============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 2 0.840 39.930 -10.650 -26.484 -99.200 -91.000 PHE 20 1.000 38.030 -5.732 2.519 -99.200 -91.000 HIS 25 0.900 37.001 -9.352 12.025 -99.200 -91.000 PHE 41 1.000 53.576 6.440 11.272 -99.200 -91.000 HIS 56 0.900 59.393 -4.748 -4.719 -99.200 -91.000 HIS 61 0.900 51.931 1.854 -5.408 -99.200 -91.000 PHE 62 1.000 51.162 1.182 4.686 -99.200 -91.000 TYR 70 0.840 51.265 10.548 8.315 -99.200 -91.000 TYR 77 0.840 64.066 8.214 5.174 -99.200 -91.000 TYR 84 0.840 65.501 -18.041 7.320 -99.200 -91.000 PHE 86 1.000 60.433 -9.842 1.784 -99.200 -91.000 TYR 89 0.840 65.958 -3.780 5.353 -99.200 -91.000 PHE 101 1.000 50.290 -2.755 5.728 -99.200 -91.000 HIS 149 0.900 38.235 -14.161 -5.709 -99.200 -91.000 PHE 150 1.000 40.892 -21.224 -1.898 -99.200 -91.000 TYR 152 0.840 47.014 -15.226 -10.862 -99.200 -91.000 HIS 160 0.900 46.161 -8.021 -0.248 -99.200 -91.000 HIS 165 0.900 45.496 3.755 -3.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x94A1 MET 1 HA 0.05 0.09 0.22 -0.75 4.52 4.12 1x94A1 MET 1 HB2 0.06 -0.49 0.27 -0.04 2.15 1.95 1x94A1 MET 1 HB3 0.08 0.08 0.11 -0.04 2.03 2.26 1x94A1 MET 1 HG2 0.03 0.10 0.06 -0.04 2.63 2.78 1x94A1 MET 1 HG3 0.03 0.05 0.08 -0.04 2.56 2.68 1x94A1 MET 1 HE3 0.03 0.02 0.03 -0.04 2.10 2.14 1x94A1 TYR 2 H 0.11 -0.46 0.30 -0.55 8.29 7.69 1x94A1 TYR 2 HA 0.00 0.16 0.54 -0.75 4.56 4.51 1x94A1 TYR 2 HB2 0.00 0.22 -0.09 -0.04 3.06 3.14 1x94A1 TYR 2 HB3 0.00 -0.04 -0.05 -0.04 2.98 2.85 1x94A1 TYR 2 HD2 0.00 0.03 -0.02 -0.04 7.15 7.11 1x94A1 TYR 2 HE2 0.00 0.02 0.00 -0.04 6.85 6.83 1x94A1 GLN 3 H 0.10 0.01 0.28 -0.55 8.47 8.31 1x94A1 GLN 3 HA -0.04 0.18 0.69 -0.75 4.36 4.43 1x94A1 GLN 3 HB2 0.04 0.02 0.16 -0.04 2.15 2.33 1x94A1 GLN 3 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 1x94A1 GLN 3 HG2 0.08 0.06 0.05 -0.04 2.40 2.55 1x94A1 GLN 3 HG3 0.14 -0.05 0.04 -0.04 2.39 2.48 1x94A1 GLN 3 HE21 0.03 0.05 0.01 -0.04 6.97 7.03 1x94A1 GLN 3 HE22 0.05 0.00 0.02 -0.04 7.69 7.72 1x94A1 ASP 4 H 0.01 0.04 0.05 -0.55 8.40 7.96 1x94A1 ASP 4 HA -0.01 0.11 0.40 -0.75 4.63 4.38 1x94A1 ASP 4 HB2 0.00 0.08 -0.02 -0.04 2.71 2.74 1x94A1 ASP 4 HB3 -0.00 0.06 0.03 -0.04 2.70 2.75 1x94A1 LEU 5 H -0.08 0.04 -0.75 -0.55 8.37 7.04 1x94A1 LEU 5 HA -0.05 0.12 0.45 -0.75 4.35 4.11 1x94A1 LEU 5 HB2 -0.25 0.23 0.06 -0.04 1.64 1.64 1x94A1 LEU 5 HB3 -0.11 0.00 0.01 -0.04 1.64 1.50 1x94A1 LEU 5 HG -0.04 -0.15 -0.14 -0.04 1.64 1.27 1x94A1 LEU 5 HD13 -0.04 0.03 0.03 -0.04 0.93 0.91 1x94A1 LEU 5 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 1x94A1 ILE 6 H -0.14 0.17 -0.16 -0.55 8.25 7.57 1x94A1 ILE 6 HA -0.09 0.04 0.43 -0.75 4.18 3.81 1x94A1 ILE 6 HB -0.06 0.15 0.27 -0.04 1.89 2.21 1x94A1 ILE 6 HG12 -0.14 -0.01 0.09 -0.04 1.49 1.38 1x94A1 ILE 6 HG13 -0.25 0.14 0.21 -0.04 1.21 1.26 1x94A1 ILE 6 HG23 -0.03 -0.00 -0.08 -0.04 0.93 0.78 1x94A1 ILE 6 HD13 -0.03 -0.01 0.05 -0.04 0.88 0.86 1x94A1 ARG 7 H -0.04 0.59 -0.09 -0.55 8.46 8.37 1x94A1 ARG 7 HA -0.02 0.03 0.44 -0.75 4.34 4.04 1x94A1 ARG 7 HB2 -0.01 0.02 0.09 -0.04 1.90 1.95 1x94A1 ARG 7 HB3 -0.01 0.07 0.08 -0.04 1.80 1.90 1x94A1 ARG 7 HG2 -0.01 0.00 -0.12 -0.04 1.67 1.50 1x94A1 ARG 7 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.67 1x94A1 ARG 7 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1x94A1 ARG 7 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1x94A1 SER 8 H -0.03 0.34 -0.43 -0.55 8.46 7.80 1x94A1 SER 8 HA -0.01 0.03 0.45 -0.75 4.49 4.21 1x94A1 SER 8 HB2 -0.02 0.09 0.15 -0.04 3.95 4.13 1x94A1 SER 8 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.88 1x94A1 GLU 9 H -0.03 0.45 -0.22 -0.55 8.60 8.25 1x94A1 GLU 9 HA -0.01 0.03 0.50 -0.75 4.29 4.06 1x94A1 GLU 9 HB2 -0.03 0.17 0.19 -0.04 2.09 2.38 1x94A1 GLU 9 HB3 -0.02 -0.07 0.01 -0.04 1.99 1.87 1x94A1 GLU 9 HG2 -0.04 0.21 0.08 -0.04 2.34 2.55 1x94A1 GLU 9 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 1x94A1 LEU 10 H -0.02 0.46 -0.06 -0.55 8.37 8.20 1x94A1 LEU 10 HA -0.02 0.02 0.39 -0.75 4.35 3.98 1x94A1 LEU 10 HB2 -0.01 0.09 0.21 -0.04 1.64 1.88 1x94A1 LEU 10 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.57 1x94A1 LEU 10 HG -0.01 0.01 0.01 -0.04 1.64 1.61 1x94A1 LEU 10 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.85 1x94A1 LEU 10 HD23 -0.02 0.05 -0.01 -0.04 0.89 0.87 1x94A1 THR 11 H -0.01 0.74 -0.02 -0.55 8.28 8.44 1x94A1 THR 11 HA -0.00 0.03 0.44 -0.75 4.39 4.10 1x94A1 THR 11 HB 0.00 -0.03 0.08 -0.04 4.32 4.33 1x94A1 THR 11 HG23 -0.00 0.07 0.06 -0.04 1.22 1.31 1x94A1 GLU 12 H -0.01 0.41 -0.48 -0.55 8.60 7.97 1x94A1 GLU 12 HA 0.01 0.01 0.46 -0.75 4.29 4.02 1x94A1 GLU 12 HB2 0.01 0.16 0.20 -0.04 2.09 2.42 1x94A1 GLU 12 HB3 -0.02 0.15 0.21 -0.04 1.99 2.30 1x94A1 GLU 12 HG2 -0.04 -0.07 -0.13 -0.04 2.34 2.06 1x94A1 GLU 12 HG3 0.06 -0.01 0.08 -0.04 2.34 2.43 1x94A1 ALA 13 H -0.03 0.51 -0.19 -0.55 8.40 8.15 1x94A1 ALA 13 HA -0.08 -0.03 0.50 -0.75 4.34 3.97 1x94A1 ALA 13 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 1x94A1 ALA 14 H -0.01 0.41 -0.18 -0.55 8.40 8.07 1x94A1 ALA 14 HA 0.00 0.01 0.42 -0.75 4.34 4.02 1x94A1 ALA 14 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 1x94A1 ASP 15 H 0.01 0.53 -0.17 -0.55 8.40 8.22 1x94A1 ASP 15 HA 0.03 0.03 0.43 -0.75 4.63 4.36 1x94A1 ASP 15 HB2 0.03 0.11 0.21 -0.04 2.71 3.03 1x94A1 ASP 15 HB3 0.05 -0.03 0.00 -0.04 2.70 2.68 1x94A1 VAL 16 H -0.00 0.53 -0.04 -0.55 8.24 8.18 1x94A1 VAL 16 HA 0.07 0.06 0.39 -0.75 4.13 3.89 1x94A1 VAL 16 HB -0.09 0.06 0.14 -0.04 2.12 2.19 1x94A1 VAL 16 HG13 -0.05 -0.00 -0.19 -0.04 0.97 0.68 1x94A1 VAL 16 HG23 -0.14 0.06 0.05 -0.04 0.95 0.87 1x94A1 LEU 17 H 0.01 0.58 -0.22 -0.55 8.37 8.19 1x94A1 LEU 17 HA 0.08 -0.02 0.39 -0.75 4.35 4.04 1x94A1 LEU 17 HB2 0.00 -0.00 0.10 -0.04 1.64 1.70 1x94A1 LEU 17 HB3 0.02 0.13 0.17 -0.04 1.64 1.92 1x94A1 LEU 17 HG 0.07 0.01 -0.25 -0.04 1.64 1.43 1x94A1 LEU 17 HD13 0.08 -0.02 0.01 -0.04 0.93 0.96 1x94A1 LEU 17 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1x94A1 GLN 18 H 0.04 0.58 -0.08 -0.55 8.47 8.47 1x94A1 GLN 18 HA 0.05 -0.02 0.39 -0.75 4.36 4.02 1x94A1 GLN 18 HB2 0.03 0.00 0.14 -0.04 2.15 2.28 1x94A1 GLN 18 HB3 0.04 0.12 0.23 -0.04 2.02 2.37 1x94A1 GLN 18 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.33 1x94A1 GLN 18 HG3 0.03 0.01 -0.20 -0.04 2.39 2.19 1x94A1 GLN 18 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 1x94A1 GLN 18 HE22 0.02 0.01 0.04 -0.04 7.69 7.72 1x94A1 LYS 19 H 0.07 0.68 -0.13 -0.55 8.42 8.48 1x94A1 LYS 19 HA 0.04 -0.01 0.41 -0.75 4.32 4.01 1x94A1 LYS 19 HB2 0.07 -0.01 0.12 -0.04 1.87 2.01 1x94A1 LYS 19 HB3 0.10 0.10 0.18 -0.04 1.79 2.14 1x94A1 LYS 19 HG2 0.07 -0.02 -0.09 -0.04 1.46 1.38 1x94A1 LYS 19 HG3 0.05 -0.05 0.08 -0.04 1.46 1.49 1x94A1 LYS 19 HD2 0.07 -0.04 0.04 -0.04 1.69 1.71 1x94A1 LYS 19 HD3 0.09 0.20 0.09 -0.04 1.68 2.02 1x94A1 LYS 19 HE2 0.05 -0.03 0.01 -0.04 2.99 2.97 1x94A1 LYS 19 HE3 0.05 -0.03 0.01 -0.04 2.99 2.98 1x94A1 PHE 20 H 0.21 0.62 -0.06 -0.55 8.34 8.56 1x94A1 PHE 20 HA 0.03 -0.02 0.45 -0.75 4.62 4.32 1x94A1 PHE 20 HB2 0.01 -0.02 0.17 -0.04 3.15 3.26 1x94A1 PHE 20 HB3 0.01 0.13 0.22 -0.04 3.06 3.38 1x94A1 PHE 20 HD2 0.02 0.04 -0.00 -0.04 7.28 7.29 1x94A1 PHE 20 HE2 0.01 0.01 -0.15 -0.04 7.38 7.21 1x94A1 PHE 20 HZ -0.00 0.00 -0.11 -0.04 7.32 7.17 1x94A1 LEU 21 H 0.10 0.59 -0.09 -0.55 8.37 8.42 1x94A1 LEU 21 HA -0.22 0.05 0.52 -0.75 4.35 3.95 1x94A1 LEU 21 HB2 0.01 -0.06 0.09 -0.04 1.64 1.64 1x94A1 LEU 21 HB3 0.10 -0.04 0.06 -0.04 1.64 1.73 1x94A1 LEU 21 HG 0.04 0.23 0.10 -0.04 1.64 1.97 1x94A1 LEU 21 HD13 0.01 -0.02 -0.19 -0.04 0.93 0.69 1x94A1 LEU 21 HD23 0.06 -0.03 -0.10 -0.04 0.89 0.78 1x94A1 SER 22 H -0.03 0.42 -0.34 -0.55 8.46 7.96 1x94A1 SER 22 HA -0.03 0.05 0.53 -0.75 4.49 4.29 1x94A1 SER 22 HB2 -0.00 0.12 0.14 -0.04 3.95 4.17 1x94A1 SER 22 HB3 -0.01 -0.11 0.13 -0.04 3.93 3.89 1x94A1 ASP 23 H -0.13 0.37 -0.32 -0.55 8.40 7.78 1x94A1 ASP 23 HA -0.03 0.11 0.88 -0.75 4.63 4.84 1x94A1 ASP 23 HB2 -0.03 0.10 0.09 -0.04 2.71 2.83 1x94A1 ASP 23 HB3 -0.12 0.11 0.24 -0.04 2.70 2.89 1x94A1 ASP 24 H -0.02 0.24 0.14 -0.55 8.40 8.21 1x94A1 ASP 24 HA -0.06 0.14 0.35 -0.75 4.63 4.30 1x94A1 ASP 24 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 1x94A1 ASP 24 HB3 -0.01 0.02 0.08 -0.04 2.70 2.74 1x94A1 HIS 25 H 0.07 0.08 -0.27 -0.55 8.41 7.74 1x94A1 HIS 25 HA -0.04 0.09 0.41 -0.75 4.63 4.34 1x94A1 HIS 25 HB2 -0.03 0.01 0.09 -0.04 3.26 3.30 1x94A1 HIS 25 HB3 -0.05 0.01 0.05 -0.04 3.20 3.17 1x94A1 HIS 25 HD2 -0.01 0.00 -0.08 -0.04 6.97 6.84 1x94A1 HIS 25 HE1 -0.01 0.04 0.01 -0.04 7.75 7.75 1x94A1 ASN 26 H -0.10 0.24 -0.16 -0.55 8.53 7.96 1x94A1 ASN 26 HA -0.16 0.00 0.45 -0.75 4.76 4.30 1x94A1 ASN 26 HB2 -0.57 0.31 0.26 -0.04 2.88 2.83 1x94A1 ASN 26 HB3 -1.20 -0.06 0.04 -0.04 2.79 1.53 1x94A1 ASN 26 HD21 -0.04 -0.07 0.14 -0.04 7.03 7.02 1x94A1 ASN 26 HD22 -0.46 0.57 0.35 -0.04 7.74 8.15 1x94A1 ILE 27 H -0.19 0.32 -0.16 -0.55 8.25 7.67 1x94A1 ILE 27 HA -0.07 0.01 0.42 -0.75 4.18 3.78 1x94A1 ILE 27 HB -0.08 0.08 0.16 -0.04 1.89 2.01 1x94A1 ILE 27 HG12 -0.06 0.02 0.03 -0.04 1.49 1.45 1x94A1 ILE 27 HG13 -0.05 -0.05 0.03 -0.04 1.21 1.11 1x94A1 ILE 27 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.74 1x94A1 ILE 27 HD13 -0.22 -0.01 0.00 -0.04 0.88 0.62 1x94A1 ALA 28 H -0.11 0.57 -0.11 -0.55 8.40 8.20 1x94A1 ALA 28 HA -0.05 0.03 0.46 -0.75 4.34 4.02 1x94A1 ALA 28 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 1x94A1 GLN 29 H -0.22 0.60 -0.15 -0.55 8.47 8.16 1x94A1 GLN 29 HA -0.12 0.01 0.44 -0.75 4.36 3.93 1x94A1 GLN 29 HB2 -0.13 0.13 0.24 -0.04 2.15 2.34 1x94A1 GLN 29 HB3 -0.08 -0.05 -0.03 -0.04 2.02 1.82 1x94A1 GLN 29 HG2 -0.82 0.19 0.10 -0.04 2.40 1.82 1x94A1 GLN 29 HG3 -0.27 0.02 0.12 -0.04 2.39 2.22 1x94A1 GLN 29 HE21 0.01 -0.03 0.11 -0.04 6.97 7.02 1x94A1 GLN 29 HE22 0.01 0.26 0.19 -0.04 7.69 8.11 1x94A1 ILE 30 H -0.03 0.51 -0.16 -0.55 8.25 8.02 1x94A1 ILE 30 HA 0.04 -0.03 0.36 -0.75 4.18 3.79 1x94A1 ILE 30 HB 0.02 0.21 0.16 -0.04 1.89 2.23 1x94A1 ILE 30 HG12 0.13 -0.09 0.01 -0.04 1.49 1.50 1x94A1 ILE 30 HG13 0.12 0.20 0.07 -0.04 1.21 1.56 1x94A1 ILE 30 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.79 1x94A1 ILE 30 HD13 0.23 -0.02 -0.06 -0.04 0.88 0.99 1x94A1 GLU 31 H -0.02 0.41 -0.26 -0.55 8.60 8.19 1x94A1 GLU 31 HA 0.00 0.03 0.44 -0.75 4.29 4.00 1x94A1 GLU 31 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 1x94A1 GLU 31 HB3 -0.02 0.14 0.15 -0.04 1.99 2.21 1x94A1 GLU 31 HG2 -0.01 0.00 -0.14 -0.04 2.34 2.16 1x94A1 GLU 31 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 1x94A1 ALA 32 H -0.03 0.54 -0.11 -0.55 8.40 8.26 1x94A1 ALA 32 HA -0.01 0.04 0.46 -0.75 4.34 4.07 1x94A1 ALA 32 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1x94A1 ALA 33 H 0.00 0.39 -0.44 -0.55 8.40 7.80 1x94A1 ALA 33 HA 0.02 0.04 0.48 -0.75 4.34 4.13 1x94A1 ALA 33 HB3 0.07 0.03 0.02 -0.04 1.41 1.48 1x94A1 ALA 34 H 0.01 0.48 -0.01 -0.55 8.40 8.33 1x94A1 ALA 34 HA -0.02 0.02 0.35 -0.75 4.34 3.94 1x94A1 ALA 34 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40 1x94A1 LYS 35 H -0.01 0.36 -0.40 -0.55 8.42 7.81 1x94A1 LYS 35 HA -0.03 0.10 0.40 -0.75 4.32 4.04 1x94A1 LYS 35 HB2 -0.01 0.23 0.15 -0.04 1.87 2.20 1x94A1 LYS 35 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 1x94A1 LYS 35 HG2 -0.01 0.04 0.05 -0.04 1.46 1.50 1x94A1 LYS 35 HG3 -0.01 -0.04 0.00 -0.04 1.46 1.37 1x94A1 LYS 35 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1x94A1 LYS 35 HD3 -0.02 -0.01 -0.23 -0.04 1.68 1.39 1x94A1 LYS 35 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1x94A1 LYS 35 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1x94A1 LEU 36 H -0.02 0.38 -0.25 -0.55 8.37 7.93 1x94A1 LEU 36 HA -0.03 0.02 0.35 -0.75 4.35 3.93 1x94A1 LEU 36 HB2 -0.01 0.16 0.17 -0.04 1.64 1.91 1x94A1 LEU 36 HB3 -0.02 -0.05 -0.10 -0.04 1.64 1.43 1x94A1 LEU 36 HG -0.01 0.19 0.11 -0.04 1.64 1.89 1x94A1 LEU 36 HD13 0.01 -0.05 -0.09 -0.04 0.93 0.75 1x94A1 LEU 36 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 1x94A1 ILE 37 H -0.10 0.43 -0.22 -0.55 8.25 7.82 1x94A1 ILE 37 HA -0.26 0.04 0.34 -0.75 4.18 3.55 1x94A1 ILE 37 HB -0.27 0.08 0.02 -0.04 1.89 1.68 1x94A1 ILE 37 HG12 -0.10 -0.04 -0.10 -0.04 1.49 1.21 1x94A1 ILE 37 HG13 -0.04 -0.02 -0.06 -0.04 1.21 1.06 1x94A1 ILE 37 HG23 -1.04 0.00 -0.24 -0.04 0.93 -0.39 1x94A1 ILE 37 HD13 0.09 -0.02 -0.17 -0.04 0.88 0.74 1x94A1 ALA 38 H -0.21 0.54 -0.21 -0.55 8.40 7.97 1x94A1 ALA 38 HA -0.25 0.02 0.36 -0.75 4.34 3.71 1x94A1 ALA 38 HB3 -0.07 0.02 0.02 -0.04 1.41 1.35 1x94A1 ASP 39 H -0.08 0.59 -0.19 -0.55 8.40 8.17 1x94A1 ASP 39 HA -0.01 0.01 0.40 -0.75 4.63 4.28 1x94A1 ASP 39 HB2 -0.03 0.14 0.16 -0.04 2.71 2.93 1x94A1 ASP 39 HB3 -0.01 -0.06 0.00 -0.04 2.70 2.58 1x94A1 SER 40 H -0.09 0.45 -0.21 -0.55 8.46 8.06 1x94A1 SER 40 HA 0.01 0.03 0.35 -0.75 4.49 4.13 1x94A1 SER 40 HB2 -0.04 -0.00 0.10 -0.04 3.95 3.97 1x94A1 SER 40 HB3 -0.15 0.12 0.12 -0.04 3.93 3.98 1x94A1 PHE 41 H -0.05 0.61 -0.18 -0.55 8.34 8.16 1x94A1 PHE 41 HA -0.05 0.13 0.34 -0.75 4.62 4.29 1x94A1 PHE 41 HB2 -0.11 0.14 0.17 -0.04 3.15 3.31 1x94A1 PHE 41 HB3 -0.10 -0.03 -0.01 -0.04 3.06 2.89 1x94A1 PHE 41 HD2 -0.27 0.04 -0.14 -0.04 7.28 6.87 1x94A1 PHE 41 HE2 -0.41 -0.01 -0.05 -0.04 7.38 6.86 1x94A1 PHE 41 HZ -0.23 -0.13 -0.14 -0.04 7.32 6.79 1x94A1 LYS 42 H 0.10 0.54 -0.24 -0.55 8.42 8.27 1x94A1 LYS 42 HA 0.05 0.03 0.46 -0.75 4.32 4.11 1x94A1 LYS 42 HB2 0.03 0.12 0.18 -0.04 1.87 2.17 1x94A1 LYS 42 HB3 0.03 -0.12 0.19 -0.04 1.79 1.84 1x94A1 LYS 42 HG2 0.05 -0.05 0.04 -0.04 1.46 1.46 1x94A1 LYS 42 HG3 0.06 0.12 0.05 -0.04 1.46 1.66 1x94A1 LYS 42 HD2 0.02 -0.09 0.03 -0.04 1.69 1.62 1x94A1 LYS 42 HD3 0.03 -0.05 0.00 -0.04 1.68 1.63 1x94A1 LYS 42 HE2 0.02 0.07 -0.10 -0.04 2.99 2.94 1x94A1 LYS 42 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.90 1x94A1 GLN 43 H 0.06 0.47 -0.65 -0.55 8.47 7.81 1x94A1 GLN 43 HA 0.02 0.08 0.80 -0.75 4.36 4.51 1x94A1 GLN 43 HB2 0.02 -0.09 0.19 -0.04 2.15 2.24 1x94A1 GLN 43 HB3 0.02 -0.05 -0.03 -0.04 2.02 1.93 1x94A1 GLN 43 HG2 0.02 -0.13 -0.04 -0.04 2.40 2.21 1x94A1 GLN 43 HG3 0.04 0.28 0.13 -0.04 2.39 2.80 1x94A1 GLN 43 HE21 0.03 0.04 -0.01 -0.04 6.97 6.98 1x94A1 GLN 43 HE22 0.02 -0.07 0.11 -0.04 7.69 7.70 1x94A1 GLY 44 H 0.04 0.44 0.00 -0.55 8.43 8.37 1x94A1 GLY 44 HA2 0.01 0.05 0.36 -0.51 4.01 3.92 1x94A1 GLY 44 HA3 0.01 -0.05 0.48 -0.51 4.01 3.95 1x94A1 GLY 45 H 0.09 0.54 -0.13 -0.55 8.43 8.38 1x94A1 GLY 45 HA2 0.07 0.04 0.34 -0.51 4.01 3.95 1x94A1 GLY 45 HA3 0.09 0.04 0.15 -0.51 4.01 3.78 1x94A1 LYS 46 H 0.10 0.14 0.22 -0.55 8.42 8.33 1x94A1 LYS 46 HA 0.25 0.27 0.81 -0.75 4.32 4.90 1x94A1 LYS 46 HB2 0.11 -0.01 0.01 -0.04 1.87 1.93 1x94A1 LYS 46 HB3 0.08 0.17 -0.07 -0.04 1.79 1.93 1x94A1 LYS 46 HG2 0.06 0.05 -0.05 -0.04 1.46 1.49 1x94A1 LYS 46 HG3 0.08 -0.15 -0.06 -0.04 1.46 1.29 1x94A1 LYS 46 HD2 0.09 -0.11 -0.21 -0.04 1.69 1.41 1x94A1 LYS 46 HD3 0.10 0.05 -0.10 -0.04 1.68 1.68 1x94A1 LYS 46 HE2 0.06 -0.08 -0.07 -0.04 2.99 2.86 1x94A1 LYS 46 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.97 1x94A1 VAL 47 H 0.15 0.75 0.41 -0.55 8.24 9.00 1x94A1 VAL 47 HA 0.08 0.25 1.12 -0.75 4.13 4.83 1x94A1 VAL 47 HB -0.03 -0.03 0.14 -0.04 2.12 2.16 1x94A1 VAL 47 HG13 0.14 -0.04 -0.27 -0.04 0.97 0.76 1x94A1 VAL 47 HG23 -0.08 0.01 -0.11 -0.04 0.95 0.73 1x94A1 LEU 48 H 0.11 0.77 0.42 -0.55 8.37 9.12 1x94A1 LEU 48 HA 0.09 0.33 1.01 -0.75 4.35 5.03 1x94A1 LEU 48 HB2 0.10 -0.07 0.18 -0.04 1.64 1.81 1x94A1 LEU 48 HB3 0.12 -0.05 0.00 -0.04 1.64 1.68 1x94A1 LEU 48 HG 0.09 0.05 -0.17 -0.04 1.64 1.58 1x94A1 LEU 48 HD13 0.11 -0.01 -0.13 -0.04 0.93 0.86 1x94A1 LEU 48 HD23 0.15 0.03 -0.15 -0.04 0.89 0.87 1x94A1 SER 49 H 0.07 0.56 0.32 -0.55 8.46 8.87 1x94A1 SER 49 HA 0.16 0.38 1.21 -0.75 4.49 5.49 1x94A1 SER 49 HB2 0.23 -0.15 0.14 -0.04 3.95 4.13 1x94A1 SER 49 HB3 0.37 0.01 -0.01 -0.04 3.93 4.26 1x94A1 CYS 50 H -0.03 0.51 0.40 -0.55 8.50 8.84 1x94A1 CYS 50 HA -0.26 0.02 0.57 -0.75 4.58 4.15 1x94A1 CYS 50 HB2 -1.63 -0.09 0.04 -0.04 2.97 1.25 1x94A1 CYS 50 HB3 -0.68 0.18 0.02 -0.04 2.97 2.45 1x94A1 GLY 51 H -0.19 0.37 0.25 -0.55 8.43 8.31 1x94A1 GLY 51 HA2 -0.02 0.24 0.60 -0.51 4.01 4.32 1x94A1 GLY 51 HA3 0.00 0.07 0.15 -0.51 4.01 3.73 1x94A1 ASN 52 H 0.06 0.22 0.10 -0.55 8.53 8.37 1x94A1 ASN 52 HA 0.11 0.25 1.13 -0.75 4.76 5.49 1x94A1 ASN 52 HB2 0.05 -0.04 0.27 -0.04 2.88 3.12 1x94A1 ASN 52 HB3 0.04 0.07 0.12 -0.04 2.79 2.98 1x94A1 ASN 52 HD21 0.20 -0.06 -0.08 -0.04 7.03 7.05 1x94A1 ASN 52 HD22 0.09 -0.02 0.05 -0.04 7.74 7.81 1x94A1 GLY 53 H 0.10 0.22 0.07 -0.55 8.43 8.27 1x94A1 GLY 53 HA2 0.09 0.06 0.47 -0.51 4.01 4.11 1x94A1 GLY 53 HA3 0.04 0.22 0.44 -0.51 4.01 4.20 1x94A1 GLY 54 H 0.04 0.24 0.12 -0.55 8.43 8.28 1x94A1 GLY 54 HA2 0.00 0.12 0.41 -0.51 4.01 4.03 1x94A1 GLY 54 HA3 -0.01 0.18 0.48 -0.51 4.01 4.15 1x94A1 SER 55 H 0.04 0.75 -1.31 -0.55 8.46 7.38 1x94A1 SER 55 HA 0.03 0.20 0.67 -0.75 4.49 4.64 1x94A1 SER 55 HB2 0.03 -0.12 -0.02 -0.04 3.95 3.81 1x94A1 SER 55 HB3 0.02 0.09 0.07 -0.04 3.93 4.07 1x94A1 HIS 56 H 0.12 -0.07 -0.48 -0.55 8.41 7.44 1x94A1 HIS 56 HA -0.02 0.20 0.34 -0.75 4.63 4.40 1x94A1 HIS 56 HB2 0.02 -0.18 0.08 -0.04 3.26 3.14 1x94A1 HIS 56 HB3 -0.01 -0.09 0.05 -0.04 3.20 3.11 1x94A1 HIS 56 HD2 -0.03 -0.02 0.08 -0.04 6.97 6.96 1x94A1 HIS 56 HE1 -0.01 0.06 -0.03 -0.04 7.75 7.72 1x94A1 CYS 57 H -0.03 -0.02 -0.38 -0.55 8.50 7.52 1x94A1 CYS 57 HA -0.36 0.18 0.38 -0.75 4.58 4.02 1x94A1 CYS 57 HB2 -0.07 0.05 -0.02 -0.04 2.97 2.89 1x94A1 CYS 57 HB3 -0.28 0.11 -0.06 -0.04 2.97 2.70 1x94A1 ASP 58 H 0.00 0.09 -0.40 -0.55 8.40 7.55 1x94A1 ASP 58 HA 0.18 0.10 0.36 -0.75 4.63 4.52 1x94A1 ASP 58 HB2 0.04 0.02 0.04 -0.04 2.71 2.77 1x94A1 ASP 58 HB3 0.05 0.07 -0.08 -0.04 2.70 2.70 1x94A1 ALA 59 H 0.03 0.40 -0.37 -0.55 8.40 7.91 1x94A1 ALA 59 HA 0.16 0.07 0.27 -0.75 4.34 4.08 1x94A1 ALA 59 HB3 0.04 0.04 -0.14 -0.04 1.41 1.31 1x94A1 MET 60 H -0.09 0.19 -0.59 -0.55 8.47 7.44 1x94A1 MET 60 HA -0.05 0.03 0.44 -0.75 4.52 4.18 1x94A1 MET 60 HB2 -0.32 -0.05 0.21 -0.04 2.15 1.95 1x94A1 MET 60 HB3 -0.24 0.01 -0.06 -0.04 2.03 1.69 1x94A1 MET 60 HG2 -0.20 -0.00 -0.03 -0.04 2.63 2.35 1x94A1 MET 60 HG3 -0.44 -0.07 -0.05 -0.04 2.56 1.96 1x94A1 MET 60 HE3 -0.12 0.00 -0.04 -0.04 2.10 1.91 1x94A1 HIS 61 H -0.05 0.75 0.02 -0.55 8.41 8.58 1x94A1 HIS 61 HA 0.03 0.02 0.37 -0.75 4.63 4.30 1x94A1 HIS 61 HB2 0.05 0.01 0.18 -0.04 3.26 3.46 1x94A1 HIS 61 HB3 0.10 0.02 -0.08 -0.04 3.20 3.19 1x94A1 HIS 61 HD2 0.03 0.03 -0.02 -0.04 6.97 6.96 1x94A1 HIS 61 HE1 0.01 -0.05 -0.09 -0.04 7.75 7.57 1x94A1 PHE 62 H 0.28 0.55 -0.14 -0.55 8.34 8.48 1x94A1 PHE 62 HA 0.01 0.05 0.26 -0.75 4.62 4.18 1x94A1 PHE 62 HB2 -0.04 -0.02 0.02 -0.04 3.15 3.08 1x94A1 PHE 62 HB3 -0.06 0.05 0.01 -0.04 3.06 3.02 1x94A1 PHE 62 HD2 -0.23 -0.02 -0.10 -0.04 7.28 6.89 1x94A1 PHE 62 HE2 -0.56 0.02 -0.15 -0.04 7.38 6.65 1x94A1 PHE 62 HZ -0.52 0.05 -0.16 -0.04 7.32 6.65 1x94A1 ALA 63 H 0.07 0.35 -0.34 -0.55 8.40 7.93 1x94A1 ALA 63 HA -0.20 0.07 0.29 -0.75 4.34 3.74 1x94A1 ALA 63 HB3 -0.02 0.04 -0.21 -0.04 1.41 1.18 1x94A1 GLU 64 H -0.00 0.51 -0.06 -0.55 8.60 8.50 1x94A1 GLU 64 HA -0.02 0.06 0.49 -0.75 4.29 4.07 1x94A1 GLU 64 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 1x94A1 GLU 64 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.03 1x94A1 GLU 64 HG2 0.05 0.22 0.22 -0.04 2.34 2.79 1x94A1 GLU 64 HG3 0.05 -0.02 -0.11 -0.04 2.34 2.22 1x94A1 GLU 65 H 0.03 0.60 -0.27 -0.55 8.60 8.41 1x94A1 GLU 65 HA 0.03 -0.01 0.41 -0.75 4.29 3.96 1x94A1 GLU 65 HB2 0.11 0.23 0.04 -0.04 2.09 2.43 1x94A1 GLU 65 HB3 0.07 0.07 -0.05 -0.04 1.99 2.04 1x94A1 GLU 65 HG2 0.11 -0.06 -0.07 -0.04 2.34 2.28 1x94A1 GLU 65 HG3 0.05 0.01 0.01 -0.04 2.34 2.38 1x94A1 LEU 66 H -0.08 0.31 -0.43 -0.55 8.37 7.62 1x94A1 LEU 66 HA 0.13 0.08 0.53 -0.75 4.35 4.34 1x94A1 LEU 66 HB2 -0.15 0.10 0.16 -0.04 1.64 1.71 1x94A1 LEU 66 HB3 0.04 -0.01 -0.15 -0.04 1.64 1.48 1x94A1 LEU 66 HG -0.73 0.16 -0.02 -0.04 1.64 1.00 1x94A1 LEU 66 HD13 -0.70 -0.03 -0.16 -0.04 0.93 -0.00 1x94A1 LEU 66 HD23 -0.05 -0.00 -0.08 -0.04 0.89 0.71 1x94A1 THR 67 H -0.00 0.48 0.04 -0.55 8.28 8.25 1x94A1 THR 67 HA 0.04 0.09 0.39 -0.75 4.39 4.15 1x94A1 THR 67 HB 0.03 0.01 0.18 -0.04 4.32 4.50 1x94A1 THR 67 HG23 0.18 0.01 -0.03 -0.04 1.22 1.34 1x94A1 GLY 68 H 0.00 0.41 -0.23 -0.55 8.43 8.07 1x94A1 GLY 68 HA2 -0.02 -0.00 0.38 -0.51 4.01 3.86 1x94A1 GLY 68 HA3 -0.03 0.02 0.29 -0.51 4.01 3.79 1x94A1 ARG 69 H -0.08 0.29 -0.31 -0.55 8.46 7.82 1x94A1 ARG 69 HA -0.26 0.06 0.61 -0.75 4.34 4.00 1x94A1 ARG 69 HB2 -0.37 0.12 0.09 -0.04 1.90 1.70 1x94A1 ARG 69 HB3 -0.66 -0.03 0.10 -0.04 1.80 1.17 1x94A1 ARG 69 HG2 -0.14 -0.07 0.01 -0.04 1.67 1.42 1x94A1 ARG 69 HG3 -0.09 -0.09 -0.00 -0.04 1.67 1.44 1x94A1 ARG 69 HD2 0.05 0.22 0.06 -0.04 3.22 3.51 1x94A1 ARG 69 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1x94A1 TYR 70 H -0.06 0.34 -0.23 -0.55 8.29 7.79 1x94A1 TYR 70 HA -0.09 0.17 0.84 -0.75 4.56 4.73 1x94A1 TYR 70 HB2 -0.32 0.02 0.04 -0.04 3.06 2.76 1x94A1 TYR 70 HB3 -0.31 0.04 0.13 -0.04 2.98 2.80 1x94A1 TYR 70 HD2 -0.03 0.12 0.00 -0.04 7.15 7.20 1x94A1 TYR 70 HE2 0.06 0.01 -0.06 -0.04 6.85 6.82 1x94A1 ARG 71 H -0.07 0.15 -0.08 -0.55 8.46 7.92 1x94A1 ARG 71 HA -0.06 0.18 0.60 -0.75 4.34 4.31 1x94A1 ARG 71 HB2 -0.02 0.44 0.23 -0.04 1.90 2.51 1x94A1 ARG 71 HB3 -0.04 -0.12 0.04 -0.04 1.80 1.64 1x94A1 ARG 71 HG2 -0.06 0.04 0.10 -0.04 1.67 1.71 1x94A1 ARG 71 HG3 0.02 -0.01 0.10 -0.04 1.67 1.73 1x94A1 ARG 71 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.08 1x94A1 ARG 71 HD3 0.04 -0.06 0.01 -0.04 3.22 3.17 1x94A1 GLU 72 H -0.06 0.05 -0.09 -0.55 8.60 7.95 1x94A1 GLU 72 HA -0.04 -0.09 0.38 -0.75 4.29 3.79 1x94A1 GLU 72 HB2 -0.04 0.00 -0.04 -0.04 2.09 1.98 1x94A1 GLU 72 HB3 -0.05 -0.05 0.08 -0.04 1.99 1.94 1x94A1 GLU 72 HG2 -0.07 -0.02 0.02 -0.04 2.34 2.23 1x94A1 GLU 72 HG3 -0.09 -0.04 -0.02 -0.04 2.34 2.15 1x94A1 ASN 73 H -0.04 0.04 0.20 -0.55 8.53 8.19 1x94A1 ASN 73 HA -0.04 -0.06 0.32 -0.75 4.76 4.23 1x94A1 ASN 73 HB2 -0.02 0.19 -0.17 -0.04 2.88 2.83 1x94A1 ASN 73 HB3 -0.02 -0.01 0.21 -0.04 2.79 2.93 1x94A1 ASN 73 HD21 -0.02 -0.06 0.01 -0.04 7.03 6.92 1x94A1 ASN 73 HD22 -0.02 0.02 0.03 -0.04 7.74 7.74 1x94A1 ARG 74 H -0.06 0.47 -0.21 -0.55 8.46 8.10 1x94A1 ARG 74 HA -0.05 0.12 0.84 -0.75 4.34 4.49 1x94A1 ARG 74 HB2 -0.08 0.08 -0.10 -0.04 1.90 1.76 1x94A1 ARG 74 HB3 -0.11 0.06 -0.07 -0.04 1.80 1.64 1x94A1 ARG 74 HG2 -0.07 -0.04 0.03 -0.04 1.67 1.55 1x94A1 ARG 74 HG3 -0.04 0.01 -0.27 -0.04 1.67 1.32 1x94A1 ARG 74 HD2 -0.14 -0.10 -0.01 -0.04 3.22 2.93 1x94A1 ARG 74 HD3 -0.10 0.19 0.05 -0.04 3.22 3.31 1x94A1 PRO 75 HA -0.10 -0.01 0.55 -0.51 4.44 4.37 1x94A1 PRO 75 HB2 -0.06 -0.01 0.02 -0.04 2.28 2.19 1x94A1 PRO 75 HB3 -0.05 -0.05 0.09 -0.04 2.02 1.97 1x94A1 PRO 75 HG2 -0.05 0.11 0.05 -0.04 2.03 2.10 1x94A1 PRO 75 HG3 -0.03 -0.01 0.06 -0.04 2.03 2.01 1x94A1 PRO 75 HD2 -0.05 0.17 0.22 -0.04 3.68 3.98 1x94A1 PRO 75 HD3 -0.04 0.07 0.06 -0.04 3.65 3.70 1x94A1 GLY 76 H -0.17 -0.03 0.16 -0.55 8.43 7.85 1x94A1 GLY 76 HA2 -0.25 -0.08 0.32 -0.51 4.01 3.49 1x94A1 GLY 76 HA3 -0.11 0.11 0.39 -0.51 4.01 3.90 1x94A1 TYR 77 H 0.03 0.17 0.11 -0.55 8.29 8.04 1x94A1 TYR 77 HA -0.04 0.27 0.95 -0.75 4.56 4.98 1x94A1 TYR 77 HB2 0.00 -0.04 0.02 -0.04 3.06 3.01 1x94A1 TYR 77 HB3 -0.01 0.02 -0.03 -0.04 2.98 2.92 1x94A1 TYR 77 HD2 -0.00 0.01 0.00 -0.04 7.15 7.12 1x94A1 TYR 77 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.76 1x94A1 PRO 78 HA -0.14 0.23 0.48 -0.51 4.44 4.50 1x94A1 PRO 78 HB2 -0.09 -0.13 -0.24 -0.04 2.28 1.77 1x94A1 PRO 78 HB3 -0.79 0.06 -0.00 -0.04 2.02 1.24 1x94A1 PRO 78 HG2 -0.09 -0.03 -0.28 -0.04 2.03 1.59 1x94A1 PRO 78 HG3 -0.25 0.22 -0.05 -0.04 2.03 1.90 1x94A1 PRO 78 HD2 0.05 -0.09 0.17 -0.04 3.68 3.77 1x94A1 PRO 78 HD3 -0.04 0.33 0.06 -0.04 3.65 3.95 1x94A1 GLY 79 H 0.05 0.13 -0.14 -0.55 8.43 7.93 1x94A1 GLY 79 HA2 0.03 0.27 1.05 -0.51 4.01 4.85 1x94A1 GLY 79 HA3 -0.06 -0.05 0.31 -0.51 4.01 3.70 1x94A1 ILE 80 H 0.04 0.81 0.37 -0.55 8.25 8.92 1x94A1 ILE 80 HA -0.03 0.12 0.99 -0.75 4.18 4.51 1x94A1 ILE 80 HB 0.11 0.01 0.06 -0.04 1.89 2.03 1x94A1 ILE 80 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.35 1x94A1 ILE 80 HG13 0.09 0.03 -0.47 -0.04 1.21 0.83 1x94A1 ILE 80 HG23 0.08 0.01 -0.09 -0.04 0.93 0.89 1x94A1 ILE 80 HD13 0.14 -0.00 -0.07 -0.04 0.88 0.91 1x94A1 ALA 81 H -0.03 0.14 0.16 -0.55 8.40 8.12 1x94A1 ALA 81 HA -0.01 0.16 0.79 -0.75 4.34 4.54 1x94A1 ALA 81 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 1x94A1 ILE 82 H -0.11 0.29 0.17 -0.55 8.25 8.05 1x94A1 ILE 82 HA -0.38 0.32 0.72 -0.75 4.18 4.08 1x94A1 ILE 82 HB -0.26 -0.11 0.15 -0.04 1.89 1.63 1x94A1 ILE 82 HG12 -0.26 0.08 -0.18 -0.04 1.49 1.10 1x94A1 ILE 82 HG13 -0.11 0.20 -0.06 -0.04 1.21 1.20 1x94A1 ILE 82 HG23 -0.22 -0.01 0.01 -0.04 0.93 0.67 1x94A1 ILE 82 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.77 1x94A1 ASP 98 HA -0.21 -0.14 0.21 -0.75 4.63 3.73 1x94A1 ASP 98 HB2 -0.13 0.04 0.06 -0.04 2.71 2.64 1x94A1 ASP 98 HB3 -0.28 0.09 -0.07 -0.04 2.70 2.40 1x94A1 TYR 99 H -0.00 0.30 0.13 -0.55 8.29 8.16 1x94A1 TYR 99 HA -0.02 0.14 0.85 -0.75 4.56 4.78 1x94A1 TYR 99 HB2 -0.02 0.06 0.04 -0.04 3.06 3.10 1x94A1 TYR 99 HB3 0.00 0.01 0.15 -0.04 2.98 3.10 1x94A1 TYR 99 HD2 -0.00 -0.04 -0.03 -0.04 7.15 7.04 1x94A1 TYR 99 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 1x94A1 VAL 100 H -0.14 0.15 0.10 -0.55 8.24 7.80 1x94A1 VAL 100 HA 0.03 0.18 0.51 -0.75 4.13 4.10 1x94A1 VAL 100 HB -0.49 -0.09 1.55 -0.04 2.12 3.04 1x94A1 VAL 100 HG13 -0.03 0.03 -0.02 -0.04 0.97 0.90 1x94A1 VAL 100 HG23 -0.13 0.03 0.05 -0.04 0.95 0.85 1x94A1 PHE 101 H -0.29 0.05 -0.22 -0.55 8.34 7.33 1x94A1 PHE 101 HA 0.05 0.14 0.39 -0.75 4.62 4.45 1x94A1 PHE 101 HB2 0.01 0.12 -0.11 -0.04 3.15 3.13 1x94A1 PHE 101 HB3 0.03 0.09 -0.10 -0.04 3.06 3.05 1x94A1 PHE 101 HD2 -0.03 0.01 -0.30 -0.04 7.28 6.92 1x94A1 PHE 101 HE2 -0.07 0.00 -0.05 -0.04 7.38 7.22 1x94A1 PHE 101 HZ -0.08 0.11 0.08 -0.04 7.32 7.39 1x94A1 SER 102 H 0.17 0.03 -0.34 -0.55 8.46 7.77 1x94A1 SER 102 HA 0.16 0.12 0.34 -0.75 4.49 4.36 1x94A1 SER 102 HB2 0.18 0.10 -0.12 -0.04 3.95 4.07 1x94A1 SER 102 HB3 0.16 -0.11 -0.30 -0.04 3.93 3.63 1x94A1 ARG 103 H 0.17 0.45 -0.26 -0.55 8.46 8.26 1x94A1 ARG 103 HA 0.08 0.06 0.39 -0.75 4.34 4.11 1x94A1 ARG 103 HB2 0.12 0.12 0.20 -0.04 1.90 2.29 1x94A1 ARG 103 HB3 0.09 -0.02 -0.01 -0.04 1.80 1.82 1x94A1 ARG 103 HG2 0.02 -0.01 0.04 -0.04 1.67 1.68 1x94A1 ARG 103 HG3 0.09 0.03 0.09 -0.04 1.67 1.83 1x94A1 ARG 103 HD2 0.06 -0.05 -0.04 -0.04 3.22 3.15 1x94A1 ARG 103 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 1x94A1 TYR 104 H 0.28 0.25 -0.40 -0.55 8.29 7.87 1x94A1 TYR 104 HA 0.06 0.07 0.50 -0.75 4.56 4.43 1x94A1 TYR 104 HB2 0.12 0.05 0.13 -0.04 3.06 3.33 1x94A1 TYR 104 HB3 0.11 0.07 0.03 -0.04 2.98 3.15 1x94A1 TYR 104 HD2 0.06 0.01 -0.09 -0.04 7.15 7.09 1x94A1 TYR 104 HE2 0.04 0.03 -0.06 -0.04 6.85 6.81 1x94A1 VAL 105 H 0.20 0.36 -0.14 -0.55 8.24 8.10 1x94A1 VAL 105 HA 0.10 0.02 0.33 -0.75 4.13 3.82 1x94A1 VAL 105 HB 0.10 0.07 0.08 -0.04 2.12 2.33 1x94A1 VAL 105 HG13 0.06 0.02 -0.27 -0.04 0.97 0.74 1x94A1 VAL 105 HG23 0.13 0.08 0.01 -0.04 0.95 1.13 1x94A1 GLU 106 H 0.06 0.36 -0.27 -0.55 8.60 8.22 1x94A1 GLU 106 HA 0.02 0.09 0.28 -0.75 4.29 3.93 1x94A1 GLU 106 HB2 0.02 0.06 0.06 -0.04 2.09 2.19 1x94A1 GLU 106 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 1x94A1 GLU 106 HG2 0.04 -0.01 -0.03 -0.04 2.34 2.30 1x94A1 GLU 106 HG3 0.06 0.39 0.09 -0.04 2.34 2.85 1x94A1 ALA 107 H -0.04 0.21 -0.36 -0.55 8.40 7.65 1x94A1 ALA 107 HA -0.05 0.09 0.60 -0.75 4.34 4.23 1x94A1 ALA 107 HB3 -0.13 -0.04 0.10 -0.04 1.41 1.30 1x94A1 VAL 108 H -0.21 0.48 0.08 -0.55 8.24 8.04 1x94A1 VAL 108 HA -0.08 0.23 0.95 -0.75 4.13 4.47 1x94A1 VAL 108 HB -0.08 -0.02 0.07 -0.04 2.12 2.05 1x94A1 VAL 108 HG13 -0.38 -0.03 -0.08 -0.04 0.97 0.44 1x94A1 VAL 108 HG23 -0.19 0.04 -0.15 -0.04 0.95 0.62 1x94A1 GLY 109 H -0.03 0.34 -0.04 -0.55 8.43 8.15 1x94A1 GLY 109 HA2 0.03 -0.01 0.46 -0.51 4.01 3.98 1x94A1 GLY 109 HA3 0.03 0.00 0.29 -0.51 4.01 3.82 1x94A1 ALA 110 H 0.03 0.15 0.16 -0.55 8.40 8.20 1x94A1 ALA 110 HA 0.01 0.14 0.69 -0.75 4.34 4.43 1x94A1 ALA 110 HB3 0.01 0.02 -0.04 -0.04 1.41 1.37 1x94A1 LYS 111 H 0.01 0.09 0.15 -0.55 8.42 8.12 1x94A1 LYS 111 HA 0.02 0.20 0.34 -0.75 4.32 4.12 1x94A1 LYS 111 HB2 0.01 0.05 0.22 -0.04 1.87 2.12 1x94A1 LYS 111 HB3 0.01 -0.07 0.16 -0.04 1.79 1.85 1x94A1 LYS 111 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.35 1x94A1 LYS 111 HG3 0.01 0.07 -0.02 -0.04 1.46 1.49 1x94A1 LYS 111 HD2 0.01 -0.07 0.08 -0.04 1.69 1.67 1x94A1 LYS 111 HD3 0.01 0.10 0.21 -0.04 1.68 1.97 1x94A1 LYS 111 HE2 0.01 0.05 0.08 -0.04 2.99 3.08 1x94A1 LYS 111 HE3 0.01 -0.06 0.05 -0.04 2.99 2.94 1x94A1 GLY 112 H 0.02 0.51 0.35 -0.55 8.43 8.76 1x94A1 GLY 112 HA2 0.02 -0.06 0.46 -0.51 4.01 3.91 1x94A1 GLY 112 HA3 0.02 0.12 0.61 -0.51 4.01 4.26 1x94A1 ASP 113 H 0.03 0.48 -0.20 -0.55 8.40 8.16 1x94A1 ASP 113 HA 0.05 0.03 0.66 -0.75 4.63 4.61 1x94A1 ASP 113 HB2 0.04 0.13 0.16 -0.04 2.71 3.00 1x94A1 ASP 113 HB3 0.06 -0.07 0.11 -0.04 2.70 2.76 1x94A1 VAL 114 H 0.06 0.61 0.42 -0.55 8.24 8.77 1x94A1 VAL 114 HA 0.04 0.31 1.03 -0.75 4.13 4.76 1x94A1 VAL 114 HB 0.03 -0.03 0.03 -0.04 2.12 2.10 1x94A1 VAL 114 HG13 0.10 -0.04 -0.33 -0.04 0.97 0.65 1x94A1 VAL 114 HG23 -0.02 0.01 -0.28 -0.04 0.95 0.63 1x94A1 LEU 115 H 0.06 0.62 0.30 -0.55 8.37 8.80 1x94A1 LEU 115 HA 0.09 0.22 0.91 -0.75 4.35 4.82 1x94A1 LEU 115 HB2 0.05 0.05 0.02 -0.04 1.64 1.73 1x94A1 LEU 115 HB3 0.03 -0.07 0.18 -0.04 1.64 1.74 1x94A1 LEU 115 HG 0.02 -0.02 -0.30 -0.04 1.64 1.30 1x94A1 LEU 115 HD13 0.05 0.01 -0.10 -0.04 0.93 0.86 1x94A1 LEU 115 HD23 0.02 -0.01 -0.29 -0.04 0.89 0.57 1x94A1 PHE 116 H 0.20 0.89 0.35 -0.55 8.34 9.22 1x94A1 PHE 116 HA -0.03 0.18 0.95 -0.75 4.62 4.97 1x94A1 PHE 116 HB2 0.18 0.07 -0.12 -0.04 3.15 3.24 1x94A1 PHE 116 HB3 0.12 -0.12 0.13 -0.04 3.06 3.15 1x94A1 PHE 116 HD2 -0.07 -0.03 -0.14 -0.04 7.28 6.99 1x94A1 PHE 116 HE2 -0.37 -0.03 -0.16 -0.04 7.38 6.78 1x94A1 PHE 116 HZ -0.49 -0.01 -0.16 -0.04 7.32 6.62 1x94A1 GLY 117 H -0.33 0.86 0.38 -0.55 8.43 8.79 1x94A1 GLY 117 HA2 -0.14 0.22 1.13 -0.51 4.01 4.70 1x94A1 GLY 117 HA3 -0.15 -0.01 0.31 -0.51 4.01 3.64 1x94A1 LEU 118 H -0.14 0.57 0.40 -0.55 8.37 8.66 1x94A1 LEU 118 HA -0.30 0.32 1.10 -0.75 4.35 4.72 1x94A1 LEU 118 HB2 -0.07 -0.07 0.19 -0.04 1.64 1.65 1x94A1 LEU 118 HB3 -0.12 -0.05 0.04 -0.04 1.64 1.48 1x94A1 LEU 118 HG -0.37 0.04 -0.49 -0.04 1.64 0.78 1x94A1 LEU 118 HD13 0.06 0.03 -0.16 -0.04 0.93 0.81 1x94A1 LEU 118 HD23 -0.26 0.01 -0.08 -0.04 0.89 0.51 1x94A1 SER 119 H -0.09 0.79 0.21 -0.55 8.46 8.83 1x94A1 SER 119 HA 0.00 0.04 0.76 -0.75 4.49 4.53 1x94A1 SER 119 HB2 -0.02 0.16 -0.14 -0.04 3.95 3.92 1x94A1 SER 119 HB3 -0.03 0.15 0.06 -0.04 3.93 4.06 1x94A1 THR 120 H 0.01 0.17 0.12 -0.55 8.28 8.03 1x94A1 THR 120 HA 0.04 0.15 0.23 -0.75 4.39 4.06 1x94A1 THR 120 HB -0.12 0.11 0.04 -0.04 4.32 4.30 1x94A1 THR 120 HG23 -0.17 -0.01 0.07 -0.04 1.22 1.07 1x94A1 SER 121 H -0.03 -0.08 -0.28 -0.55 8.46 7.53 1x94A1 SER 121 HA -0.09 0.27 0.71 -0.75 4.49 4.63 1x94A1 SER 121 HB2 -0.06 0.10 0.06 -0.04 3.95 4.01 1x94A1 SER 121 HB3 -0.06 0.04 0.03 -0.04 3.93 3.89 1x94A1 GLY 122 H -0.02 -0.03 -0.13 -0.55 8.43 7.71 1x94A1 GLY 122 HA2 -0.02 0.10 0.26 -0.51 4.01 3.84 1x94A1 GLY 122 HA3 -0.01 0.31 0.34 -0.51 4.01 4.14 1x94A1 ASN 123 H -0.01 -0.03 -0.28 -0.55 8.53 7.66 1x94A1 ASN 123 HA -0.01 0.27 0.90 -0.75 4.76 5.17 1x94A1 ASN 123 HB2 -0.01 -0.02 -0.00 -0.04 2.88 2.80 1x94A1 ASN 123 HB3 -0.01 0.09 0.16 -0.04 2.79 2.99 1x94A1 ASN 123 HD21 0.01 0.07 -0.01 -0.04 7.03 7.05 1x94A1 ASN 123 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 1x94A1 SER 124 H -0.01 0.05 -0.16 -0.55 8.46 7.79 1x94A1 SER 124 HA -0.01 0.12 0.59 -0.75 4.49 4.43 1x94A1 SER 124 HB2 0.02 0.05 0.11 -0.04 3.95 4.09 1x94A1 SER 124 HB3 0.04 -0.02 0.04 -0.04 3.93 3.95 1x94A1 GLY 125 H -0.03 0.24 0.26 -0.55 8.43 8.35 1x94A1 GLY 125 HA2 -0.05 0.14 0.33 -0.51 4.01 3.92 1x94A1 GLY 125 HA3 -0.08 0.13 0.38 -0.51 4.01 3.93 1x94A1 ASN 126 H -0.07 0.08 -0.07 -0.55 8.53 7.93 1x94A1 ASN 126 HA -0.13 0.38 0.43 -0.75 4.76 4.69 1x94A1 ASN 126 HB2 -0.42 -0.12 -0.15 -0.04 2.88 2.15 1x94A1 ASN 126 HB3 -0.29 0.06 0.05 -0.04 2.79 2.57 1x94A1 ASN 126 HD21 -0.07 -0.00 0.01 -0.04 7.03 6.93 1x94A1 ASN 126 HD22 -0.31 0.07 0.07 -0.04 7.74 7.53 1x94A1 ILE 127 H 0.10 0.11 -0.37 -0.55 8.25 7.53 1x94A1 ILE 127 HA 0.18 0.10 0.42 -0.75 4.18 4.12 1x94A1 ILE 127 HB 0.04 0.01 -0.02 -0.04 1.89 1.88 1x94A1 ILE 127 HG12 0.02 0.07 -0.17 -0.04 1.49 1.38 1x94A1 ILE 127 HG13 0.29 -0.15 -0.16 -0.04 1.21 1.15 1x94A1 ILE 127 HG23 -0.02 0.03 -0.20 -0.04 0.93 0.69 1x94A1 ILE 127 HD13 0.00 -0.08 -0.07 -0.04 0.88 0.69 1x94A1 LEU 128 H 0.01 0.40 -0.21 -0.55 8.37 8.02 1x94A1 LEU 128 HA 0.01 0.08 0.33 -0.75 4.35 4.01 1x94A1 LEU 128 HB2 -0.02 0.08 0.11 -0.04 1.64 1.78 1x94A1 LEU 128 HB3 -0.01 0.04 -0.08 -0.04 1.64 1.55 1x94A1 LEU 128 HG -0.01 -0.06 -0.23 -0.04 1.64 1.30 1x94A1 LEU 128 HD13 -0.01 -0.03 -0.20 -0.04 0.93 0.66 1x94A1 LEU 128 HD23 -0.00 0.01 -0.18 -0.04 0.89 0.68 1x94A1 LYS 129 H -0.02 0.56 -0.10 -0.55 8.42 8.31 1x94A1 LYS 129 HA 0.04 0.07 0.39 -0.75 4.32 4.06 1x94A1 LYS 129 HB2 -0.02 -0.01 0.19 -0.04 1.87 1.98 1x94A1 LYS 129 HB3 0.08 -0.05 0.05 -0.04 1.79 1.83 1x94A1 LYS 129 HG2 -0.19 0.17 0.09 -0.04 1.46 1.48 1x94A1 LYS 129 HG3 -0.62 0.19 0.10 -0.04 1.46 1.09 1x94A1 LYS 129 HD2 0.08 -0.00 0.01 -0.04 1.69 1.74 1x94A1 LYS 129 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1x94A1 LYS 129 HE2 -0.69 -0.01 -0.05 -0.04 2.99 2.20 1x94A1 LYS 129 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1x94A1 ALA 130 H 0.10 0.50 -0.26 -0.55 8.40 8.19 1x94A1 ALA 130 HA 0.12 -0.03 0.18 -0.75 4.34 3.86 1x94A1 ALA 130 HB3 0.14 0.01 -0.07 -0.04 1.41 1.45 1x94A1 ILE 131 H 0.04 0.46 -0.45 -0.55 8.25 7.76 1x94A1 ILE 131 HA 0.03 0.02 0.34 -0.75 4.18 3.82 1x94A1 ILE 131 HB 0.02 0.13 0.09 -0.04 1.89 2.09 1x94A1 ILE 131 HG12 -0.01 -0.04 -0.09 -0.04 1.49 1.31 1x94A1 ILE 131 HG13 0.01 0.31 -0.01 -0.04 1.21 1.48 1x94A1 ILE 131 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 1x94A1 ILE 131 HD13 -0.02 -0.04 -0.16 -0.04 0.88 0.62 1x94A1 GLU 132 H 0.04 0.47 -0.10 -0.55 8.60 8.46 1x94A1 GLU 132 HA 0.03 0.04 0.39 -0.75 4.29 3.99 1x94A1 GLU 132 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 1x94A1 GLU 132 HB3 0.06 0.05 0.16 -0.04 1.99 2.22 1x94A1 GLU 132 HG2 0.05 -0.04 -0.02 -0.04 2.34 2.29 1x94A1 GLU 132 HG3 0.05 0.00 -0.17 -0.04 2.34 2.18 1x94A1 ALA 133 H 0.07 0.51 -0.13 -0.55 8.40 8.30 1x94A1 ALA 133 HA 0.05 0.02 0.35 -0.75 4.34 4.00 1x94A1 ALA 133 HB3 0.08 0.00 0.02 -0.04 1.41 1.46 1x94A1 ALA 134 H 0.05 0.44 -0.33 -0.55 8.40 8.02 1x94A1 ALA 134 HA 0.04 0.01 0.26 -0.75 4.34 3.90 1x94A1 ALA 134 HB3 0.04 0.06 0.03 -0.04 1.41 1.49 1x94A1 LYS 135 H 0.03 0.53 -0.11 -0.55 8.42 8.31 1x94A1 LYS 135 HA 0.02 0.10 0.44 -0.75 4.32 4.13 1x94A1 LYS 135 HB2 0.02 0.05 0.16 -0.04 1.87 2.06 1x94A1 LYS 135 HB3 0.02 -0.05 0.06 -0.04 1.79 1.78 1x94A1 LYS 135 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1x94A1 LYS 135 HG3 0.02 0.37 0.14 -0.04 1.46 1.95 1x94A1 LYS 135 HD2 0.02 -0.08 -0.14 -0.04 1.69 1.45 1x94A1 LYS 135 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 1x94A1 LYS 135 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.90 1x94A1 LYS 135 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1x94A1 ALA 136 H 0.03 0.56 -0.08 -0.55 8.40 8.36 1x94A1 ALA 136 HA 0.02 -0.04 0.32 -0.75 4.34 3.89 1x94A1 ALA 136 HB3 0.02 -0.01 0.08 -0.04 1.41 1.47 1x94A1 LYS 137 H 0.03 0.34 -0.72 -0.55 8.42 7.51 1x94A1 LYS 137 HA 0.02 0.07 0.63 -0.75 4.32 4.28 1x94A1 LYS 137 HB2 0.03 0.09 0.00 -0.04 1.87 1.95 1x94A1 LYS 137 HB3 0.02 -0.10 -0.23 -0.04 1.79 1.44 1x94A1 LYS 137 HG2 0.02 -0.05 -0.18 -0.04 1.46 1.21 1x94A1 LYS 137 HG3 0.03 -0.04 -0.28 -0.04 1.46 1.13 1x94A1 LYS 137 HD2 0.01 -0.03 -0.20 -0.04 1.69 1.43 1x94A1 LYS 137 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1x94A1 LYS 137 HE2 0.01 0.17 -0.03 -0.04 2.99 3.09 1x94A1 LYS 137 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1x94A1 GLY 138 H 0.02 0.68 -0.03 -0.55 8.43 8.56 1x94A1 GLY 138 HA2 0.01 0.00 0.35 -0.51 4.01 3.86 1x94A1 GLY 138 HA3 0.01 0.02 0.67 -0.51 4.01 4.21 1x94A1 MET 139 H 0.02 0.56 0.10 -0.55 8.47 8.61 1x94A1 MET 139 HA 0.02 0.14 0.89 -0.75 4.52 4.81 1x94A1 MET 139 HB2 0.03 -0.00 0.01 -0.04 2.15 2.15 1x94A1 MET 139 HB3 0.04 0.03 -0.17 -0.04 2.03 1.89 1x94A1 MET 139 HG2 0.03 0.03 -0.11 -0.04 2.63 2.54 1x94A1 MET 139 HG3 0.03 0.01 -0.49 -0.04 2.56 2.07 1x94A1 MET 139 HE3 0.06 -0.01 -0.27 -0.04 2.10 1.84 1x94A1 LYS 140 H 0.02 0.43 0.22 -0.55 8.42 8.53 1x94A1 LYS 140 HA 0.01 0.06 0.57 -0.75 4.32 4.21 1x94A1 LYS 140 HB2 0.01 0.13 0.12 -0.04 1.87 2.09 1x94A1 LYS 140 HB3 0.01 -0.05 -0.06 -0.04 1.79 1.65 1x94A1 LYS 140 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 1x94A1 LYS 140 HG3 0.01 -0.10 0.10 -0.04 1.46 1.43 1x94A1 LYS 140 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1x94A1 LYS 140 HD3 0.01 0.06 -0.01 -0.04 1.68 1.69 1x94A1 LYS 140 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1x94A1 LYS 140 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95 1x94A1 THR 141 H 0.01 0.13 0.25 -0.55 8.28 8.12 1x94A1 THR 141 HA 0.02 0.25 1.13 -0.75 4.39 5.04 1x94A1 THR 141 HB -0.01 -0.03 -0.02 -0.04 4.32 4.22 1x94A1 THR 141 HG23 0.02 0.05 -0.20 -0.04 1.22 1.05 1x94A1 ILE 142 H -0.02 0.85 0.44 -0.55 8.25 8.97 1x94A1 ILE 142 HA -0.07 0.24 1.05 -0.75 4.18 4.64 1x94A1 ILE 142 HB -0.01 -0.04 0.12 -0.04 1.89 1.92 1x94A1 ILE 142 HG12 0.03 0.04 -0.09 -0.04 1.49 1.43 1x94A1 ILE 142 HG13 0.06 -0.07 -0.34 -0.04 1.21 0.83 1x94A1 ILE 142 HG23 -0.14 -0.01 -0.15 -0.04 0.93 0.58 1x94A1 ILE 142 HD13 0.22 0.00 -0.10 -0.04 0.88 0.96 1x94A1 ALA 143 H -0.16 0.59 0.33 -0.55 8.40 8.61 1x94A1 ALA 143 HA -0.35 0.35 1.12 -0.75 4.34 4.71 1x94A1 ALA 143 HB3 -0.12 -0.02 -0.06 -0.04 1.41 1.18 1x94A1 LEU 144 H -0.48 0.66 0.36 -0.55 8.37 8.37 1x94A1 LEU 144 HA -0.27 0.27 0.95 -0.75 4.35 4.54 1x94A1 LEU 144 HB2 -0.88 -0.18 0.21 -0.04 1.64 0.75 1x94A1 LEU 144 HB3 -0.80 0.05 0.09 -0.04 1.64 0.94 1x94A1 LEU 144 HG -0.83 0.01 -0.09 -0.04 1.64 0.69 1x94A1 LEU 144 HD13 -0.19 -0.02 -0.05 -0.04 0.93 0.63 1x94A1 LEU 144 HD23 -0.31 0.00 -0.22 -0.04 0.89 0.32 1x94A1 THR 145 H -0.05 0.62 0.22 -0.55 8.28 8.53 1x94A1 THR 145 HA 0.05 0.20 0.89 -0.75 4.39 4.77 1x94A1 THR 145 HB 0.01 -0.08 -0.00 -0.04 4.32 4.20 1x94A1 THR 145 HG23 -0.06 0.01 -0.33 -0.04 1.22 0.80 1x94A1 GLY 146 H 0.02 0.23 0.06 -0.55 8.43 8.20 1x94A1 GLY 146 HA2 0.04 0.17 0.75 -0.51 4.01 4.46 1x94A1 GLY 146 HA3 -0.02 0.01 0.53 -0.51 4.01 4.02 1x94A1 LYS 147 H -0.00 0.40 0.35 -0.55 8.42 8.61 1x94A1 LYS 147 HA -0.03 0.04 0.33 -0.75 4.32 3.91 1x94A1 LYS 147 HB2 -0.13 0.21 0.05 -0.04 1.87 1.96 1x94A1 LYS 147 HB3 -0.27 -0.12 0.34 -0.04 1.79 1.70 1x94A1 LYS 147 HG2 -1.06 -0.05 0.19 -0.04 1.46 0.49 1x94A1 LYS 147 HG3 -0.29 0.08 0.15 -0.04 1.46 1.36 1x94A1 LYS 147 HD2 -0.19 -0.05 -0.06 -0.04 1.69 1.34 1x94A1 LYS 147 HD3 -0.29 -0.01 0.10 -0.04 1.68 1.44 1x94A1 LYS 147 HE2 -0.30 0.19 0.05 -0.04 2.99 2.88 1x94A1 LYS 147 HE3 -0.18 -0.10 -0.01 -0.04 2.99 2.66 1x94A1 ASP 148 H 0.08 0.08 0.30 -0.55 8.40 8.32 1x94A1 ASP 148 HA 0.12 0.23 0.75 -0.75 4.63 4.98 1x94A1 ASP 148 HB2 0.09 0.08 0.17 -0.04 2.71 3.01 1x94A1 ASP 148 HB3 0.21 0.01 0.08 -0.04 2.70 2.96 1x94A1 GLY 149 H 0.03 0.52 -0.04 -0.55 8.43 8.40 1x94A1 GLY 149 HA2 0.03 -0.07 0.22 -0.51 4.01 3.68 1x94A1 GLY 149 HA3 0.03 0.20 0.66 -0.51 4.01 4.39 1x94A1 GLY 150 H 0.03 -0.07 -0.27 -0.55 8.43 7.58 1x94A1 GLY 150 HA2 0.02 0.01 0.24 -0.51 4.01 3.77 1x94A1 GLY 150 HA3 0.00 -0.07 0.25 -0.51 4.01 3.68 1x94A1 LYS 151 H 0.00 0.06 0.04 -0.55 8.42 7.97 1x94A1 LYS 151 HA 0.01 0.16 0.49 -0.75 4.32 4.23 1x94A1 LYS 151 HB2 -0.00 -0.03 0.09 -0.04 1.87 1.88 1x94A1 LYS 151 HB3 0.00 0.06 0.07 -0.04 1.79 1.88 1x94A1 LYS 151 HG2 0.01 0.06 -0.01 -0.04 1.46 1.48 1x94A1 LYS 151 HG3 0.00 -0.12 0.05 -0.04 1.46 1.35 1x94A1 LYS 151 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 1x94A1 LYS 151 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1x94A1 LYS 151 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 1x94A1 LYS 151 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1x94A1 MET 152 H -0.00 0.29 -0.02 -0.55 8.47 8.19 1x94A1 MET 152 HA -0.01 0.03 0.36 -0.75 4.52 4.15 1x94A1 MET 152 HB2 -0.02 0.02 0.18 -0.04 2.15 2.30 1x94A1 MET 152 HB3 -0.03 -0.03 -0.09 -0.04 2.03 1.84 1x94A1 MET 152 HG2 -0.04 0.01 -0.07 -0.04 2.63 2.50 1x94A1 MET 152 HG3 -0.02 0.00 -0.10 -0.04 2.56 2.40 1x94A1 MET 152 HE3 -0.01 -0.10 -0.25 -0.04 2.10 1.69 1x94A1 ALA 153 H 0.00 0.39 -0.48 -0.55 8.40 7.77 1x94A1 ALA 153 HA 0.01 -0.06 0.48 -0.75 4.34 4.02 1x94A1 ALA 153 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 1x94A1 GLY 154 H 0.01 0.12 0.13 -0.55 8.43 8.14 1x94A1 GLY 154 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 1x94A1 GLY 154 HA3 0.01 0.13 0.56 -0.51 4.01 4.20 1x94A1 LEU 155 H -0.00 0.21 -0.47 -0.55 8.37 7.56 1x94A1 LEU 155 HA 0.00 0.20 0.89 -0.75 4.35 4.69 1x94A1 LEU 155 HB2 -0.00 0.05 0.02 -0.04 1.64 1.66 1x94A1 LEU 155 HB3 0.00 -0.09 -0.10 -0.04 1.64 1.41 1x94A1 LEU 155 HG 0.00 0.24 -0.16 -0.04 1.64 1.68 1x94A1 LEU 155 HD13 0.00 -0.06 -0.11 -0.04 0.93 0.73 1x94A1 LEU 155 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 1x94A1 ALA 156 H -0.01 0.20 0.10 -0.55 8.40 8.15 1x94A1 ALA 156 HA -0.02 0.07 0.41 -0.75 4.34 4.05 1x94A1 ALA 156 HB3 -0.04 -0.01 -0.11 -0.04 1.41 1.20 1x94A1 ASP 157 H -0.01 0.34 0.31 -0.55 8.40 8.49 1x94A1 ASP 157 HA 0.00 0.10 0.46 -0.75 4.63 4.44 1x94A1 ASP 157 HB2 -0.00 0.11 0.23 -0.04 2.71 3.01 1x94A1 ASP 157 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 1x94A1 VAL 158 H -0.02 0.26 -0.03 -0.55 8.24 7.90 1x94A1 VAL 158 HA -0.01 0.14 0.67 -0.75 4.13 4.19 1x94A1 VAL 158 HB -0.02 -0.06 0.05 -0.04 2.12 2.06 1x94A1 VAL 158 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 1x94A1 VAL 158 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.67 1x94A1 GLU 159 H 0.00 0.23 0.10 -0.55 8.60 8.39 1x94A1 GLU 159 HA -0.06 0.22 1.08 -0.75 4.29 4.78 1x94A1 GLU 159 HB2 -0.01 0.00 -0.03 -0.04 2.09 2.01 1x94A1 GLU 159 HB3 0.03 0.00 0.07 -0.04 1.99 2.05 1x94A1 GLU 159 HG2 0.01 -0.03 -0.32 -0.04 2.34 1.95 1x94A1 GLU 159 HG3 -0.02 0.01 -0.10 -0.04 2.34 2.19 1x94A1 ILE 160 H -0.07 0.73 0.28 -0.55 8.25 8.64 1x94A1 ILE 160 HA 0.06 0.17 0.84 -0.75 4.18 4.49 1x94A1 ILE 160 HB -0.07 -0.09 0.12 -0.04 1.89 1.81 1x94A1 ILE 160 HG12 -0.01 0.07 -0.33 -0.04 1.49 1.18 1x94A1 ILE 160 HG13 -0.05 -0.05 -0.47 -0.04 1.21 0.60 1x94A1 ILE 160 HG23 0.17 0.01 -0.09 -0.04 0.93 0.99 1x94A1 ILE 160 HD13 0.01 0.02 -0.21 -0.04 0.88 0.67 1x94A1 ARG 161 H 0.13 0.24 -0.02 -0.55 8.46 8.26 1x94A1 ARG 161 HA 0.10 0.14 0.79 -0.75 4.34 4.61 1x94A1 ARG 161 HB2 0.07 -0.04 -0.19 -0.04 1.90 1.70 1x94A1 ARG 161 HB3 0.12 0.03 -0.07 -0.04 1.80 1.84 1x94A1 ARG 161 HG2 0.10 0.14 -0.57 -0.04 1.67 1.30 1x94A1 ARG 161 HG3 0.06 -0.12 -0.41 -0.04 1.67 1.16 1x94A1 ARG 161 HD2 0.08 -0.00 -0.27 -0.04 3.22 2.99 1x94A1 ARG 161 HD3 0.07 0.10 -0.54 -0.04 3.22 2.81 1x94A1 VAL 162 H 0.10 0.60 0.28 -0.55 8.24 8.67 1x94A1 VAL 162 HA 0.15 0.15 0.55 -0.75 4.13 4.22 1x94A1 VAL 162 HB -0.05 -0.11 0.29 -0.04 2.12 2.20 1x94A1 VAL 162 HG13 -0.09 -0.00 -0.13 -0.04 0.97 0.71 1x94A1 VAL 162 HG23 -0.22 0.06 0.06 -0.04 0.95 0.81 1x94A1 PRO 163 HA 0.13 0.11 0.43 -0.51 4.44 4.60 1x94A1 PRO 163 HB2 0.11 -0.00 0.15 -0.04 2.28 2.49 1x94A1 PRO 163 HB3 0.12 0.05 0.07 -0.04 2.02 2.22 1x94A1 PRO 163 HG2 0.17 0.01 0.09 -0.04 2.03 2.26 1x94A1 PRO 163 HG3 0.17 0.10 -0.15 -0.04 2.03 2.11 1x94A1 PRO 163 HD2 0.34 0.04 0.22 -0.04 3.68 4.23 1x94A1 PRO 163 HD3 0.42 0.29 0.28 -0.04 3.65 4.59 1x94A1 HIS 164 H 0.13 0.47 0.23 -0.55 8.41 8.70 1x94A1 HIS 164 HA 0.08 0.10 0.61 -0.75 4.63 4.66 1x94A1 HIS 164 HB2 0.02 0.16 -0.33 -0.04 3.26 3.07 1x94A1 HIS 164 HB3 -0.02 -0.08 -0.11 -0.04 3.20 2.95 1x94A1 HIS 164 HD2 -0.03 -0.03 -0.34 -0.04 6.97 6.51 1x94A1 HIS 164 HE1 0.03 0.02 -0.05 -0.04 7.75 7.71 1x94A1 PHE 165 H -0.17 0.25 0.08 -0.55 8.34 7.95 1x94A1 PHE 165 HA -0.06 0.07 0.92 -0.75 4.62 4.80 1x94A1 PHE 165 HB2 -0.08 0.04 0.07 -0.04 3.15 3.13 1x94A1 PHE 165 HB3 -0.13 0.03 0.23 -0.04 3.06 3.16 1x94A1 PHE 165 HD2 -0.03 0.01 -0.12 -0.04 7.28 7.10 1x94A1 PHE 165 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.32 1x94A1 PHE 165 HZ -0.00 0.01 0.01 -0.04 7.32 7.30 1x94A1 GLY 166 H -0.16 0.36 0.15 -0.55 8.43 8.25 1x94A1 GLY 166 HA2 0.04 0.09 0.39 -0.51 4.01 4.02 1x94A1 GLY 166 HA3 0.10 0.04 0.37 -0.51 4.01 4.00 1x94A1 TYR 167 H 0.24 0.12 0.12 -0.55 8.29 8.22 1x94A1 TYR 167 HA -0.02 0.12 0.42 -0.75 4.56 4.32 1x94A1 TYR 167 HB2 0.01 0.10 0.16 -0.04 3.06 3.29 1x94A1 TYR 167 HB3 0.01 -0.03 0.07 -0.04 2.98 2.98 1x94A1 TYR 167 HD2 -0.02 0.07 0.09 -0.04 7.15 7.26 1x94A1 TYR 167 HE2 -0.01 0.07 0.06 -0.04 6.85 6.93 1x94A1 ALA 168 H -1.28 0.15 0.18 -0.55 8.40 6.91 1x94A1 ALA 168 HA -0.25 0.15 0.49 -0.75 4.34 3.98 1x94A1 ALA 168 HB3 -0.46 0.01 0.13 -0.04 1.41 1.06 1x94A1 ASP 169 H -0.50 0.11 -0.05 -0.55 8.40 7.41 1x94A1 ASP 169 HA -0.17 0.04 0.32 -0.75 4.63 4.06 1x94A1 ASP 169 HB2 -0.02 -0.02 0.04 -0.04 2.71 2.67 1x94A1 ASP 169 HB3 -0.05 0.10 -0.03 -0.04 2.70 2.68 1x94A1 ARG 170 H -0.15 0.14 -0.25 -0.55 8.46 7.64 1x94A1 ARG 170 HA -0.18 0.09 0.37 -0.75 4.34 3.87 1x94A1 ARG 170 HB2 -0.55 0.04 -0.06 -0.04 1.90 1.29 1x94A1 ARG 170 HB3 -0.44 0.07 -0.03 -0.04 1.80 1.36 1x94A1 ARG 170 HG2 -0.18 -0.08 -0.04 -0.04 1.67 1.33 1x94A1 ARG 170 HG3 -0.39 0.09 -0.08 -0.04 1.67 1.25 1x94A1 ARG 170 HD2 -0.14 0.06 -0.10 -0.04 3.22 3.00 1x94A1 ARG 170 HD3 -0.13 -0.09 -0.18 -0.04 3.22 2.78 1x94A1 ILE 171 H -0.22 0.29 -0.19 -0.55 8.25 7.57 1x94A1 ILE 171 HA -0.30 0.14 0.57 -0.75 4.18 3.83 1x94A1 ILE 171 HB -0.27 -0.01 0.21 -0.04 1.89 1.78 1x94A1 ILE 171 HG12 -0.08 0.04 0.07 -0.04 1.49 1.48 1x94A1 ILE 171 HG13 -0.08 -0.06 -0.01 -0.04 1.21 1.02 1x94A1 ILE 171 HG23 -0.56 0.00 -0.11 -0.04 0.93 0.22 1x94A1 ILE 171 HD13 -0.05 0.07 0.13 -0.04 0.88 0.98 1x94A1 GLN 172 H -0.28 0.58 0.06 -0.55 8.47 8.27 1x94A1 GLN 172 HA -0.24 -0.02 0.35 -0.75 4.36 3.70 1x94A1 GLN 172 HB2 -0.15 -0.09 0.01 -0.04 2.15 1.88 1x94A1 GLN 172 HB3 -0.16 0.10 0.02 -0.04 2.02 1.94 1x94A1 GLN 172 HG2 -0.07 0.06 -0.28 -0.04 2.40 2.07 1x94A1 GLN 172 HG3 -0.04 -0.01 -0.05 -0.04 2.39 2.26 1x94A1 GLN 172 HE21 -0.02 -0.08 0.06 -0.04 6.97 6.89 1x94A1 GLN 172 HE22 -0.01 0.09 0.04 -0.04 7.69 7.77 1x94A1 GLU 173 H -0.18 0.48 -0.34 -0.55 8.60 8.01 1x94A1 GLU 173 HA -0.10 -0.00 0.36 -0.75 4.29 3.79 1x94A1 GLU 173 HB2 -0.14 0.14 0.09 -0.04 2.09 2.13 1x94A1 GLU 173 HB3 -0.10 0.00 -0.01 -0.04 1.99 1.85 1x94A1 GLU 173 HG2 -0.06 -0.03 0.01 -0.04 2.34 2.22 1x94A1 GLU 173 HG3 -0.09 -0.08 0.05 -0.04 2.34 2.18 1x94A1 VAL 174 H -0.25 0.40 -0.36 -0.55 8.24 7.48 1x94A1 VAL 174 HA -0.18 0.11 0.72 -0.75 4.13 4.03 1x94A1 VAL 174 HB -0.33 0.07 0.15 -0.04 2.12 1.97 1x94A1 VAL 174 HG13 -0.73 -0.01 -0.05 -0.04 0.97 0.14 1x94A1 VAL 174 HG23 -0.18 0.06 -0.02 -0.04 0.95 0.77 1x94A1 HIS 175 H -0.23 0.54 0.03 -0.55 8.41 8.20 1x94A1 HIS 175 HA -0.18 0.06 0.35 -0.75 4.63 4.11 1x94A1 HIS 175 HB2 -0.12 0.09 0.19 -0.04 3.26 3.39 1x94A1 HIS 175 HB3 -0.11 -0.05 -0.06 -0.04 3.20 2.94 1x94A1 HIS 175 HD2 -0.20 0.00 -0.08 -0.04 6.97 6.65 1x94A1 HIS 175 HE1 -0.10 -0.13 -0.44 -0.04 7.75 7.03 1x94A1 ILE 176 H -0.06 0.55 -0.15 -0.55 8.25 8.04 1x94A1 ILE 176 HA -0.16 -0.00 0.38 -0.75 4.18 3.64 1x94A1 ILE 176 HB -0.07 -0.05 0.06 -0.04 1.89 1.78 1x94A1 ILE 176 HG12 -0.14 -0.00 -0.06 -0.04 1.49 1.25 1x94A1 ILE 176 HG13 -0.52 0.04 -0.25 -0.04 1.21 0.45 1x94A1 ILE 176 HG23 -0.10 0.02 -0.03 -0.04 0.93 0.78 1x94A1 ILE 176 HD13 -0.30 -0.02 0.01 -0.04 0.88 0.53 1x94A1 LYS 177 H -0.13 0.24 -0.46 -0.55 8.42 7.52 1x94A1 LYS 177 HA -0.05 0.03 0.42 -0.75 4.32 3.96 1x94A1 LYS 177 HB2 -0.10 0.16 0.19 -0.04 1.87 2.09 1x94A1 LYS 177 HB3 -0.00 -0.02 -0.00 -0.04 1.79 1.72 1x94A1 LYS 177 HG2 0.01 -0.05 0.05 -0.04 1.46 1.42 1x94A1 LYS 177 HG3 -0.06 0.20 0.15 -0.04 1.46 1.71 1x94A1 LYS 177 HD2 -0.06 -0.01 0.05 -0.04 1.69 1.63 1x94A1 LYS 177 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 1x94A1 LYS 177 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1x94A1 LYS 177 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.91 1x94A1 ILE 178 H -0.10 0.54 -0.17 -0.55 8.25 7.97 1x94A1 ILE 178 HA 0.03 0.03 0.38 -0.75 4.18 3.86 1x94A1 ILE 178 HB -0.07 0.16 0.17 -0.04 1.89 2.12 1x94A1 ILE 178 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.39 1x94A1 ILE 178 HG13 -0.21 0.17 0.03 -0.04 1.21 1.16 1x94A1 ILE 178 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1x94A1 ILE 178 HD13 -0.23 -0.05 -0.16 -0.04 0.88 0.41 1x94A1 ILE 179 H -0.11 0.46 -0.18 -0.55 8.25 7.87 1x94A1 ILE 179 HA -0.19 0.03 0.32 -0.75 4.18 3.59 1x94A1 ILE 179 HB -0.17 0.10 0.13 -0.04 1.89 1.90 1x94A1 ILE 179 HG12 -0.34 -0.00 -0.06 -0.04 1.49 1.05 1x94A1 ILE 179 HG13 -0.08 0.19 -0.02 -0.04 1.21 1.26 1x94A1 ILE 179 HG23 0.13 -0.01 -0.21 -0.04 0.93 0.81 1x94A1 ILE 179 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.70 1x94A1 HIS 180 H -0.10 0.46 -0.21 -0.55 8.41 8.01 1x94A1 HIS 180 HA 0.04 0.03 0.39 -0.75 4.63 4.34 1x94A1 HIS 180 HB2 0.00 0.13 0.17 -0.04 3.26 3.53 1x94A1 HIS 180 HB3 0.01 -0.02 -0.01 -0.04 3.20 3.14 1x94A1 HIS 180 HD2 -0.01 -0.02 -0.09 -0.04 6.97 6.81 1x94A1 HIS 180 HE1 -0.09 -0.05 -0.06 -0.04 7.75 7.51 1x94A1 ILE 181 H 0.11 0.48 -0.16 -0.55 8.25 8.12 1x94A1 ILE 181 HA 0.08 0.01 0.39 -0.75 4.18 3.90 1x94A1 ILE 181 HB 0.07 0.11 0.16 -0.04 1.89 2.19 1x94A1 ILE 181 HG12 0.07 -0.04 0.01 -0.04 1.49 1.49 1x94A1 ILE 181 HG13 0.09 0.08 0.08 -0.04 1.21 1.42 1x94A1 ILE 181 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.80 1x94A1 ILE 181 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.84 1x94A1 ILE 182 H 0.06 0.66 -0.12 -0.55 8.25 8.30 1x94A1 ILE 182 HA 0.06 0.01 0.37 -0.75 4.18 3.87 1x94A1 ILE 182 HB -0.02 0.05 0.11 -0.04 1.89 1.98 1x94A1 ILE 182 HG12 0.04 0.04 0.03 -0.04 1.49 1.56 1x94A1 ILE 182 HG13 0.04 0.10 0.03 -0.04 1.21 1.34 1x94A1 ILE 182 HG23 0.08 -0.01 -0.24 -0.04 0.93 0.72 1x94A1 ILE 182 HD13 0.08 -0.04 -0.14 -0.04 0.88 0.74 1x94A1 ILE 183 H 0.16 0.53 -0.25 -0.55 8.25 8.14 1x94A1 ILE 183 HA 0.18 0.05 0.36 -0.75 4.18 4.02 1x94A1 ILE 183 HB 0.16 0.14 0.14 -0.04 1.89 2.29 1x94A1 ILE 183 HG12 0.15 0.01 -0.08 -0.04 1.49 1.53 1x94A1 ILE 183 HG13 0.39 -0.00 0.01 -0.04 1.21 1.57 1x94A1 ILE 183 HG23 0.14 -0.01 -0.17 -0.04 0.93 0.85 1x94A1 ILE 183 HD13 0.27 -0.05 -0.16 -0.04 0.88 0.90 1x94A1 GLN 184 H 0.10 0.44 -0.12 -0.55 8.47 8.34 1x94A1 GLN 184 HA 0.09 0.07 0.53 -0.75 4.36 4.30 1x94A1 GLN 184 HB2 0.06 0.10 0.15 -0.04 2.15 2.42 1x94A1 GLN 184 HB3 0.05 -0.05 0.00 -0.04 2.02 1.98 1x94A1 GLN 184 HG2 0.04 -0.00 0.03 -0.04 2.40 2.42 1x94A1 GLN 184 HG3 0.04 0.07 0.03 -0.04 2.39 2.50 1x94A1 GLN 184 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 1x94A1 GLN 184 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1x94A1 LEU 185 H 0.08 0.46 -0.29 -0.55 8.37 8.07 1x94A1 LEU 185 HA 0.05 -0.00 0.47 -0.75 4.35 4.11 1x94A1 LEU 185 HB2 0.05 0.19 0.10 -0.04 1.64 1.93 1x94A1 LEU 185 HB3 0.04 0.07 0.03 -0.04 1.64 1.74 1x94A1 LEU 185 HG 0.02 -0.00 0.01 -0.04 1.64 1.63 1x94A1 LEU 185 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 1x94A1 LEU 185 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.75 1x94A1 ILE 186 H 0.09 0.35 -0.37 -0.55 8.25 7.76 1x94A1 ILE 186 HA -0.01 0.07 0.38 -0.75 4.18 3.87 1x94A1 ILE 186 HB 0.10 0.15 0.10 -0.04 1.89 2.19 1x94A1 ILE 186 HG12 -0.14 0.00 0.00 -0.04 1.49 1.32 1x94A1 ILE 186 HG13 0.02 0.23 0.07 -0.04 1.21 1.49 1x94A1 ILE 186 HG23 -0.25 0.01 -0.16 -0.04 0.93 0.49 1x94A1 ILE 186 HD13 -0.04 -0.04 -0.11 -0.04 0.88 0.65 1x94A1 GLU 187 H 0.19 0.23 -0.29 -0.55 8.60 8.18 1x94A1 GLU 187 HA 0.30 0.13 0.31 -0.75 4.29 4.27 1x94A1 GLU 187 HB2 0.14 0.05 0.18 -0.04 2.09 2.42 1x94A1 GLU 187 HB3 0.09 -0.03 0.00 -0.04 1.99 2.00 1x94A1 GLU 187 HG2 0.05 -0.05 0.00 -0.04 2.34 2.31 1x94A1 GLU 187 HG3 0.09 0.07 0.05 -0.04 2.34 2.52 1x94A1 LYS 188 H 0.07 0.27 -0.24 -0.55 8.42 7.97 1x94A1 LYS 188 HA 0.05 0.07 0.47 -0.75 4.32 4.15 1x94A1 LYS 188 HB2 0.04 -0.04 0.05 -0.04 1.87 1.88 1x94A1 LYS 188 HB3 0.04 0.03 0.08 -0.04 1.79 1.90 1x94A1 LYS 188 HG2 0.02 0.03 -0.21 -0.04 1.46 1.27 1x94A1 LYS 188 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 1x94A1 LYS 188 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1x94A1 LYS 188 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.61 1x94A1 LYS 188 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1x94A1 LYS 188 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1x94A1 GLU 189 H 0.04 0.76 -0.13 -0.55 8.60 8.73 1x94A1 GLU 189 HA 0.02 -0.06 0.34 -0.75 4.29 3.83 1x94A1 GLU 189 HB2 0.01 0.51 0.13 -0.04 2.09 2.70 1x94A1 GLU 189 HB3 -0.01 0.00 -0.07 -0.04 1.99 1.87 1x94A1 GLU 189 HG2 0.01 -0.08 0.00 -0.04 2.34 2.23 1x94A1 GLU 189 HG3 -0.01 -0.10 -0.18 -0.04 2.34 2.01 1x94A1 MET 190 H 0.05 0.16 -1.30 -0.55 8.47 6.84 1x94A1 MET 190 HA 0.03 0.02 0.57 -0.75 4.52 4.39 1x94A1 MET 190 HB2 0.02 -0.04 -0.25 -0.04 2.15 1.83 1x94A1 MET 190 HB3 0.06 0.18 0.07 -0.04 2.03 2.30 1x94A1 MET 190 HG2 0.07 -0.04 0.03 -0.04 2.63 2.65 1x94A1 MET 190 HG3 0.05 -0.02 0.03 -0.04 2.56 2.57 1x94A1 MET 190 HE3 0.03 0.00 -0.02 -0.04 2.10 2.07 1x94A1 ALA 191 H 0.04 0.35 -0.07 -0.55 8.40 8.17 1x94A1 ALA 191 HA 0.05 0.15 0.48 -0.75 4.34 4.27 1x94A1 ALA 191 HB3 0.05 0.09 0.06 -0.04 1.41 1.58