.09 0.15 -0.04 1.46 1.51 1f51A1 LYS 67 HG3 0.04 0.54 0.40 -0.04 1.46 2.39 1f51A1 LYS 67 HD2 -0.06 -0.03 0.05 -0.04 1.69 1.61 1f51A1 LYS 67 HD3 0.21 -0.09 0.13 -0.04 1.68 1.88 1f51A1 LYS 67 HE2 0.10 -0.05 -0.02 -0.04 2.99 2.98 1f51A1 LYS 67 HE3 0.04 -0.10 0.04 -0.04 2.99 2.94 1f51A1 LEU 68 H 0.17 0.71 -0.16 -0.55 8.37 8.54 1f51A1 LEU 68 HA 0.05 -0.06 0.39 -0.75 4.35 3.98 1f51A1 LEU 68 HB2 0.19 -0.02 0.02 -0.04 1.64 1.80 1f51A1 LEU 68 HB3 0.14 0.21 0.09 -0.04 1.64 2.05 1f51A1 LEU 68 HG -0.09 -0.09 -0.10 -0.04 1.64 1.33 1f51A1 LEU 68 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.70 1f51A1 LEU 68 HD23 -0.37 0.01 -0.06 -0.04 0.89 0.43 1f51A1 SER 69 H 0.09 0.76 -0.14 -0.55 8.46 8.63 1f51A1 SER 69 HA 0.05 -0.09 0.50 -0.75 4.49 4.19 1f51A1 SER 69 HB2 0.07 0.17 0.12 -0.04 3.95 4.28 1f51A1 SER 69 HB3 0.07 -0.13 0.14 -0.04 3.93 3.97 1f51A1 ASN 70 H 0.05 0.64 -0.58 -0.55 8.53 8.09 1f51A1 ASN 70 HA 0.04 0.09 0.94 -0.75 4.76 5.08 1f51A1 ASN 70 HB2 0.04 0.13 0.12 -0.04 2.88 3.13 1f51A1 ASN 70 HB3 0.03 -0.08 0.21 -0.04 2.79 2.91 1f51A1 ASN 70 HD21 0.04 -0.05 -0.18 -0.04 7.03 6.80 1f51A1 ASN 70 HD22 0.04 -0.03 -0.23 -0.04 7.74 7.48 1f51A1 LEU 71 H 0.03 0.27 -0.06 -0.55 8.37 8.06 1f51A1 LEU 71 HA 0.03 0.50 1.02 -0.75 4.35 5.15 1f51A1 LEU 71 HB2 0.01 -0.06 0.07 -0.04 1.64 1.62 1f51A1 LEU 71 HB3 0.01 -0.09 0.18 -0.04 1.64 1.69 1f51A1 LEU 71 HG 0.03 0.14 0.07 -0.04 1.64 1.84 1f51A1 LEU 71 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1f51A1 LEU 71 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 1f51A1 LYS 72 H 0.03 0.18 -0.27 -0.55 8.42 7.81 1f51A1 LYS 72 HA 0.04 0.08 0.25 -0.75 4.32 3.94 1f51A1 LYS 72 HB2 0.03 0.02 -0.39 -0.04 1.87 1.50 1f51A1 LYS 72 HB3 0.04 -0.10 0.28 -0.04 1.79 1.97 1f51A1 LYS 72 HG2 0.03 -0.01 0.07 -0.04 1.46 1.51 1f51A1 LYS 72 HG3 0.03 0.05 0.03 -0.04 1.46 1.54 1f51A1 LYS 72 HD2 0.03 -0.05 0.00 -0.04 1.69 1.63 1f51A1 LYS 72 HD3 0.03 0.03 0.00 -0.04 1.68 1.69 1f51A1 LYS 72 HE2 0.03 -0.00 -0.17 -0.04 2.99 2.81 1f51A1 LYS 72 HE3 0.03 0.01 -0.06 -0.04 2.99 2.93 1f51A1 THR 73 H 0.03 0.12 -0.42 -0.55 8.28 7.47 1f51A1 THR 73 HA 0.06 0.12 0.78 -0.75 4.39 4.60 1f51A1 THR 73 HB 0.03 0.14 -0.28 -0.04 4.32 4.17 1f51A1 THR 73 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.12 1f51A1 PRO 74 HA 0.04 0.12 0.47 -0.51 4.44 4.57 1f51A1 PRO 74 HB2 0.01 0.03 0.01 -0.04 2.28 2.28 1f51A1 PRO 74 HB3 -0.00 0.10 0.04 -0.04 2.02 2.12 1f51A1 PRO 74 HG2 0.07 0.11 -0.01 -0.04 2.03 2.16 1f51A1 PRO 74 HG3 0.05 0.07 -0.05 -0.04 2.03 2.06 1f51A1 PRO 74 HD2 0.16 0.10 0.10 -0.04 3.68 4.00 1f51A1 PRO 74 HD3 0.07 0.21 -0.88 -0.04 3.65 3.00 1f51A1 HIS 75 H 0.35 0.13 -0.09 -0.55 8.41 8.25 1f51A1 HIS 75 HA 0.06 0.17 0.48 -0.75 4.63 4.58 1f51A1 HIS 75 HB2 0.01 -0.06 -0.04 -0.04 3.26 3.13 1f51A1 HIS 75 HB3 0.03 0.08 -0.02 -0.04 3.20 3.25 1f51A1 HIS 75 HD2 -0.01 0.05 -0.03 -0.04 6.97 6.93 1f51A1 HIS 75 HE1 -0.01 0.04 -0.01 -0.04 7.75 7.73 1f51A1 LEU 76 H 0.04 0.08 -0.30 -0.55 8.37 7.64 1f51A1 LEU 76 HA -0.11 0.13 0.50 -0.75 4.35 4.12 1f51A1 LEU 76 HB2 -0.12 -0.03 0.05 -0.04 1.64 1.50 1f51A1 LEU 76 HB3 -0.15 0.09 0.07 -0.04 1.64 1.62 1f51A1 LEU 76 HG -0.79 0.03 -0.28 -0.04 1.64 0.56 1f51A1 LEU 76 HD13 -0.63 -0.01 -0.10 -0.04 0.93 0.15 1f51A1 LEU 76 HD23 -0.23 0.01 -0.08 -0.04 0.89 0.55 1f51A1 ALA 77 H -0.06 0.37 -0.05 -0.55 8.40 8.11 1f51A1 ALA 77 HA -0.21 0.05 0.38 -0.75 4.34 3.80 1f51A1 ALA 77 HB3 -0.01 0.06 0.03 -0.04 1.41 1.45 1f51A1 PHE 78 H 0.14 0.54 -0.23 -0.55 8.34 8.24 1f51A1 PHE 78 HA 0.01 0.04 0.33 -0.75 4.62 4.24 1f51A1 PHE 78 HB2 -0.02 0.00 0.08 -0.04 3.15 3.17 1f51A1 PHE 78 HB3 -0.03 0.05 0.08 -0.04 3.06 3.12 1f51A1 PHE 78 HD2 0.04 0.02 -0.17 -0.04 7.28 7.13 1f51A1 PHE 78 HE2 0.09 0.00 -0.07 -0.04 7.38 7.36 1f51A1 PHE 78 HZ 0.10 0.01 -0.05 -0.04 7.32 7.34 1f51A1 ASP 79 H 0.11 0.24 -0.50 -0.55 8.40 7.70 1f51A1 ASP 79 HA 0.06 0.06 0.45 -0.75 4.63 4.45 1f51A1 ASP 79 HB2 0.13 0.08 0.16 -0.04 2.71 3.04 1f51A1 ASP 79 HB3 0.31 -0.03 -0.04 -0.04 2.70 2.90 1f51A1 PHE 80 H 0.05 0.52 -0.06 -0.55 8.34 8.30 1f51A1 PHE 80 HA -0.20 0.05 0.50 -0.75 4.62 4.22 1f51A1 PHE 80 HB2 -0.50 0.09 0.13 -0.04 3.15 2.83 1f51A1 PHE 80 HB3 -0.96 -0.03 -0.03 -0.04 3.06 2.00 1f51A1 PHE 80 HD2 -0.34 -0.06 -0.16 -0.04 7.28 6.68 1f51A1 PHE 80 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.26 1f51A1 PHE 80 HZ -0.14 -0.02 -0.11 -0.04 7.32 7.01 1f51A1 LEU 81 H -0.15 0.62 -0.09 -0.55 8.37 8.21 1f51A1 LEU 81 HA -0.22 0.05 0.40 -0.75 4.35 3.81 1f51A1 LEU 81 HB2 -0.18 0.06 0.02 -0.04 1.64 1.50 1f51A1 LEU 81 HB3 -0.14 -0.04 0.06 -0.04 1.64 1.48 1f51A1 LEU 81 HG -0.05 -0.03 0.03 -0.04 1.64 1.54 1f51A1 LEU 81 HD13 0.04 0.01 -0.21 -0.04 0.93 0.72 1f51A1 LEU 81 HD23 0.11 -0.01 0.00 -0.04 0.89 0.95 1f51A1 THR 82 H -0.36 0.20 -0.63 -0.55 8.28 6.94 1f51A1 THR 82 HA -0.95 0.19 1.01 -0.75 4.39 3.89 1f51A1 THR 82 HB -0.06 -0.06 0.06 -0.04 4.32 4.22 1f51A1 THR 82 HG23 -0.55 -0.00 -0.10 -0.04 1.22 0.52 1f51A1 PHE 83 H -0.17 0.35 -0.02 -0.55 8.34 7.94 1f51A1 PHE 83 HA -0.20 0.01 0.36 -0.75 4.62 4.04 1f51A1 PHE 83 HB2 -0.39 0.17 0.19 -0.04 3.15 3.08 1f51A1 PHE 83 HB3 -0.40 0.01 0.16 -0.04 3.06 2.80 1f51A1 PHE 83 HD2 -0.75 -0.02 -0.13 -0.04 7.28 6.33 1f51A1 PHE 83 HE2 -0.89 0.13 -0.07 -0.04 7.38 6.50 1f51A1 PHE 83 HZ -0.50 -0.02 -0.08 -0.04 7.32 6.67 1f51A1 ASN 84 H -0.30 0.16 -0.20 -0.55 8.53 7.65 1f51A1 ASN 84 HA -0.10 0.20 0.75 -0.75 4.76 4.85 1f51A1 ASN 84 HB2 -0.26 0.02 0.07 -0.04 2.88 2.66 1f51A1 ASN 84 HB3 -0.03 0.02 0.15 -0.04 2.79 2.89 1f51A1 ASN 84 HD21 -0.09 0.30 0.24 -0.04 7.03 7.43 1f51A1 ASN 84 HD22 -0.13 0.01 0.10 -0.04 7.74 7.68 1f51A1 TRP 85 H -0.27 0.49 -0.31 -0.55 7.97 7.34 1f51A1 TRP 85 HA -0.27 0.09 0.64 -0.75 4.62 4.32 1f51A1 TRP 85 HB2 -0.36 0.15 0.15 -0.04 3.23 3.13 1f51A1 TRP 85 HB3 -1.31 -0.07 0.21 -0.04 3.23 2.01 1f51A1 TRP 85 HD1 -0.09 0.09 -0.19 -0.04 7.22 6.99 1f51A1 TRP 85 HE1 0.00 -0.02 -0.13 -0.04 10.20 10.02 1f51A1 TRP 85 HE3 -0.15 -0.04 0.12 -0.04 7.59 7.49 1f51A1 TRP 85 HZ2 0.03 -0.07 0.00 -0.04 7.44 7.36 1f51A1 TRP 85 HZ3 -0.03 -0.10 -0.01 -0.04 7.13 6.95 1f51A1 TRP 85 HH2 0.05 -0.09 0.04 -0.04 7.19 7.15 1f51A1 LYS 86 H -0.09 0.29 -0.44 -0.55 8.42 7.64 1f51A1 LYS 86 HA -0.06 0.10 0.81 -0.75 4.32 4.42 1f51A1 LYS 86 HB2 -0.20 0.10 -0.00 -0.04 1.87 1.73 1f51A1 LYS 86 HB3 -0.21 -0.07 0.03 -0.04 1.79 1.51 1f51A1 LYS 86 HG2 0.01 0.01 -0.19 -0.04 1.46 1.25 1f51A1 LYS 86 HG3 -0.04 0.15 -0.23 -0.04 1.46 1.30 1f51A1 LYS 86 HD2 -0.00 -0.00 -0.12 -0.04 1.69 1.53 1f51A1 LYS 86 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.52 1f51A1 LYS 86 HE2 -0.03 -0.01 -0.22 -0.04 2.99 2.69 1f51A1 LYS 86 HE3 0.08 -0.04 -0.10 -0.04 2.99 2.89 1f51A1 THR 87 H -0.19 0.09 0.09 -0.55 8.28 7.72 1f51A1 THR 87 HA -0.18 0.16 0.47 -0.75 4.39 4.08 1f51A1 THR 87 HB -0.24 0.04 0.17 -0.04 4.32 4.25 1f51A1 THR 87 HG23 -0.07 -0.00 0.04 -0.04 1.22 1.14 1f51A1 HIS 88 H -0.21 0.52 0.30 -0.55 8.41 8.48 1f51A1 HIS 88 HA -0.35 0.13 0.77 -0.75 4.63 4.42 1f51A1 HIS 88 HB2 -0.44 0.16 0.16 -0.04 3.26 3.10 1f51A1 HIS 88 HB3 -0.17 -0.15 0.16 -0.04 3.20 3.00 1f51A1 HIS 88 HD2 -0.14 -0.01 -0.00 -0.04 6.97 6.78 1f51A1 HIS 88 HE1 -0.64 -0.06 0.00 -0.04 7.75 7.00 1f51A1 TYR 89 H 0.18 0.12 0.13 -0.55 8.29 8.17 1f51A1 TYR 89 HA 0.07 0.27 0.99 -0.75 4.56 5.13 1f51A1 TYR 89 HB2 0.12 -0.03 0.11 -0.04 3.06 3.22 1f51A1 TYR 89 HB3 0.09 0.05 0.21 -0.04 2.98 3.29 1f51A1 TYR 89 HD2 0.06 0.03 0.04 -0.04 7.15 7.24 1f51A1 TYR 89 HE2 0.02 -0.01 0.00 -0.04 6.85 6.82 1f51A1 MET 90 H 0.16 0.26 -0.15 -0.55 8.47 8.20 1f51A1 MET 90 HA 0.11 0.22 0.56 -0.75 4.52 4.66 1f51A1 MET 90 HB2 0.09 -0.01 -0.22 -0.04 2.15 1.96 1f51A1 MET 90 HB3 0.26 0.09 -0.15 -0.04 2.03 2.19 1f51A1 MET 90 HG2 0.32 -0.11 -0.24 -0.04 2.63 2.56 1f51A1 MET 90 HG3 0.27 -0.00 -0.28 -0.04 2.56 2.50 1f51A1 MET 90 HE3 0.12 0.00 -0.14 -0.04 2.10 2.04 1f51A1 THR 91 H -0.01 0.55 0.38 -0.55 8.28 8.65 1f51A1 THR 91 HA 0.09 0.22 1.13 -0.75 4.39 5.08 1f51A1 THR 91 HB -0.01 0.03 0.03 -0.04 4.32 4.33 1f51A1 THR 91 HG23 0.04 0.02 -0.05 -0.04 1.22 1.18 1f51A1 LEU 92 H -0.08 0.15 0.17 -0.55 8.37 8.05 1f51A1 LEU 92 HA -0.46 0.36 0.93 -0.75 4.35 4.42 1f51A1 LEU 92 HB2 -1.16 0.01 -0.01 -0.04 1.64 0.44 1f51A1 LEU 92 HB3 -0.45 -0.03 0.14 -0.04 1.64 1.26 1f51A1 LEU 92 HG -0.34 -0.03 -0.29 -0.04 1.64 0.94 1f51A1 LEU 92 HD13 -0.60 0.02 -0.07 -0.04 0.93 0.23 1f51A1 LEU 92 HD23 -0.85 0.02 0.01 -0.04 0.89 0.02 1f51A1 GLU 93 H -0.33 0.61 0.43 -0.55 8.60 8.76 1f51A1 GLU 93 HA -0.19 0.12 0.80 -0.75 4.29 4.27 1f51A1 GLU 93 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 1f51A1 GLU 93 HB3 -0.06 -0.00 0.00 -0.04 1.99 1.88 1f51A1 GLU 93 HG2 0.11 0.01 -0.37 -0.04 2.34 2.05 1f51A1 GLU 93 HG3 0.35 -0.03 -0.08 -0.04 2.34 2.55 1f51A1 TYR 94 H -0.57 0.22 0.18 -0.55 8.29 7.58 1f51A1 TYR 94 HA -0.15 0.33 1.19 -0.75 4.56 5.18 1f51A1 TYR 94 HB2 0.07 0.04 0.06 -0.04 3.06 3.18 1f51A1 TYR 94 HB3 -0.30 -0.05 -0.04 -0.04 2.98 2.55 1f51A1 TYR 94 HD2 -0.08 -0.01 -0.24 -0.04 7.15 6.78 1f51A1 TYR 94 HE2 -0.01 0.07 -0.17 -0.04 6.85 6.70 1f51A1 GLU 95 H -0.00 0.57 0.44 -0.55 8.60 9.06 1f51A1 GLU 95 HA -0.59 0.14 0.74 -0.75 4.29 3.82 1f51A1 GLU 95 HB2 -0.90 0.02 0.00 -0.04 2.09 1.18 1f51A1 GLU 95 HB3 -0.65 0.10 -0.08 -0.04 1.99 1.32 1f51A1 GLU 95 HG2 -0.16 0.01 -0.17 -0.04 2.34 1.98 1f51A1 GLU 95 HG3 -0.14 -0.08 -0.09 -0.04 2.34 1.98 1f51A1 VAL 96 H -0.05 0.23 0.16 -0.55 8.24 8.02 1f51A1 VAL 96 HA 0.07 0.16 1.03 -0.75 4.13 4.64 1f51A1 VAL 96 HB 0.25 -0.01 0.17 -0.04 2.12 2.48 1f51A1 VAL 96 HG13 0.09 0.04 -0.23 -0.04 0.97 0.83 1f51A1 VAL 96 HG23 0.15 -0.02 -0.12 -0.04 0.95 0.92 1f51A1 LEU 97 H 0.07 0.42 0.07 -0.55 8.37 8.37 1f51A1 LEU 97 HA 0.08 0.12 0.76 -0.75 4.35 4.55 1f51A1 LEU 97 HB2 0.07 -0.09 0.07 -0.04 1.64 1.66 1f51A1 LEU 97 HB3 0.04 0.02 -0.01 -0.04 1.64 1.64 1f51A1 LEU 97 HG 0.01 -0.03 -0.26 -0.04 1.64 1.33 1f51A1 LEU 97 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.73 1f51A1 LEU 97 HD23 -0.00 0.03 -0.18 -0.04 0.89 0.70 1f51A1 GLY 98 H 0.06 0.18 0.15 -0.55 8.43 8.27 1f51A1 GLY 98 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 1f51A1 GLY 98 HA3 0.04 0.07 0.87 -0.51 4.01 4.48 1f51A1 GLU 99 H 0.02 0.09 0.07 -0.55 8.60 8.24 1f51A1 GLU 99 HA 0.03 0.09 0.53 -0.75 4.29 4.19 1f51A1 GLU 99 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 1f51A1 GLU 99 HB3 0.02 0.12 0.04 -0.04 1.99 2.13 1f51A1 GLU 99 HG2 0.02 0.01 0.07 -0.04 2.34 2.39 1f51A1 GLU 99 HG3 0.02 -0.05 0.03 -0.04 2.34 2.29 1f51A1 ILE 100 H 0.03 0.08 0.16 -0.55 8.25 7.96 1f51A1 ILE 100 HA 0.03 0.05 0.51 -0.75 4.18 4.02 1f51A1 ILE 100 HB 0.03 -0.08 0.20 -0.04 1.89 1.99 1f51A1 ILE 100 HG12 0.04 -0.03 0.07 -0.04 1.49 1.52 1f51A1 ILE 100 HG13 0.04 0.13 0.02 -0.04 1.21 1.35 1f51A1 ILE 100 HG23 0.03 0.04 -0.07 -0.04 0.93 0.89 1f51A1 ILE 100 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.80 1f51A1 LYS 101 H 0.02 0.15 0.24 -0.55 8.42 8.28 1f51A1 LYS 101 HA 0.02 0.17 0.81 -0.75 4.32 4.57 1f51A1 LYS 101 HB2 0.01 0.08 0.01 -0.04 1.87 1.92 1f51A1 LYS 101 HB3 0.01 -0.05 -0.06 -0.04 1.79 1.64 1f51A1 LYS 101 HG2 0.02 -0.09 0.08 -0.04 1.46 1.42 1f51A1 LYS 101 HG3 0.01 0.05 -0.01 -0.04 1.46 1.47 1f51A1 LYS 101 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 1f51A1 LYS 101 HD3 0.00 0.15 0.04 -0.04 1.68 1.83 1f51A1 LYS 101 HE2 -0.03 -0.09 -0.00 -0.04 2.99 2.83 1f51A1 LYS 101 HE3 0.00 -0.07 0.02 -0.04 2.99 2.90 1f51A1 ASP 102 H 0.03 0.20 0.08 -0.55 8.40 8.16 1f51A1 ASP 102 HA 0.03 0.19 0.72 -0.75 4.63 4.82 1f51A1 ASP 102 HB2 0.03 0.06 0.06 -0.04 2.71 2.82 1f51A1 ASP 102 HB3 0.04 0.02 0.26 -0.04 2.70 2.97 1f51A1 LEU 103 H 0.04 0.49 -0.00 -0.55 8.37 8.35 1f51A1 LEU 103 HA 0.14 0.17 0.66 -0.75 4.35 4.56 1f51A1 LEU 103 HB2 0.02 0.06 0.05 -0.04 1.64 1.73 1f51A1 LEU 103 HB3 0.02 -0.08 0.12 -0.04 1.64 1.66 1f51A1 LEU 103 HG -0.01 -0.02 -0.15 -0.04 1.64 1.41 1f51A1 LEU 103 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.78 1f51A1 LEU 103 HD23 -0.14 0.03 -0.09 -0.04 0.89 0.65 1f51A1 SER 104 H 0.07 0.19 -0.47 -0.55 8.46 7.69 1f51A1 SER 104 HA 0.05 0.11 0.49 -0.75 4.49 4.39 1f51A1 SER 104 HB2 0.03 -0.03 0.17 -0.04 3.95 4.08 1f51A1 SER 104 HB3 0.04 0.06 0.21 -0.04 3.93 4.20 1f51A1 ALA 105 H 0.10 0.22 -0.33 -0.55 8.40 7.84 1f51A1 ALA 105 HA -0.06 0.08 0.48 -0.75 4.34 4.08 1f51A1 ALA 105 HB3 -0.04 0.03 0.08 -0.04 1.41 1.43 1f51A1 TYR 106 H 0.16 0.52 -0.57 -0.55 8.29 7.86 1f51A1 TYR 106 HA -0.01 0.17 0.95 -0.75 4.56 4.91 1f51A1 TYR 106 HB2 -0.01 0.23 0.06 -0.04 3.06 3.30 1f51A1 TYR 106 HB3 -0.02 -0.12 0.06 -0.04 2.98 2.87 1f51A1 TYR 106 HD2 -0.00 -0.08 -0.10 -0.04 7.15 6.92 1f51A1 TYR 106 HE2 0.00 -0.07 -0.08 -0.04 6.85 6.66 1f51A1 ASP 107 H 0.05 0.34 0.03 -0.55 8.40 8.27 1f51A1 ASP 107 HA 0.03 0.02 0.35 -0.75 4.63 4.27 1f51A1 ASP 107 HB2 0.03 0.18 0.30 -0.04 2.71 3.18 1f51A1 ASP 107 HB3 -0.04 0.01 0.23 -0.04 2.70 2.86 1f51A1 GLN 108 H -0.07 0.21 -0.05 -0.55 8.47 8.01 1f51A1 GLN 108 HA -0.04 0.03 0.30 -0.75 4.36 3.90 1f51A1 GLN 108 HB2 -0.06 0.02 0.03 -0.04 2.15 2.10 1f51A1 GLN 108 HB3 -0.05 0.05 -0.04 -0.04 2.02 1.94 1f51A1 GLN 108 HG2 -0.18 -0.03 0.06 -0.04 2.40 2.21 1f51A1 GLN 108 HG3 -0.13 0.07 0.01 -0.04 2.39 2.30 1f51A1 GLN 108 HE21 -0.10 0.04 -0.05 -0.04 6.97 6.82 1f51A1 GLN 108 HE22 -0.06 0.01 -0.01 -0.04 7.69 7.58 1f51A1 LYS 109 H -0.01 0.12 -0.29 -0.55 8.42 7.69 1f51A1 LYS 109 HA 0.06 0.03 0.33 -0.75 4.32 3.97 1f51A1 LYS 109 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 1f51A1 LYS 109 HB3 0.10 0.08 0.08 -0.04 1.79 2.01 1f51A1 LYS 109 HG2 0.12 -0.00 -0.10 -0.04 1.46 1.44 1f51A1 LYS 109 HG3 0.06 -0.03 0.02 -0.04 1.46 1.48 1f51A1 LYS 109 HD2 -0.03 0.05 0.04 -0.04 1.69 1.71 1f51A1 LYS 109 HD3 0.13 -0.01 -0.01 -0.04 1.68 1.75 1f51A1 LYS 109 HE2 0.07 -0.01 -0.05 -0.04 2.99 2.96 1f51A1 LYS 109 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1f51A1 LEU 110 H 0.06 0.64 -0.12 -0.55 8.37 8.40 1f51A1 LEU 110 HA 0.01 0.01 0.35 -0.75 4.35 3.96 1f51A1 LEU 110 HB2 -0.01 0.05 0.15 -0.04 1.64 1.79 1f51A1 LEU 110 HB3 -0.06 -0.04 -0.05 -0.04 1.64 1.46 1f51A1 LEU 110 HG 0.10 0.14 0.01 -0.04 1.64 1.85 1f51A1 LEU 110 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.74 1f51A1 LEU 110 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 1f51A1 ALA 111 H -0.00 0.69 0.07 -0.55 8.40 8.61 1f51A1 ALA 111 HA 0.01 -0.03 0.25 -0.75 4.34 3.82 1f51A1 ALA 111 HB3 0.05 -0.03 -0.08 -0.04 1.41 1.31 1f51A1 LYS 112 H 0.04 0.71 -0.43 -0.55 8.42 8.19 1f51A1 LYS 112 HA 0.07 0.02 0.51 -0.75 4.32 4.16 1f51A1 LYS 112 HB2 0.07 0.29 0.13 -0.04 1.87 2.32 1f51A1 LYS 112 HB3 0.14 -0.03 -0.05 -0.04 1.79 1.81 1f51A1 LYS 112 HG2 0.07 -0.02 0.01 -0.04 1.46 1.48 1f51A1 LYS 112 HG3 0.05 -0.04 -0.03 -0.04 1.46 1.40 1f51A1 LYS 112 HD2 0.04 -0.04 -0.08 -0.04 1.69 1.57 1f51A1 LYS 112 HD3 0.10 -0.00 -0.05 -0.04 1.68 1.68 1f51A1 LYS 112 HE2 0.05 0.01 -0.03 -0.04 2.99 2.98 1f51A1 LYS 112 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 1f51A1 LEU 113 H 0.02 0.76 0.16 -0.55 8.37 8.76 1f51A1 LEU 113 HA -0.47 -0.02 0.42 -0.75 4.35 3.53 1f51A1 LEU 113 HB2 -0.13 -0.03 0.09 -0.04 1.64 1.54 1f51A1 LEU 113 HB3 -0.08 0.10 0.22 -0.04 1.64 1.84 1f51A1 LEU 113 HG -0.19 -0.01 -0.34 -0.04 1.64 1.06 1f51A1 LEU 113 HD13 -0.66 -0.02 -0.00 -0.04 0.93 0.21 1f51A1 LEU 113 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.66 1f51A1 MET 114 H -0.05 0.75 -0.20 -0.55 8.47 8.42 1f51A1 MET 114 HA -0.25 -0.00 0.34 -0.75 4.52 3.85 1f51A1 MET 114 HB2 0.06 0.11 -0.05 -0.04 2.15 2.22 1f51A1 MET 114 HB3 -0.04 -0.01 -0.11 -0.04 2.03 1.83 1f51A1 MET 114 HG2 -0.04 0.02 -0.13 -0.04 2.63 2.44 1f51A1 MET 114 HG3 0.16 -0.03 -0.12 -0.04 2.56 2.53 1f51A1 MET 114 HE3 -0.91 -0.01 -0.06 -0.04 2.10 1.08 1f51A1 ARG 115 H 0.07 0.38 -0.31 -0.55 8.46 8.04 1f51A1 ARG 115 HA 0.33 0.02 0.42 -0.75 4.34 4.36 1f51A1 ARG 115 HB2 0.08 0.15 0.28 -0.04 1.90 2.36 1f51A1 ARG 115 HB3 0.02 -0.03 -0.03 -0.04 1.80 1.72 1f51A1 ARG 115 HG2 0.14 -0.03 0.02 -0.04 1.67 1.75 1f51A1 ARG 115 HG3 0.20 0.00 0.04 -0.04 1.67 1.87 1f51A1 ARG 115 HD2 0.12 -0.04 -0.03 -0.04 3.22 3.23 1f51A1 ARG 115 HD3 0.10 0.03 -0.03 -0.04 3.22 3.28 1f51A1 LYS 116 H -0.05 0.54 -0.13 -0.55 8.42 8.23 1f51A1 LYS 116 HA -0.24 0.01 0.36 -0.75 4.32 3.70 1f51A1 LEU 117 H -0.08 0.58 -0.10 -0.55 8.37 8.23 1f51A1 LEU 117 HA 0.17 0.03 0.39 -0.75 4.35 4.18 1f51A1 LEU 117 HB2 -0.14 0.04 0.06 -0.04 1.64 1.55 1f51A1 LEU 117 HB3 0.16 -0.04 -0.06 -0.04 1.64 1.65 1f51A1 LEU 117 HG -0.13 0.10 0.00 -0.04 1.64 1.58 1f51A1 LEU 117 HD13 -0.10 -0.03 -0.15 -0.04 0.93 0.61 1f51A1 LEU 117 HD23 0.12 -0.00 -0.08 -0.04 0.89 0.88 1f51A1 PHE 118 H 0.09 0.68 -0.27 -0.55 8.34 8.28 1f51A1 PHE 118 HA 0.25 -0.04 0.27 -0.75 4.62 4.35 1f51A1 PHE 118 HB2 0.14 0.14 0.25 -0.04 3.15 3.63 1f51A1 PHE 118 HB3 0.28 -0.06 -0.06 -0.04 3.06 3.18 1f51A1 PHE 118 HD2 0.05 -0.04 -0.17 -0.04 7.28 7.08 1f51A1 PHE 118 HE2 -0.28 -0.04 -0.14 -0.04 7.38 6.88 1f51A1 PHE 118 HZ -0.92 -0.05 -0.10 -0.04 7.32 6.21 1f51A1 HIS 119 H 0.28 0.50 -0.20 -0.55 8.41 8.44 1f51A1 HIS 119 HA 0.26 0.09 0.86 -0.75 4.63 5.09 1f51A1 HIS 119 HB2 0.14 -0.00 0.03 -0.04 3.26 3.39 1f51A1 HIS 119 HB3 0.19 -0.00 0.00 -0.04 3.20 3.35 1f51A1 HIS 119 HD2 0.09 -0.03 -0.05 -0.04 6.97 6.94 1f51A1 HIS 119 HE1 0.06 -0.04 -0.03 -0.04 7.75 7.70 1f51A1 LEU 120 H 0.39 0.45 -0.19 -0.55 8.37 8.48 1f51A1 LEU 120 HA -0.09 0.04 0.28 -0.75 4.35 3.84 1f51A1 LEU 120 HB2 0.08 0.09 0.08 -0.04 1.64 1.85 1f51A1 LEU 120 HB3 -0.44 -0.05 -0.12 -0.04 1.64 0.98 1f51A1 LEU 120 HG 0.21 0.43 0.09 -0.04 1.64 2.34 1f51A1 LEU 120 HD13 0.13 -0.04 -0.09 -0.04 0.93 0.89 1f51A1 LEU 120 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1f51A1 PHE 121 H 0.37 0.47 -0.40 -0.55 8.34 8.22 1f51A1 PHE 121 HA 0.21 0.00 0.33 -0.75 4.62 4.41 1f51A1 PHE 121 HB2 0.30 0.22 0.04 -0.04 3.15 3.67 1f51A1 PHE 121 HB3 0.25 -0.04 -0.16 -0.04 3.06 3.07 1f51A1 PHE 121 HD2 0.01 0.11 -0.14 -0.04 7.28 7.21 1f51A1 PHE 121 HE2 -0.33 -0.04 -0.17 -0.04 7.38 6.80 1f51A1 PHE 121 HZ -0.23 -0.01 -0.19 -0.04 7.32 6.86 1f51A1 ASP 122 H 0.37 0.37 -0.18 -0.55 8.40 8.41 1f51A1 ASP 122 HA 0.32 0.02 0.50 -0.75 4.63 4.72 1f51A1 ASP 122 HB2 0.32 0.06 0.18 -0.04 2.71 3.23 1f51A1 ASP 122 HB3 0.28 -0.01 0.24 -0.04 2.70 3.17 1f51A1 GLN 123 H 0.07 0.21 -1.31 -0.55 8.47 6.90 1f51A1 GLN 123 HA 0.01 0.06 0.54 -0.75 4.36 4.21 1f51A1 GLN 123 HB2 -0.07 -0.11 0.16 -0.04 2.15 2.09 1f51A1 GLN 123 HB3 -0.04 0.04 -0.17 -0.04 2.02 1.81 1f51A1 GLN 123 HG2 -0.12 0.19 0.04 -0.04 2.40 2.47 1f51A1 GLN 123 HG3 -0.18 0.10 0.03 -0.04 2.39 2.29 1f51A1 GLN 123 HE21 -0.20 -0.06 -0.04 -0.04 6.97 6.63 1f51A1 GLN 123 HE22 -0.31 -0.00 -0.20 -0.04 7.69 7.14 1f51A1 ALA 124 H 0.07 0.06 0.14 -0.55 8.40 8.13 1f51A1 ALA 124 HA -0.00 0.05 0.68 -0.75 4.34 4.31 1f51A1 ALA 124 HB3 -0.12 0.03 -0.01 -0.04 1.41 1.26 1f51A1 VAL 125 H 0.15 0.38 0.33 -0.55 8.24 8.55 1f51A1 VAL 125 HA -0.00 0.14 0.79 -0.75 4.13 4.30 1f51A1 VAL 125 HB 0.19 0.07 0.18 -0.04 2.12 2.52 1f51A1 VAL 125 HG13 0.21 0.05 0.02 -0.04 0.97 1.21 1f51A1 VAL 125 HG23 0.21 0.02 -0.01 -0.04 0.95 1.13 1f51A1 SER 126 H 0.00 0.83 0.20 -0.55 8.46 8.95 1f51A1 SER 126 HA -0.01 0.06 0.44 -0.75 4.49 4.22 1f51A1 SER 126 HB2 0.01 0.09 -0.10 -0.04 3.95 3.92 1f51A1 SER 126 HB3 0.01 0.00 -0.06 -0.04 3.93 3.85 1f51A1 ARG 127 H -0.05 0.09 0.13 -0.55 8.46 8.08 1f51A1 ARG 127 HA -0.04 0.34 0.87 -0.75 4.34 4.77 1f51A1 ARG 127 HB2 -0.16 -0.06 0.08 -0.04 1.90 1.72 1f51A1 ARG 127 HB3 -0.20 0.03 0.17 -0.04 1.80 1.75 1f51A1 ARG 127 HG2 -0.94 0.07 -0.05 -0.04 1.67 0.71 1f51A1 ARG 127 HG3 -0.29 0.03 -0.39 -0.04 1.67 0.98 1f51A1 ARG 127 HD2 -0.30 -0.05 -0.03 -0.04 3.22 2.81 1f51A1 ARG 127 HD3 -0.56 -0.03 -0.00 -0.04 3.22 2.59 1f51A1 GLU 128 H 0.00 -0.13 -0.04 -0.55 8.60 7.88 1f51A1 GLU 128 HA 0.02 0.22 0.80 -0.75 4.29 4.58 1f51A1 GLU 128 HB2 0.01 -0.01 0.01 -0.04 2.09 2.05 1f51A1 GLU 128 HB3 0.01 -0.06 0.02 -0.04 1.99 1.93 1f51A1 GLU 128 HG2 0.02 0.05 0.07 -0.04 2.34 2.43 1f51A1 GLU 128 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.30 1f51A1 SER 129 H 0.02 -0.17 -0.09 -0.55 8.46 7.67 1f51A1 SER 129 HA 0.02 0.08 0.42 -0.75 4.49 4.25 1f51A1 SER 129 HB2 -0.02 0.04 -0.20 -0.04 3.95 3.73 1f51A1 SER 129 HB3 0.02 0.02 -0.06 -0.04 3.93 3.86 1f51A1 GLU 130 H 0.00 0.11 0.08 -0.55 8.60 8.25 1f51A1 GLU 130 HA 0.03 0.15 0.58 -0.75 4.29 4.29 1f51A1 GLU 130 HB2 0.01 0.02 0.08 -0.04 2.09 2.17 1f51A1 GLU 130 HB3 0.01 -0.05 0.21 -0.04 1.99 2.12 1f51A1 GLU 130 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.16 1f51A1 GLU 130 HG3 0.02 0.05 -0.04 -0.04 2.34 2.33 1f51A1 ASN 131 H 0.04 0.34 0.13 -0.55 8.53 8.49 1f51A1 ASN 131 HA -0.22 0.24 0.94 -0.75 4.76 4.97 1f51A1 ASN 131 HB2 0.12 0.22 0.41 -0.04 2.88 3.60 1f51A1 ASN 131 HB3 0.11 -0.07 0.04 -0.04 2.79 2.83 1f51A1 ASN 131 HD21 0.10 0.21 0.11 -0.04 7.03 7.40 1f51A1 ASN 131 HD22 0.17 0.49 0.25 -0.04 7.74 8.60 1f51A1 HIS 132 H -0.38 0.57 0.45 -0.55 8.41 8.50 1f51A1 HIS 132 HA -0.13 0.15 1.12 -0.75 4.63 5.01 1f51A1 HIS 132 HB2 -0.11 0.01 -0.11 -0.04 3.26 3.01 1f51A1 HIS 132 HB3 -0.15 -0.02 0.12 -0.04 3.20 3.10 1f51A1 HIS 132 HD2 -0.09 -0.02 -0.06 -0.04 6.97 6.75 1f51A1 HIS 132 HE1 -0.12 -0.05 -0.16 -0.04 7.75 7.37 1f51A1 LEU 133 H -0.71 0.75 0.34 -0.55 8.37 8.21 1f51A1 LEU 133 HA -0.16 0.25 1.10 -0.75 4.35 4.78 1f51A1 LEU 133 HB2 -0.15 -0.03 -0.20 -0.04 1.64 1.22 1f51A1 LEU 133 HB3 -0.33 -0.03 0.00 -0.04 1.64 1.23 1f51A1 LEU 133 HG -0.65 -0.01 -0.16 -0.04 1.64 0.78 1f51A1 LEU 133 HD13 -0.30 -0.02 -0.21 -0.04 0.93 0.36 1f51A1 LEU 133 HD23 -0.19 0.02 -0.29 -0.04 0.89 0.39 1f51A1 THR 134 H -0.10 0.80 0.39 -0.55 8.28 8.82 1f51A1 THR 134 HA -0.19 0.39 1.29 -0.75 4.39 5.13 1f51A1 THR 134 HB -0.02 -0.08 0.21 -0.04 4.32 4.40 1f51A1 THR 134 HG23 -0.05 0.00 -0.18 -0.04 1.22 0.94 1f51A1 VAL 135 H -0.15 0.43 0.37 -0.55 8.24 8.34 1f51A1 VAL 135 HA -0.06 0.39 1.24 -0.75 4.13 4.95 1f51A1 VAL 135 HB -0.21 -0.05 0.11 -0.04 2.12 1.93 1f51A1 VAL 135 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.84 1f51A1 VAL 135 HG23 -0.31 0.00 -0.16 -0.04 0.95 0.44 1f51A1 SER 136 H 0.07 0.64 0.40 -0.55 8.46 9.03 1f51A1 SER 136 HA 0.04 0.28 1.17 -0.75 4.49 5.23 1f51A1 SER 136 HB2 0.16 -0.06 0.18 -0.04 3.95 4.20 1f51A1 SER 136 HB3 0.03 -0.01 -0.02 -0.04 3.93 3.88 1f51A1 LEU 137 H 0.08 0.62 0.38 -0.55 8.37 8.91 1f51A1 LEU 137 HA 0.05 0.19 0.96 -0.75 4.35 4.79 1f51A1 LEU 137 HB2 0.06 -0.02 -0.00 -0.04 1.64 1.64 1f51A1 LEU 137 HB3 0.06 -0.01 0.21 -0.04 1.64 1.86 1f51A1 LEU 137 HG -0.00 0.04 -0.22 -0.04 1.64 1.42 1f51A1 LEU 137 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.77 1f51A1 LEU 137 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1f51A1 GLN 138 H 0.08 0.58 0.35 -0.55 8.47 8.94 1f51A1 GLN 138 HA 0.09 0.29 0.95 -0.75 4.36 4.93 1f51A1 GLN 138 HB2 0.32 0.02 0.09 -0.04 2.15 2.54 1f51A1 GLN 138 HB3 0.13 -0.11 0.25 -0.04 2.02 2.24 1f51A1 GLN 138 HG2 0.11 -0.28 -0.15 -0.04 2.40 2.04 1f51A1 GLN 138 HG3 0.12 0.04 -0.02 -0.04 2.39 2.49 1f51A1 GLN 138 HE21 0.24 0.03 -0.14 -0.04 6.97 7.05 1f51A1 GLN 138 HE22 0.13 -0.09 -0.57 -0.04 7.69 7.11 1f51A1 THR 139 H 0.05 0.75 0.42 -0.55 8.28 8.94 1f51A1 THR 139 HA -0.01 0.22 0.87 -0.75 4.39 4.71 1f51A1 THR 139 HB 0.00 -0.05 0.14 -0.04 4.32 4.37 1f51A1 THR 139 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 1f51A1 ASP 140 H 0.06 0.06 -0.07 -0.55 8.40 7.90 1f51A1 ASP 140 HA 0.02 0.35 1.01 -0.75 4.63 5.26 1f51A1 ASP 140 HB2 0.01 0.03 0.18 -0.04 2.71 2.89 1f51A1 ASP 140 HB3 0.02 -0.07 0.02 -0.04 2.70 2.63 1f51A1 HIS 141 H 0.12 0.15 -0.25 -0.55 8.41 7.88 1f51A1 HIS 141 HA 0.02 0.12 0.57 -0.75 4.63 4.59 1f51A1 HIS 141 HB2 0.02 -0.05 0.02 -0.04 3.26 3.21 1f51A1 HIS 141 HB3 -0.01 0.16 -0.03 -0.04 3.20 3.28 1f51A1 HIS 141 HD2 0.06 0.02 0.00 -0.04 6.97 7.00 1f51A1 HIS 141 HE1 0.01 0.08 0.00 -0.04 7.75 7.79 1f51A1 PRO 142 HA -0.05 0.16 0.47 -0.51 4.44 4.51 1f51A1 PRO 142 HB2 -0.10 0.02 0.01 -0.04 2.28 2.17 1f51A1 PRO 142 HB3 -0.11 0.04 0.11 -0.04 2.02 2.01 1f51A1 PRO 142 HG2 -0.50 -0.03 0.07 -0.04 2.03 1.53 1f51A1 PRO 142 HG3 -0.25 0.04 0.08 -0.04 2.03 1.85 1f51A1 PRO 142 HD2 -1.12 -0.00 0.26 -0.04 3.68 2.78 1f51A1 PRO 142 HD3 -0.26 0.26 0.24 -0.04 3.65 3.86 1f51A1 ASP 143 H 0.34 -0.09 -0.15 -0.55 8.40 7.96 1f51A1 ASP 143 HA 0.08 0.23 0.89 -0.75 4.63 5.07 1f51A1 ASP 143 HB2 0.12 0.01 -0.06 -0.04 2.71 2.73 1f51A1 ASP 143 HB3 0.37 -0.07 0.03 -0.04 2.70 2.99 1f51A1 ARG 144 H 0.58 -0.08 -0.01 -0.55 8.46 8.40 1f51A1 ARG 144 HA 0.03 0.22 0.84 -0.75 4.34 4.68 1f51A1 ARG 144 HB2 -0.13 -0.09 -0.11 -0.04 1.90 1.53 1f51A1 ARG 144 HB3 -0.08 0.09 0.09 -0.04 1.80 1.86 1f51A1 ARG 144 HG2 -0.42 -0.11 -0.02 -0.04 1.67 1.08 1f51A1 ARG 144 HG3 -0.38 -0.00 -0.04 -0.04 1.67 1.21 1f51A1 ARG 144 HD2 -0.02 0.09 -0.31 -0.04 3.22 2.94 1f51A1 ARG 144 HD3 -0.10 0.02 -0.10 -0.04 3.22 2.99 1f51A1 GLN 145 H -0.01 0.37 0.32 -0.55 8.47 8.60 1f51A1 GLN 145 HA -0.00 0.20 0.61 -0.75 4.36 4.41 1f51A1 GLN 145 HB2 0.01 0.01 0.18 -0.04 2.15 2.31 1f51A1 GLN 145 HB3 -0.15 -0.06 -0.01 -0.04 2.02 1.76 1f51A1 GLN 145 HG2 0.08 0.02 0.03 -0.04 2.40 2.48 1f51A1 GLN 145 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 1f51A1 GLN 145 HE21 0.03 0.02 -0.09 -0.04 6.97 6.89 1f51A1 GLN 145 HE22 0.04 -0.04 -0.03 -0.04 7.69 7.62 1f51A1 LEU 146 H -0.08 0.07 -0.07 -0.55 8.37 7.75 1f51A1 LEU 146 HA -0.08 0.29 0.67 -0.75 4.35 4.48 1f51A1 LEU 146 HB2 -0.33 -0.09 -0.63 -0.04 1.64 0.55 1f51A1 LEU 146 HB3 -0.19 -0.12 -0.04 -0.04 1.64 1.25 1f51A1 LEU 146 HG -0.19 0.18 0.10 -0.04 1.64 1.69 1f51A1 LEU 146 HD13 -0.54 -0.04 -0.10 -0.04 0.93 0.21 1f51A1 LEU 146 HD23 -0.10 0.01 -0.12 -0.04 0.89 0.64 1f51A1 ILE 147 H -0.08 0.31 0.28 -0.55 8.25 8.21 1f51A1 ILE 147 HA -0.20 0.23 1.37 -0.75 4.18 4.83 1f51A1 ILE 147 HB -0.48 0.09 0.07 -0.04 1.89 1.53 1f51A1 ILE 147 HG12 -0.09 -0.05 0.22 -0.04 1.49 1.53 1f51A1 ILE 147 HG13 -0.59 0.03 -0.07 -0.04 1.21 0.54 1f51A1 ILE 147 HG23 -0.33 -0.04 -0.05 -0.04 0.93 0.47 1f51A1 ILE 147 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 1f51A1 LEU 148 H -0.25 1.02 0.49 -0.55 8.37 9.09 1f51A1 LEU 148 HA -0.09 0.24 1.03 -0.75 4.35 4.78 1f51A1 LEU 148 HB2 -0.11 0.01 0.09 -0.04 1.64 1.59 1f51A1 LEU 148 HB3 -0.10 -0.02 -0.07 -0.04 1.64 1.42 1f51A1 LEU 148 HG -0.06 -0.03 -0.10 -0.04 1.64 1.41 1f51A1 LEU 148 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.77 1f51A1 LEU 148 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.71 1f51A1 TYR 149 H 0.11 0.50 0.40 -0.55 8.29 8.75 1f51A1 TYR 149 HA -0.05 0.38 1.25 -0.75 4.56 5.38 1f51A1 TYR 149 HB2 -0.03 -0.08 0.20 -0.04 3.06 3.10 1f51A1 TYR 149 HB3 -0.04 0.03 0.05 -0.04 2.98 2.98 1f51A1 TYR 149 HD2 -0.02 0.09 0.00 -0.04 7.15 7.18 1f51A1 TYR 149 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.73 1f51A1 LEU 150 H 0.01 0.58 0.39 -0.55 8.37 8.81 1f51A1 LEU 150 HA -0.04 0.38 1.19 -0.75 4.35 5.13 1f51A1 LEU 150 HB2 -0.07 -0.05 0.11 -0.04 1.64 1.59 1f51A1 LEU 150 HB3 -0.07 0.03 -0.06 -0.04 1.64 1.50 1f51A1 LEU 150 HG -0.09 0.08 -0.20 -0.04 1.64 1.38 1f51A1 LEU 150 HD13 -0.08 -0.01 -0.25 -0.04 0.93 0.55 1f51A1 LEU 150 HD23 -0.18 0.00 -0.15 -0.04 0.89 0.52 1f51A1 ASP 151 H -0.02 0.64 0.35 -0.55 8.40 8.82 1f51A1 ASP 151 HA 0.05 0.20 1.06 -0.75 4.63 5.19 1f51A1 ASP 151 HB2 -0.00 0.00 0.11 -0.04 2.71 2.78 1f51A1 ASP 151 HB3 0.02 -0.02 0.08 -0.04 2.70 2.74 1f51A1 PHE 152 H 0.22 0.43 0.35 -0.55 8.34 8.79 1f51A1 PHE 152 HA -0.01 0.36 1.18 -0.75 4.62 5.40 1f51A1 PHE 152 HB2 -0.11 -0.03 -0.08 -0.04 3.15 2.90 1f51A1 PHE 152 HB3 0.22 -0.05 0.08 -0.04 3.06 3.26 1f51A1 PHE 152 HD2 -0.09 -0.08 -0.37 -0.04 7.28 6.71 1f51A1 PHE 152 HE2 -0.32 -0.04 -0.29 -0.04 7.38 6.68 1f51A1 PHE 152 HZ -0.22 -0.02 -0.07 -0.04 7.32 6.98 1f51A1 HIS 153 H -0.87 0.60 0.40 -0.55 8.41 7.99 1f51A1 HIS 153 HA -0.01 0.23 0.90 -0.75 4.63 5.00 1f51A1 HIS 153 HB2 -0.08 -0.03 -0.06 -0.04 3.26 3.06 1f51A1 HIS 153 HB3 -0.18 -0.02 0.13 -0.04 3.20 3.09 1f51A1 HIS 153 HD2 -0.12 0.04 -0.07 -0.04 6.97 6.78 1f51A1 HIS 153 HE1 -0.10 -0.05 0.00 -0.04 7.75 7.55 1f51A1 GLY 154 H -0.40 0.56 0.31 -0.55 8.43 8.35 1f51A1 GLY 154 HA2 -0.31 0.05 0.31 -0.51 4.01 3.55 1f51A1 GLY 154 HA3 -0.31 0.04 0.64 -0.51 4.01 3.86 1f51A1 ALA 155 H -0.03 0.30 0.15 -0.55 8.40 8.27 1f51A1 ALA 155 HA -0.05 0.22 0.70 -0.75 4.34 4.46 1f51A1 ALA 155 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 1f51A1 PHE 156 H 0.14 0.32 0.21 -0.55 8.34 8.45 1f51A1 PHE 156 HA 0.08 0.21 1.10 -0.75 4.62 5.25 1f51A1 PHE 156 HB2 0.03 0.03 0.10 -0.04 3.15 3.27 1f51A1 PHE 156 HB3 0.04 -0.01 -0.11 -0.04 3.06 2.94 1f51A1 PHE 156 HD2 0.07 0.12 -0.23 -0.04 7.28 7.19 1f51A1 PHE 156 HE2 0.02 -0.01 -0.39 -0.04 7.38 6.96 1f51A1 PHE 156 HZ -0.23 -0.05 -0.38 -0.04 7.32 6.61 1f51A1 ALA 157 H 0.12 0.66 0.04 -0.55 8.40 8.68 1f51A1 ALA 157 HA 0.05 0.08 0.69 -0.75 4.34 4.40 1f51A1 ALA 157 HB3 0.01 -0.02 -0.09 -0.04 1.41 1.26 1f51A1 ASP 158 H 0.07 0.26 -0.01 -0.55 8.40 8.17 1f51A1 ASP 158 HA 0.00 0.18 0.87 -0.75 4.63 4.93 1f51A1 ASP 158 HB2 -0.02 0.01 -0.07 -0.04 2.71 2.58 1f51A1 ASP 158 HB3 -0.04 0.18 0.16 -0.04 2.70 2.96 1f51A1 PRO 159 HA -0.05 0.10 0.50 -0.51 4.44 4.48 1f51A1 PRO 159 HB2 -0.12 0.04 -0.03 -0.04 2.28 2.13 1f51A1 PRO 159 HB3 -0.15 0.06 0.03 -0.04 2.02 1.92 1f51A1 PRO 159 HG2 -0.02 -0.02 -0.00 -0.04 2.03 1.95 1f51A1 PRO 159 HG3 0.02 0.09 -0.02 -0.04 2.03 2.07 1f51A1 PRO 159 HD2 0.03 0.31 -0.16 -0.04 3.68 3.82 1f51A1 PRO 159 HD3 0.13 0.11 -0.56 -0.04 3.65 3.29 1f51A1 SER 160 H -0.04 0.13 -0.38 -0.55 8.46 7.63 1f51A1 SER 160 HA -0.05 0.10 0.37 -0.75 4.49 4.16 1f51A1 SER 160 HB2 -0.05 0.00 0.14 -0.04 3.95 4.01 1f51A1 SER 160 HB3 -0.04 0.01 0.06 -0.04 3.93 3.93 1f51A1 ALA 161 H -0.15 0.33 -0.82 -0.55 8.40 7.21 1f51A1 ALA 161 HA -0.15 0.08 0.62 -0.75 4.34 4.13 1f51A1 ALA 161 HB3 -0.32 0.02 0.13 -0.04 1.41 1.19 1f51A1 PHE 162 H -0.11 0.38 -0.10 -0.55 8.34 7.96 1f51A1 PHE 162 HA -0.14 0.09 0.44 -0.75 4.62 4.26 1f51A1 PHE 162 HB2 -0.20 0.10 0.02 -0.04 3.15 3.02 1f51A1 PHE 162 HB3 -0.37 -0.01 0.03 -0.04 3.06 2.68 1f51A1 PHE 162 HD2 -0.14 0.05 -0.03 -0.04 7.28 7.11 1f51A1 PHE 162 HE2 -0.51 -0.02 -0.15 -0.04 7.38 6.66 1f51A1 PHE 162 HZ -1.87 -0.04 -0.20 -0.04 7.32 5.17 1f51A1 ASP 163 H -0.08 0.17 -0.89 -0.55 8.40 7.05 1f51A1 ASP 163 HA -0.11 0.03 0.28 -0.75 4.63 4.08 1f51A1 ASP 163 HB2 -0.07 0.11 0.10 -0.04 2.71 2.81 1f51A1 ASP 163 HB3 -0.06 -0.00 -0.04 -0.04 2.70 2.56 1f51A1 ASP 164 H -0.06 0.15 -0.06 -0.55 8.40 7.88 1f51A1 ASP 164 HA -0.04 0.07 0.38 -0.75 4.63 4.28 1f51A1 ASP 164 HB2 -0.03 -0.03 0.12 -0.04 2.71 2.74 1f51A1 ASP 164 HB3 -0.01 -0.06 0.09 -0.04 2.70 2.67 1f51A1 ILE 165 H -0.03 0.01 -0.25 -0.55 8.25 7.43 1f51A1 ILE 165 HA 0.01 0.26 0.24 -0.75 4.18 3.94 1f51A1 ILE 165 HB 0.08 -0.07 -0.04 -0.04 1.89 1.82 1f51A1 ILE 165 HG12 -0.08 0.06 -0.28 -0.04 1.49 1.15 1f51A1 ILE 165 HG13 0.05 -0.03 0.02 -0.04 1.21 1.22 1f51A1 ILE 165 HG23 0.03 0.03 -0.06 -0.04 0.93 0.89 1f51A1 ILE 165 HD13 0.18 -0.04 -0.09 -0.04 0.88 0.89 1f51A1 ARG 166 H -0.17 0.36 -0.57 -0.55 8.46 7.53 1f51A1 ARG 166 HA -0.32 -0.04 0.54 -0.75 4.34 3.77 1f51A1 ARG 166 HB2 -0.19 0.13 0.19 -0.04 1.90 1.98 1f51A1 ARG 166 HB3 -0.21 -0.12 -0.01 -0.04 1.80 1.41 1f51A1 ARG 166 HG2 -1.03 -0.07 -0.08 -0.04 1.67 0.45 1f51A1 ARG 166 HG3 -0.41 0.11 -0.17 -0.04 1.67 1.16 1f51A1 ARG 166 HD2 -0.29 -0.02 0.00 -0.04 3.22 2.87 1f51A1 ARG 166 HD3 -0.84 -0.02 -0.06 -0.04 3.22 2.26 1f51A1 GLN 167 H -0.09 0.43 0.08 -0.55 8.47 8.35 1f51A1 GLN 167 HA -0.04 0.01 0.75 -0.75 4.36 4.32 1f51A1 GLN 167 HB2 -0.05 0.00 0.18 -0.04 2.15 2.24 1f51A1 GLN 167 HB3 -0.04 -0.05 0.07 -0.04 2.02 1.96 1f51A1 GLN 167 HG2 -0.03 -0.06 0.03 -0.04 2.40 2.30 1f51A1 GLN 167 HG3 -0.04 0.06 0.02 -0.04 2.39 2.39 1f51A1 GLN 167 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 1f51A1 GLN 167 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.60 1f51A1 ASN 168 H -0.02 0.06 -0.19 -0.55 8.53 7.83 1f51A1 ASN 168 HA -0.01 -0.14 0.32 -0.75 4.76 4.17 1f51A1 ASN 168 HB2 -0.02 0.50 0.11 -0.04 2.88 3.43 1f51A1 ASN 168 HB3 -0.01 -0.13 0.05 -0.04 2.79 2.66 1f51A1 ASN 168 HD21 -0.02 -0.13 0.07 -0.04 7.03 6.91 1f51A1 ASN 168 HD22 -0.02 -0.10 0.11 -0.04 7.74 7.69 1f51A1 GLY 169 H 0.00 -0.02 0.04 -0.55 8.43 7.90 1f51A1 GLY 169 HA2 0.04 0.48 0.77 -0.51 4.01 4.78 1f51A1 GLY 169 HA3 0.04 -0.06 0.43 -0.51 4.01 3.92 1f51A1 TYR 170 H 0.15 0.32 0.18 -0.55 8.29 8.38 1f51A1 TYR 170 HA 0.01 0.11 0.75 -0.75 4.56 4.68 1f51A1 TYR 170 HB2 0.03 0.10 -0.06 -0.04 3.06 3.10 1f51A1 TYR 170 HB3 0.03 -0.01 0.09 -0.04 2.98 3.05 1f51A1 TYR 170 HD2 0.02 0.01 -0.13 -0.04 7.15 7.01 1f51A1 TYR 170 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.74 1f51A1 GLU 171 H -0.35 0.14 0.06 -0.55 8.60 7.90 1f51A1 GLU 171 HA -0.18 0.05 0.32 -0.75 4.29 3.73 1f51A1 GLU 171 HB2 -0.50 0.04 -0.33 -0.04 2.09 1.26 1f51A1 GLU 171 HB3 -0.09 -0.39 0.20 -0.04 1.99 1.67 1f51A1 GLU 171 HG2 -0.20 0.03 0.07 -0.04 2.34 2.20 1f51A1 GLU 171 HG3 -0.56 0.03 0.03 -0.04 2.34 1.79 1f51A1 ASP 172 H -0.03 0.10 0.10 -0.55 8.40 8.02 1f51A1 ASP 172 HA 0.00 0.17 0.63 -0.75 4.63 4.68 1f51A1 ASP 172 HB2 0.01 0.01 0.21 -0.04 2.71 2.90 1f51A1 ASP 172 HB3 -0.02 0.01 0.11 -0.04 2.70 2.76 1f51A1 VAL 173 H 0.08 0.60 -0.40 -0.55 8.24 7.97 1f51A1 VAL 173 HA 0.06 0.14 1.01 -0.75 4.13 4.58 1f51A1 VAL 173 HB 0.07 0.03 -0.00 -0.04 2.12 2.17 1f51A1 VAL 173 HG13 0.19 -0.04 -0.17 -0.04 0.97 0.92 1f51A1 VAL 173 HG23 0.17 0.15 0.01 -0.04 0.95 1.24 1f51A1 ASP 174 H 0.01 0.31 0.17 -0.55 8.40 8.34 1f51A1 ASP 174 HA 0.02 0.15 0.72 -0.75 4.63 4.76 1f51A1 ASP 174 HB2 0.00 0.02 0.05 -0.04 2.71 2.73 1f51A1 ASP 174 HB3 -0.02 -0.07 0.18 -0.04 2.70 2.75 1f51A1 ILE 175 H 0.03 0.28 0.22 -0.55 8.25 8.23 1f51A1 ILE 175 HA 0.02 -0.00 0.72 -0.75 4.18 4.17 1f51A1 ILE 175 HB 0.05 0.03 0.27 -0.04 1.89 2.19 1f51A1 ILE 175 HG12 0.07 -0.07 0.02 -0.04 1.49 1.47 1f51A1 ILE 175 HG13 0.08 0.03 0.10 -0.04 1.21 1.37 1f51A1 ILE 175 HG23 0.13 0.02 -0.09 -0.04 0.93 0.95 1f51A1 ILE 175 HD13 0.12 0.03 0.04 -0.04 0.88 1.03 1f51A1 MET 176 H -0.03 0.25 0.39 -0.55 8.47 8.54 1f51A1 MET 176 HA -0.00 0.06 0.43 -0.75 4.52 4.26 1f51A1 MET 176 HB2 -0.06 0.00 0.03 -0.04 2.15 2.09 1f51A1 MET 176 HB3 -0.02 -0.04 0.03 -0.04 2.03 1.95 1f51A1 MET 176 HG2 -0.04 -0.02 -0.02 -0.04 2.63 2.50 1f51A1 MET 176 HG3 -0.04 0.07 -0.06 -0.04 2.56 2.49 1f51A1 MET 176 HE3 -0.15 -0.01 -0.05 -0.04 2.10 1.86 1f51A1 ARG 177 H 0.02 0.43 0.15 -0.55 8.46 8.51 1f51A1 ARG 177 HA 0.05 0.13 0.69 -0.75 4.34 4.46 1f51A1 ARG 177 HB2 0.02 0.09 -0.34 -0.04 1.90 1.63 1f51A1 ARG 177 HB3 0.01 -0.13 -0.03 -0.04 1.80 1.62 1f51A1 ARG 177 HG2 0.02 -0.03 -0.15 -0.04 1.67 1.48 1f51A1 ARG 177 HG3 0.03 0.05 0.04 -0.04 1.67 1.74 1f51A1 ARG 177 HD2 0.03 0.03 -0.07 -0.04 3.22 3.18 1f51A1 ARG 177 HD3 0.04 -0.04 -0.13 -0.04 3.22 3.05 1f51A1 PHE 178 H 0.12 0.17 -0.00 -0.55 8.34 8.07 1f51A1 PHE 178 HA -0.06 0.36 0.90 -0.75 4.62 5.07 1f51A1 PHE 178 HB2 -0.05 0.02 -0.26 -0.04 3.15 2.82 1f51A1 PHE 178 HB3 -0.06 0.01 0.13 -0.04 3.06 3.11 1f51A1 PHE 178 HD2 -0.11 -0.03 -0.25 -0.04 7.28 6.85 1f51A1 PHE 178 HE2 -0.32 -0.04 -0.14 -0.04 7.38 6.84 1f51A1 PHE 178 HZ -1.01 -0.04 -0.11 -0.04 7.32 6.12 1f51A1 GLU 179 H -0.05 0.45 0.28 -0.55 8.60 8.73 1f51A1 GLU 179 HA 0.07 0.19 0.85 -0.75 4.29 4.65 1f51A1 GLU 179 HB2 0.01 -0.10 0.04 -0.04 2.09 2.00 1f51A1 GLU 179 HB3 0.03 0.02 0.05 -0.04 1.99 2.05 1f51A1 GLU 179 HG2 0.02 -0.09 -0.02 -0.04 2.34 2.21 1f51A1 GLU 179 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30 1f51A1 ILE 180 H 0.02 0.26 0.14 -0.55 8.25 8.12 1f51A1 ILE 180 HA -0.02 0.12 0.78 -0.75 4.18 4.32 1f51A1 ILE 180 HB -0.26 0.02 0.10 -0.04 1.89 1.71 1f51A1 ILE 180 HG12 -0.15 -0.07 -0.13 -0.04 1.49 1.10 1f51A1 ILE 180 HG13 -0.35 0.20 -0.11 -0.04 1.21 0.90 1f51A1 ILE 180 HG23 0.06 -0.00 -0.26 -0.04 0.93 0.69 1f51A1 ILE 180 HD13 -0.44 -0.03 -0.04 -0.04 0.88 0.33 1f51A1 THR 181 H 0.10 0.36 0.08 -0.55 8.28 8.27 1f51A1 THR 181 HA 0.04 0.23 0.85 -0.75 4.39 4.75 1f51A1 THR 181 HB 0.10 -0.19 0.25 -0.04 4.32 4.45 1f51A1 THR 181 HG23 0.06 0.02 -0.09 -0.04 1.22 1.16 1f51A1 SER 182 H 0.10 0.10 0.17 -0.55 8.46 8.28 1f51A1 SER 182 HA -0.03 0.15 0.46 -0.75 4.49 4.31 1f51A1 SER 182 HB2 0.18 -0.07 0.18 -0.04 3.95 4.19 1f51A1 SER 182 HB3 -0.42 0.06 0.08 -0.04 3.93 3.61 1f51A1 HIS 183 H 0.31 -0.04 0.02 -0.55 8.41 8.15 1f51A1 HIS 183 HA 0.15 0.27 0.81 -0.75 4.63 5.10 1f51A1 HIS 183 HB2 -0.10 -0.06 0.05 -0.04 3.26 3.12 1f51A1 HIS 183 HB3 -0.27 0.31 0.31 -0.04 3.20 3.51 1f51A1 HIS 183 HD2 -0.04 0.13 0.12 -0.04 6.97 7.14 1f51A1 HIS 183 HE1 0.05 -0.00 0.01 -0.04 7.75 7.76 1f51A1 GLU 184 H 0.32 -0.04 -0.09 -0.55 8.60 8.24 1f51A1 GLU 184 HA 0.43 0.43 0.92 -0.75 4.29 5.30 1f51A1 GLU 184 HB2 0.20 -0.15 0.02 -0.04 2.09 2.12 1f51A1 GLU 184 HB3 0.20 0.05 0.10 -0.04 1.99 2.29 1f51A1 GLU 184 HG2 0.33 0.20 0.10 -0.04 2.34 2.92 1f51A1 GLU 184 HG3 0.30 -0.17 -0.20 -0.04 2.34 2.23 1f51A1 CYS 185 H 0.32 0.38 0.22 -0.55 8.50 8.87 1f51A1 CYS 185 HA 0.02 0.25 0.76 -0.75 4.58 4.86 1f51A1 CYS 185 HB2 0.14 0.07 -0.16 -0.04 2.97 2.97 1f51A1 CYS 185 HB3 0.32 -0.09 -0.04 -0.04 2.97 3.12 1f51A1 LEU 186 H -0.10 0.66 0.32 -0.55 8.37 8.70 1f51A1 LEU 186 HA -0.03 0.39 1.17 -0.75 4.35 5.12 1f51A1 LEU 186 HB2 -0.01 -0.08 0.14 -0.04 1.64 1.65 1f51A1 LEU 186 HB3 -0.02 -0.02 -0.11 -0.04 1.64 1.45 1f51A1 LEU 186 HG 0.03 -0.04 -0.06 -0.04 1.64 1.53 1f51A1 LEU 186 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1f51A1 LEU 186 HD23 0.03 0.05 0.05 -0.04 0.89 0.97 1f51A1 ILE 187 H -0.09 0.47 0.37 -0.55 8.25 8.45 1f51A1 ILE 187 HA -0.22 0.42 1.08 -0.75 4.18 4.70 1f51A1 ILE 187 HB -0.17 -0.12 0.08 -0.04 1.89 1.64 1f51A1 ILE 187 HG12 -1.53 0.11 -0.24 -0.04 1.49 -0.21 1f51A1 ILE 187 HG13 -0.46 -0.08 -0.52 -0.04 1.21 0.11 1f51A1 ILE 187 HG23 -0.11 0.01 -0.04 -0.04 0.93 0.75 1f51A1 ILE 187 HD13 -0.34 -0.01 -0.14 -0.04 0.88 0.35 1f51A1 GLU 188 H -0.05 0.64 0.33 -0.55 8.60 8.98 1f51A1 GLU 188 HA -0.19 0.31 1.12 -0.75 4.29 4.78 1f51A1 GLU 188 HB2 -0.04 -0.08 0.15 -0.04 2.09 2.08 1f51A1 GLU 188 HB3 -0.17 0.00 0.03 -0.04 1.99 1.80 1f51A1 GLU 188 HG2 0.19 0.05 -0.01 -0.04 2.34 2.53 1f51A1 GLU 188 HG3 0.06 -0.05 -0.21 -0.04 2.34 2.10 1f51A1 ILE 189 H -0.21 0.82 0.40 -0.55 8.25 8.71 1f51A1 ILE 189 HA -0.06 0.13 1.17 -0.75 4.18 4.66 1f51A1 ILE 189 HB -0.09 -0.07 0.09 -0.04 1.89 1.78 1f51A1 ILE 189 HG12 0.01 0.06 -0.08 -0.04 1.49 1.43 1f51A1 ILE 189 HG13 -0.06 -0.06 -0.31 -0.04 1.21 0.74 1f51A1 ILE 189 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.68 1f51A1 ILE 189 HD13 -0.04 0.00 -0.11 -0.04 0.88 0.69 1f51A1 GLY 190 H -0.06 0.84 0.39 -0.55 8.43 9.05 1f51A1 GLY 190 HA2 -0.15 0.14 1.18 -0.51 4.01 4.66 1f51A1 GLY 190 HA3 -0.12 -0.00 0.40 -0.51 4.01 3.78 1f51A1 LEU 191 H -0.09 0.63 0.41 -0.55 8.37 8.78 1f51A1 LEU 191 HA 0.03 0.14 1.09 -0.75 4.35 4.86 1f51A1 LEU 191 HB2 -0.07 0.20 0.08 -0.04 1.64 1.81 1f51A1 LEU 191 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.53 1f51A1 LEU 191 HG 0.05 0.09 -0.00 -0.04 1.64 1.74 1f51A1 LEU 191 HD13 -0.00 -0.01 -0.21 -0.04 0.93 0.66 1f51A1 LEU 191 HD23 0.22 -0.02 -0.03 -0.04 0.89 1.02 1f51A1 ASP 192 H 0.10 0.20 0.13 -0.55 8.40 8.29 1f51A1 ASP 192 HA 0.08 0.13 0.80 -0.75 4.63 4.88 1f51A1 ASP 192 HB2 0.05 0.05 0.06 -0.04 2.71 2.83 1f51A1 ASP 192 HB3 0.06 0.06 0.10 -0.04 2.70 2.87