============================================================================= 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. HIS 7 0.900 20.267 45.673 21.814 -99.200 -91.000 PHE 8 1.000 25.956 39.276 28.064 -99.200 -91.000 HIS 11 0.900 17.025 36.293 26.530 -99.200 -91.000 TYR 12 0.840 20.681 37.932 23.717 -99.200 -91.000 HIS 15 0.900 27.675 27.175 32.479 -99.200 -91.000 PHE 43 1.000 24.043 35.366 13.262 -99.200 -91.000 HIS 46 0.900 23.642 33.303 5.651 -99.200 -91.000 PHE 54 1.000 37.256 33.616 4.825 -99.200 -91.000 HIS 69 0.900 33.348 36.784 12.622 -99.200 -91.000 HIS 72 0.900 28.120 44.742 7.305 -99.200 -91.000 TYR 74 0.840 23.897 36.962 5.711 -99.200 -91.000 PHE 91 1.000 34.794 26.644 17.721 -99.200 -91.000 PHE 107 1.000 33.883 35.809 25.011 -99.200 -91.000 TRP 123 1.040 34.676 44.246 26.125 -99.200 -91.000 TRP6 123 1.020 33.648 42.122 26.301 -99.200 -91.000 PHE 133 1.000 35.355 38.536 32.853 -99.200 -91.000 TYR 146 0.840 22.579 39.221 32.671 -99.200 -91.000 TYR 150 0.840 24.130 44.654 31.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xizA1 ASN -1 HA -0.04 -0.06 0.23 -0.75 4.76 4.13 1xizA1 ASN -1 HB2 -0.04 0.07 0.08 -0.04 2.88 2.94 1xizA1 ASN -1 HB3 -0.05 -0.02 0.14 -0.04 2.79 2.82 1xizA1 ASN -1 HD21 -0.14 0.19 -0.10 -0.04 7.03 6.94 1xizA1 ASN -1 HD22 -0.07 -0.04 -0.01 -0.04 7.74 7.58 1xizA1 ALA 0 H -0.05 0.15 0.10 -0.55 8.40 8.05 1xizA1 ALA 0 HA -0.06 0.11 0.43 -0.75 4.34 4.07 1xizA1 ALA 0 HB3 -0.05 0.00 0.10 -0.04 1.41 1.42 1xizA1 MET 1 H -0.13 0.17 -0.25 -0.55 8.47 7.71 1xizA1 MET 1 HA -0.16 0.07 0.53 -0.75 4.52 4.21 1xizA1 MET 1 HB2 -0.29 0.16 0.00 -0.04 2.15 1.98 1xizA1 MET 1 HB3 -0.37 0.03 0.10 -0.04 2.03 1.75 1xizA1 MET 1 HG2 -0.25 -0.04 -0.08 -0.04 2.63 2.22 1xizA1 MET 1 HG3 -0.19 -0.10 -0.11 -0.04 2.56 2.12 1xizA1 MET 1 HE3 -0.88 -0.01 -0.05 -0.04 2.10 1.12 1xizA1 GLN 2 H -0.10 0.37 -0.69 -0.55 8.47 7.51 1xizA1 GLN 2 HA -0.13 0.09 0.34 -0.75 4.36 3.91 1xizA1 GLN 2 HB2 -0.07 -0.05 0.10 -0.04 2.15 2.09 1xizA1 GLN 2 HB3 -0.08 0.23 0.13 -0.04 2.02 2.26 1xizA1 GLN 2 HG2 -0.06 -0.01 -0.02 -0.04 2.40 2.27 1xizA1 GLN 2 HG3 -0.06 -0.04 -0.34 -0.04 2.39 1.90 1xizA1 GLN 2 HE21 -0.03 -0.06 -0.02 -0.04 6.97 6.82 1xizA1 GLN 2 HE22 -0.04 -0.03 -0.02 -0.04 7.69 7.56 1xizA1 ASP 3 H -0.09 0.13 -0.45 -0.55 8.40 7.44 1xizA1 ASP 3 HA -0.09 0.21 0.73 -0.75 4.63 4.73 1xizA1 ASP 3 HB2 -0.04 0.01 0.04 -0.04 2.71 2.67 1xizA1 ASP 3 HB3 -0.00 -0.06 0.14 -0.04 2.70 2.74 1xizA1 ILE 4 H -0.14 0.49 -0.37 -0.55 8.25 7.68 1xizA1 ILE 4 HA 0.02 0.05 0.53 -0.75 4.18 4.02 1xizA1 ILE 4 HB -0.19 0.11 0.01 -0.04 1.89 1.78 1xizA1 ILE 4 HG12 -0.15 -0.07 0.01 -0.04 1.49 1.23 1xizA1 ILE 4 HG13 -0.22 -0.02 -0.04 -0.04 1.21 0.89 1xizA1 ILE 4 HG23 -0.07 -0.00 -0.28 -0.04 0.93 0.54 1xizA1 ILE 4 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.60 1xizA1 HIS 5 H 0.28 0.60 0.15 -0.55 8.41 8.90 1xizA1 HIS 5 HA 0.09 0.11 0.72 -0.75 4.63 4.79 1xizA1 HIS 5 HB2 0.16 0.10 0.25 -0.04 3.26 3.73 1xizA1 HIS 5 HB3 0.16 -0.10 -0.00 -0.04 3.20 3.22 1xizA1 HIS 5 HD2 0.05 -0.06 -0.03 -0.04 6.97 6.89 1xizA1 HIS 5 HE1 0.01 -0.04 0.01 -0.04 7.75 7.70 1xizA1 PHE 6 H 0.21 0.26 0.10 -0.55 8.34 8.36 1xizA1 PHE 6 HA 0.33 0.18 0.81 -0.75 4.62 5.19 1xizA1 PHE 6 HB2 0.04 0.03 -0.17 -0.04 3.15 3.01 1xizA1 PHE 6 HB3 0.05 -0.00 0.09 -0.04 3.06 3.16 1xizA1 PHE 6 HD2 0.24 0.11 0.03 -0.04 7.28 7.62 1xizA1 PHE 6 HE2 0.22 0.06 -0.03 -0.04 7.38 7.59 1xizA1 PHE 6 HZ 0.29 -0.03 -0.13 -0.04 7.32 7.40 1xizA1 ARG 7 H -0.63 0.21 0.11 -0.55 8.46 7.60 1xizA1 ARG 7 HA -0.16 0.25 0.97 -0.75 4.34 4.64 1xizA1 ARG 7 HB2 -1.58 -0.00 -0.02 -0.04 1.90 0.26 1xizA1 ARG 7 HB3 -0.39 -0.06 0.10 -0.04 1.80 1.41 1xizA1 ARG 7 HG2 -0.14 0.08 -0.16 -0.04 1.67 1.41 1xizA1 ARG 7 HG3 -0.50 -0.05 -0.26 -0.04 1.67 0.83 1xizA1 ARG 7 HD2 -0.54 0.02 -0.07 -0.04 3.22 2.59 1xizA1 ARG 7 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.09 1xizA1 ARG 8 H -0.53 0.18 0.16 -0.55 8.46 7.72 1xizA1 ARG 8 HA -1.22 0.10 0.36 -0.75 4.34 2.83 1xizA1 ARG 8 HB2 -1.05 0.03 0.14 -0.04 1.90 0.98 1xizA1 ARG 8 HB3 -0.35 -0.02 0.14 -0.04 1.80 1.53 1xizA1 ARG 8 HG2 -0.27 -0.00 -0.00 -0.04 1.67 1.35 1xizA1 ARG 8 HG3 -0.21 0.04 -0.22 -0.04 1.67 1.25 1xizA1 ARG 8 HD2 -0.35 0.05 0.11 -0.04 3.22 2.99 1xizA1 ARG 8 HD3 -0.52 0.00 0.03 -0.04 3.22 2.69 1xizA1 HIS 9 H -0.05 0.05 -0.21 -0.55 8.41 7.66 1xizA1 HIS 9 HA -0.05 0.23 0.70 -0.75 4.63 4.75 1xizA1 HIS 9 HB2 0.03 0.05 0.19 -0.04 3.26 3.49 1xizA1 HIS 9 HB3 -0.07 -0.02 0.08 -0.04 3.20 3.15 1xizA1 HIS 9 HD2 0.14 0.01 -0.03 -0.04 6.97 7.05 1xizA1 HIS 9 HE1 -0.23 0.01 -0.02 -0.04 7.75 7.46 1xizA1 TYR 10 H -0.24 0.59 -0.52 -0.55 8.29 7.57 1xizA1 TYR 10 HA -0.05 0.14 0.79 -0.75 4.56 4.69 1xizA1 TYR 10 HB2 -0.25 0.15 0.22 -0.04 3.06 3.15 1xizA1 TYR 10 HB3 0.14 0.13 0.43 -0.04 2.98 3.64 1xizA1 TYR 10 HD2 -0.11 0.16 -0.19 -0.04 7.15 6.96 1xizA1 TYR 10 HE2 -0.06 0.06 -0.19 -0.04 6.85 6.62 1xizA1 VAL 11 H 0.07 0.25 -0.27 -0.55 8.24 7.74 1xizA1 VAL 11 HA 0.20 0.28 0.92 -0.75 4.13 4.77 1xizA1 VAL 11 HB 0.11 0.09 0.12 -0.04 2.12 2.40 1xizA1 VAL 11 HG13 0.18 -0.03 -0.11 -0.04 0.97 0.96 1xizA1 VAL 11 HG23 0.40 -0.02 -0.19 -0.04 0.95 1.11 1xizA1 ARG 12 H 0.08 0.38 0.21 -0.55 8.46 8.57 1xizA1 ARG 12 HA 0.14 -0.05 0.46 -0.75 4.34 4.14 1xizA1 ARG 12 HB2 0.09 0.00 0.07 -0.04 1.90 2.03 1xizA1 ARG 12 HB3 0.09 0.19 -0.11 -0.04 1.80 1.93 1xizA1 ARG 12 HG2 0.08 0.07 -0.23 -0.04 1.67 1.55 1xizA1 ARG 12 HG3 0.06 -0.07 -0.33 -0.04 1.67 1.29 1xizA1 ARG 12 HD2 0.06 -0.02 -0.27 -0.04 3.22 2.95 1xizA1 ARG 12 HD3 0.06 -0.01 -0.16 -0.04 3.22 3.07 1xizA1 HIS 13 H 0.25 0.10 0.19 -0.55 8.41 8.41 1xizA1 HIS 13 HA 0.03 0.22 0.91 -0.75 4.63 5.03 1xizA1 HIS 13 HB2 0.02 -0.11 0.15 -0.04 3.26 3.29 1xizA1 HIS 13 HB3 0.02 0.10 -0.00 -0.04 3.20 3.27 1xizA1 HIS 13 HD2 0.01 0.06 -0.06 -0.04 6.97 6.94 1xizA1 HIS 13 HE1 0.03 -0.03 -0.16 -0.04 7.75 7.55 1xizA1 LEU 14 H 0.04 0.66 0.32 -0.55 8.37 8.84 1xizA1 LEU 14 HA 0.06 0.17 0.88 -0.75 4.35 4.71 1xizA1 LEU 14 HB2 0.04 -0.04 0.03 -0.04 1.64 1.62 1xizA1 LEU 14 HB3 0.04 0.03 0.02 -0.04 1.64 1.69 1xizA1 LEU 14 HG 0.03 0.01 -0.23 -0.04 1.64 1.41 1xizA1 LEU 14 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.82 1xizA1 LEU 14 HD23 0.05 0.02 -0.13 -0.04 0.89 0.79 1xizA1 PRO 15 HA 0.04 0.07 0.56 -0.51 4.44 4.61 1xizA1 PRO 15 HB2 0.02 0.10 0.08 -0.04 2.28 2.45 1xizA1 PRO 15 HB3 0.03 0.00 0.10 -0.04 2.02 2.12 1xizA1 PRO 15 HG2 0.03 0.04 -0.02 -0.04 2.03 2.04 1xizA1 PRO 15 HG3 0.03 0.02 0.05 -0.04 2.03 2.08 1xizA1 PRO 15 HD2 0.04 0.05 0.20 -0.04 3.68 3.93 1xizA1 PRO 15 HD3 0.04 0.18 0.19 -0.04 3.65 4.02 1xizA1 LYS 16 H 0.03 0.09 0.16 -0.55 8.42 8.14 1xizA1 LYS 16 HA 0.03 0.07 0.48 -0.75 4.32 4.14 1xizA1 LYS 16 HB2 0.02 0.00 0.06 -0.04 1.87 1.90 1xizA1 LYS 16 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 1xizA1 LYS 16 HG2 0.02 0.02 -0.11 -0.04 1.46 1.35 1xizA1 LYS 16 HG3 0.02 -0.01 0.05 -0.04 1.46 1.49 1xizA1 LYS 16 HD2 0.01 -0.03 0.01 -0.04 1.69 1.65 1xizA1 LYS 16 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1xizA1 LYS 16 HE2 0.02 0.13 -0.09 -0.04 2.99 3.01 1xizA1 LYS 16 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 1xizA1 GLU 17 H 0.02 0.15 0.13 -0.55 8.60 8.35 1xizA1 GLU 17 HA 0.01 0.02 0.29 -0.75 4.29 3.86 1xizA1 GLU 17 HB2 0.01 0.26 0.02 -0.04 2.09 2.34 1xizA1 GLU 17 HB3 0.01 -0.04 0.18 -0.04 1.99 2.10 1xizA1 GLU 17 HG2 0.01 -0.06 -0.28 -0.04 2.34 1.96 1xizA1 GLU 17 HG3 0.01 0.01 -0.06 -0.04 2.34 2.25 1xizA1 VAL 18 H 0.02 0.16 -0.25 -0.55 8.24 7.62 1xizA1 VAL 18 HA 0.01 0.12 0.81 -0.75 4.13 4.31 1xizA1 VAL 18 HB 0.02 -0.12 -0.03 -0.04 2.12 1.95 1xizA1 VAL 18 HG13 0.02 0.05 -0.15 -0.04 0.97 0.85 1xizA1 VAL 18 HG23 0.04 0.01 -0.10 -0.04 0.95 0.86 1xizA1 SER 19 H -0.00 0.06 0.12 -0.55 8.46 8.09 1xizA1 SER 19 HA -0.03 0.26 0.64 -0.75 4.49 4.62 1xizA1 SER 19 HB2 -0.05 -0.03 0.17 -0.04 3.95 4.00 1xizA1 SER 19 HB3 -0.03 0.14 0.07 -0.04 3.93 4.08 1xizA1 GLN 20 H -0.11 0.22 0.15 -0.55 8.47 8.18 1xizA1 GLN 20 HA -0.12 0.15 0.36 -0.75 4.36 4.00 1xizA1 GLN 20 HB2 -0.39 0.15 0.14 -0.04 2.15 2.01 1xizA1 GLN 20 HB3 -0.20 -0.06 0.15 -0.04 2.02 1.86 1xizA1 GLN 20 HG2 -0.19 -0.03 -0.19 -0.04 2.40 1.95 1xizA1 GLN 20 HG3 -0.58 0.01 -0.00 -0.04 2.39 1.78 1xizA1 GLN 20 HE21 -0.17 0.08 -0.08 -0.04 6.97 6.76 1xizA1 GLN 20 HE22 -0.15 -0.04 -0.07 -0.04 7.69 7.39 1xizA1 ASN 21 H -0.07 0.10 -0.11 -0.55 8.53 7.90 1xizA1 ASN 21 HA -0.03 0.11 0.36 -0.75 4.76 4.43 1xizA1 ASN 21 HB2 -0.04 -0.03 0.04 -0.04 2.88 2.81 1xizA1 ASN 21 HB3 -0.03 0.05 -0.06 -0.04 2.79 2.70 1xizA1 ASN 21 HD21 -0.05 0.05 -0.02 -0.04 7.03 6.97 1xizA1 ASN 21 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.64 1xizA1 ASP 22 H -0.01 0.03 -0.34 -0.55 8.40 7.53 1xizA1 ASP 22 HA 0.01 0.07 0.38 -0.75 4.63 4.33 1xizA1 ASP 22 HB2 0.01 0.10 0.07 -0.04 2.71 2.85 1xizA1 ASP 22 HB3 0.02 0.08 -0.01 -0.04 2.70 2.74 1xizA1 ILE 23 H 0.03 0.54 -0.24 -0.55 8.25 8.02 1xizA1 ILE 23 HA 0.06 0.04 0.29 -0.75 4.18 3.81 1xizA1 ILE 23 HB 0.13 0.15 0.09 -0.04 1.89 2.22 1xizA1 ILE 23 HG12 0.07 -0.03 -0.10 -0.04 1.49 1.38 1xizA1 ILE 23 HG13 0.05 0.27 -0.09 -0.04 1.21 1.40 1xizA1 ILE 23 HG23 0.12 -0.01 -0.21 -0.04 0.93 0.80 1xizA1 ILE 23 HD13 0.16 -0.01 -0.18 -0.04 0.88 0.81 1xizA1 ILE 24 H 0.05 0.52 -0.16 -0.55 8.25 8.11 1xizA1 ILE 24 HA 0.07 0.05 0.34 -0.75 4.18 3.89 1xizA1 ILE 24 HB 0.01 0.03 0.09 -0.04 1.89 1.98 1xizA1 ILE 24 HG12 0.10 -0.01 -0.07 -0.04 1.49 1.46 1xizA1 ILE 24 HG13 0.11 0.10 -0.00 -0.04 1.21 1.38 1xizA1 ILE 24 HG23 -0.03 -0.03 -0.14 -0.04 0.93 0.70 1xizA1 ILE 24 HD13 0.02 -0.03 -0.17 -0.04 0.88 0.67 1xizA1 LYS 25 H 0.02 0.58 -0.17 -0.55 8.42 8.29 1xizA1 LYS 25 HA 0.03 -0.06 0.41 -0.75 4.32 3.94 1xizA1 LYS 25 HB2 0.02 0.11 0.13 -0.04 1.87 2.08 1xizA1 LYS 25 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 1xizA1 LYS 25 HG2 -0.01 -0.11 -0.03 -0.04 1.46 1.28 1xizA1 LYS 25 HG3 -0.01 0.14 0.03 -0.04 1.46 1.57 1xizA1 LYS 25 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.53 1xizA1 LYS 25 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.59 1xizA1 LYS 25 HE2 -0.03 -0.03 -0.09 -0.04 2.99 2.81 1xizA1 LYS 25 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.86 1xizA1 ALA 26 H 0.04 0.62 -0.20 -0.55 8.40 8.31 1xizA1 ALA 26 HA 0.04 0.01 0.46 -0.75 4.34 4.10 1xizA1 ALA 26 HB3 0.04 0.01 0.04 -0.04 1.41 1.47 1xizA1 LEU 27 H 0.06 0.60 -0.10 -0.55 8.37 8.38 1xizA1 LEU 27 HA 0.06 0.10 0.35 -0.75 4.35 4.11 1xizA1 LEU 27 HB2 0.09 0.01 -0.01 -0.04 1.64 1.69 1xizA1 LEU 27 HB3 0.08 -0.02 -0.10 -0.04 1.64 1.55 1xizA1 LEU 27 HG 0.06 0.15 -0.05 -0.04 1.64 1.76 1xizA1 LEU 27 HD13 0.05 -0.00 -0.15 -0.04 0.93 0.79 1xizA1 LEU 27 HD23 0.05 -0.02 -0.34 -0.04 0.89 0.54 1xizA1 ALA 28 H 0.09 0.41 -0.33 -0.55 8.40 8.02 1xizA1 ALA 28 HA 0.14 0.05 0.47 -0.75 4.34 4.25 1xizA1 ALA 28 HB3 0.21 -0.02 0.01 -0.04 1.41 1.58 1xizA1 SER 29 H 0.06 0.43 -0.27 -0.55 8.46 8.14 1xizA1 SER 29 HA 0.05 -0.07 0.33 -0.75 4.49 4.04 1xizA1 SER 29 HB2 0.05 0.07 0.17 -0.04 3.95 4.19 1xizA1 SER 29 HB3 0.06 0.25 0.13 -0.04 3.93 4.33 1xizA1 PRO 30 HA 0.16 0.01 0.48 -0.51 4.44 4.58 1xizA1 PRO 30 HB2 0.24 -0.05 -0.08 -0.04 2.28 2.35 1xizA1 PRO 30 HB3 0.26 0.07 0.10 -0.04 2.02 2.41 1xizA1 PRO 30 HG2 -0.09 0.03 0.02 -0.04 2.03 1.95 1xizA1 PRO 30 HG3 0.08 0.14 0.09 -0.04 2.03 2.29 1xizA1 PRO 30 HD2 0.05 0.12 -0.44 -0.04 3.68 3.36 1xizA1 PRO 30 HD3 0.08 0.12 0.07 -0.04 3.65 3.88 1xizA1 LEU 31 H -0.11 0.35 -0.24 -0.55 8.37 7.82 1xizA1 LEU 31 HA -0.18 0.03 0.36 -0.75 4.35 3.81 1xizA1 LEU 31 HB2 -0.16 0.09 0.05 -0.04 1.64 1.58 1xizA1 LEU 31 HB3 -0.28 -0.07 -0.08 -0.04 1.64 1.17 1xizA1 LEU 31 HG -0.22 0.19 0.03 -0.04 1.64 1.60 1xizA1 LEU 31 HD13 -0.15 -0.01 -0.17 -0.04 0.93 0.56 1xizA1 LEU 31 HD23 -0.77 -0.01 -0.16 -0.04 0.89 -0.08 1xizA1 ILE 32 H -0.01 0.66 -0.11 -0.55 8.25 8.24 1xizA1 ILE 32 HA -0.02 0.05 0.31 -0.75 4.18 3.77 1xizA1 ILE 32 HB 0.04 0.14 0.10 -0.04 1.89 2.12 1xizA1 ILE 32 HG12 0.08 0.04 -0.11 -0.04 1.49 1.46 1xizA1 ILE 32 HG13 0.08 0.12 -0.07 -0.04 1.21 1.29 1xizA1 ILE 32 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1xizA1 ILE 32 HD13 0.10 -0.04 -0.08 -0.04 0.88 0.81 1xizA1 ASN 33 H 0.04 0.58 -0.12 -0.55 8.53 8.49 1xizA1 ASN 33 HA 0.03 0.02 0.45 -0.75 4.76 4.51 1xizA1 ASN 33 HB2 0.09 0.08 0.13 -0.04 2.88 3.14 1xizA1 ASN 33 HB3 0.05 -0.06 0.04 -0.04 2.79 2.77 1xizA1 ASN 33 HD21 0.04 -0.07 -0.05 -0.04 7.03 6.91 1xizA1 ASN 33 HD22 0.07 -0.02 -0.07 -0.04 7.74 7.67 1xizA1 ASP 34 H 0.08 0.51 -0.17 -0.55 8.40 8.28 1xizA1 ASP 34 HA 0.07 0.06 0.53 -0.75 4.63 4.54 1xizA1 ASP 34 HB2 0.16 0.04 0.11 -0.04 2.71 2.98 1xizA1 ASP 34 HB3 0.12 -0.04 0.09 -0.04 2.70 2.82 1xizA1 GLY 35 H 0.01 0.34 -0.62 -0.55 8.43 7.61 1xizA1 GLY 35 HA2 -0.01 0.07 0.29 -0.51 4.01 3.86 1xizA1 GLY 35 HA3 -0.00 0.04 0.45 -0.51 4.01 3.99 1xizA1 MET 36 H -0.04 0.40 -0.13 -0.55 8.47 8.15 1xizA1 MET 36 HA -0.09 0.08 0.45 -0.75 4.52 4.20 1xizA1 MET 36 HB2 -0.16 -0.08 0.01 -0.04 2.15 1.88 1xizA1 MET 36 HB3 -0.12 0.16 0.05 -0.04 2.03 2.07 1xizA1 MET 36 HG2 0.02 -0.00 -0.07 -0.04 2.63 2.53 1xizA1 MET 36 HG3 0.01 -0.05 -0.04 -0.04 2.56 2.43 1xizA1 MET 36 HE3 -0.07 0.01 -0.19 -0.04 2.10 1.81 1xizA1 VAL 37 H -0.12 0.27 -0.20 -0.55 8.24 7.65 1xizA1 VAL 37 HA -0.13 0.09 0.88 -0.75 4.13 4.22 1xizA1 VAL 37 HB -0.52 0.03 0.11 -0.04 2.12 1.69 1xizA1 VAL 37 HG13 -0.94 -0.02 -0.26 -0.04 0.97 -0.29 1xizA1 VAL 37 HG23 -0.28 0.00 -0.34 -0.04 0.95 0.29 1xizA1 VAL 38 H 0.10 0.51 0.19 -0.55 8.24 8.50 1xizA1 VAL 38 HA 0.07 0.13 0.43 -0.75 4.13 4.00 1xizA1 VAL 38 HB 0.14 -0.07 0.07 -0.04 2.12 2.21 1xizA1 VAL 38 HG13 0.18 0.06 0.01 -0.04 0.97 1.18 1xizA1 VAL 38 HG23 0.26 -0.02 -0.05 -0.04 0.95 1.10 1xizA1 SER 39 H 0.06 0.17 0.16 -0.55 8.46 8.30 1xizA1 SER 39 HA 0.05 0.15 0.34 -0.75 4.49 4.28 1xizA1 SER 39 HB2 0.03 0.02 0.05 -0.04 3.95 4.01 1xizA1 SER 39 HB3 0.03 0.08 0.14 -0.04 3.93 4.15 1xizA1 ASP 40 H 0.06 0.09 -0.32 -0.55 8.40 7.68 1xizA1 ASP 40 HA -0.01 0.25 0.94 -0.75 4.63 5.05 1xizA1 ASP 40 HB2 -0.19 -0.05 0.15 -0.04 2.71 2.58 1xizA1 ASP 40 HB3 -0.05 0.07 -0.02 -0.04 2.70 2.65 1xizA1 PHE 41 H 0.21 0.63 -0.38 -0.55 8.34 8.25 1xizA1 PHE 41 HA 0.05 -0.01 0.31 -0.75 4.62 4.22 1xizA1 PHE 41 HB2 0.05 0.17 0.05 -0.04 3.15 3.38 1xizA1 PHE 41 HB3 0.02 0.01 -0.01 -0.04 3.06 3.04 1xizA1 PHE 41 HD2 0.08 -0.01 -0.12 -0.04 7.28 7.18 1xizA1 PHE 41 HE2 0.08 0.03 -0.19 -0.04 7.38 7.26 1xizA1 PHE 41 HZ 0.09 0.13 -0.14 -0.04 7.32 7.35 1xizA1 ALA 42 H 0.10 0.22 -0.23 -0.55 8.40 7.95 1xizA1 ALA 42 HA -0.13 0.09 0.23 -0.75 4.34 3.78 1xizA1 ALA 42 HB3 0.01 0.03 -0.05 -0.04 1.41 1.35 1xizA1 ASP 43 H -0.14 0.23 -0.34 -0.55 8.40 7.61 1xizA1 ASP 43 HA -0.13 0.05 0.52 -0.75 4.63 4.32 1xizA1 ASP 43 HB2 -0.25 0.12 0.10 -0.04 2.71 2.64 1xizA1 ASP 43 HB3 -0.22 0.00 0.01 -0.04 2.70 2.45 1xizA1 HIS 44 H -0.29 0.40 -0.14 -0.55 8.41 7.83 1xizA1 HIS 44 HA -0.17 0.05 0.51 -0.75 4.63 4.26 1xizA1 HIS 44 HB2 -0.39 0.13 0.13 -0.04 3.26 3.09 1xizA1 HIS 44 HB3 -0.26 -0.08 0.03 -0.04 3.20 2.84 1xizA1 HIS 44 HD2 -0.57 -0.04 -0.21 -0.04 6.97 6.09 1xizA1 HIS 44 HE1 -0.15 0.02 -0.04 -0.04 7.75 7.53 1xizA1 VAL 45 H -0.30 0.54 -0.17 -0.55 8.24 7.76 1xizA1 VAL 45 HA -0.19 0.15 0.30 -0.75 4.13 3.63 1xizA1 VAL 45 HB -0.25 0.11 0.04 -0.04 2.12 1.99 1xizA1 VAL 45 HG13 -0.08 -0.00 -0.21 -0.04 0.97 0.64 1xizA1 VAL 45 HG23 -0.83 0.03 -0.21 -0.04 0.95 -0.09 1xizA1 ILE 46 H -0.12 0.48 -0.19 -0.55 8.25 7.87 1xizA1 ILE 46 HA -0.05 0.01 0.35 -0.75 4.18 3.73 1xizA1 ILE 46 HB -0.08 0.07 0.18 -0.04 1.89 2.01 1xizA1 ILE 46 HG12 -0.05 -0.08 -0.00 -0.04 1.49 1.31 1xizA1 ILE 46 HG13 -0.07 0.26 0.07 -0.04 1.21 1.43 1xizA1 ILE 46 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.68 1xizA1 ILE 46 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.71 1xizA1 THR 47 H -0.07 0.54 -0.13 -0.55 8.28 8.08 1xizA1 THR 47 HA -0.03 0.00 0.36 -0.75 4.39 3.96 1xizA1 THR 47 HB 0.02 0.06 0.14 -0.04 4.32 4.50 1xizA1 THR 47 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.15 1xizA1 ARG 48 H -0.01 0.53 -0.20 -0.55 8.46 8.23 1xizA1 ARG 48 HA 0.13 -0.04 0.43 -0.75 4.34 4.11 1xizA1 ARG 48 HB2 0.01 -0.13 0.22 -0.04 1.90 1.96 1xizA1 ARG 48 HB3 -0.08 0.15 0.32 -0.04 1.80 2.16 1xizA1 ARG 48 HG2 -0.28 0.13 0.08 -0.04 1.67 1.56 1xizA1 ARG 48 HG3 -0.11 0.08 -0.19 -0.04 1.67 1.40 1xizA1 ARG 48 HD2 -0.02 0.04 -0.00 -0.04 3.22 3.19 1xizA1 ARG 48 HD3 0.26 -0.06 0.12 -0.04 3.22 3.50 1xizA1 GLU 49 H -0.02 0.65 -0.09 -0.55 8.60 8.59 1xizA1 GLU 49 HA 0.04 0.14 0.27 -0.75 4.29 3.99 1xizA1 GLU 49 HB2 0.02 0.02 0.12 -0.04 2.09 2.21 1xizA1 GLU 49 HB3 -0.01 0.07 0.12 -0.04 1.99 2.13 1xizA1 GLU 49 HG2 0.08 -0.06 -0.03 -0.04 2.34 2.29 1xizA1 GLU 49 HG3 0.00 -0.00 -0.16 -0.04 2.34 2.14 1xizA1 GLN 50 H -0.03 0.49 -0.21 -0.55 8.47 8.18 1xizA1 GLN 50 HA -0.05 -0.02 0.43 -0.75 4.36 3.96 1xizA1 GLN 50 HB2 -0.05 0.11 0.10 -0.04 2.15 2.26 1xizA1 GLN 50 HB3 -0.06 -0.06 0.03 -0.04 2.02 1.89 1xizA1 GLN 50 HG2 -0.06 -0.09 0.00 -0.04 2.40 2.21 1xizA1 GLN 50 HG3 -0.05 0.33 0.05 -0.04 2.39 2.67 1xizA1 GLN 50 HE21 -0.05 -0.04 -0.04 -0.04 6.97 6.80 1xizA1 GLN 50 HE22 -0.06 -0.06 -0.04 -0.04 7.69 7.48 1xizA1 ASN 51 H -0.04 0.37 -0.24 -0.55 8.53 8.07 1xizA1 ASN 51 HA -0.26 0.04 0.60 -0.75 4.76 4.38 1xizA1 ASN 51 HB2 -0.01 0.06 0.18 -0.04 2.88 3.07 1xizA1 ASN 51 HB3 -0.72 -0.07 0.01 -0.04 2.79 1.97 1xizA1 ASN 51 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 1xizA1 ASN 51 HD22 0.10 -0.04 -0.02 -0.04 7.74 7.74 1xizA1 PHE 52 H 0.09 0.87 0.06 -0.55 8.34 8.80 1xizA1 PHE 52 HA 0.02 0.15 0.81 -0.75 4.62 4.85 1xizA1 PHE 52 HB2 0.01 -0.03 0.17 -0.04 3.15 3.25 1xizA1 PHE 52 HB3 0.04 0.01 0.08 -0.04 3.06 3.14 1xizA1 PHE 52 HD2 0.01 0.05 0.02 -0.04 7.28 7.32 1xizA1 PHE 52 HE2 0.01 -0.04 -0.02 -0.04 7.38 7.29 1xizA1 PHE 52 HZ 0.01 -0.05 -0.03 -0.04 7.32 7.21 1xizA1 PRO 53 HA 0.11 0.02 0.51 -0.51 4.44 4.57 1xizA1 PRO 53 HB2 0.10 0.11 -0.17 -0.04 2.28 2.29 1xizA1 PRO 53 HB3 0.05 0.00 0.08 -0.04 2.02 2.11 1xizA1 PRO 53 HG2 0.08 0.06 -0.18 -0.04 2.03 1.95 1xizA1 PRO 53 HG3 0.03 0.00 -0.10 -0.04 2.03 1.92 1xizA1 PRO 53 HD2 0.04 0.10 0.14 -0.04 3.68 3.91 1xizA1 PRO 53 HD3 -0.02 0.22 -0.16 -0.04 3.65 3.65 1xizA1 THR 54 H 0.20 0.04 0.14 -0.55 8.28 8.12 1xizA1 THR 54 HA 0.14 0.29 0.95 -0.75 4.39 5.01 1xizA1 THR 54 HB 0.16 -0.06 0.09 -0.04 4.32 4.47 1xizA1 THR 54 HG23 0.18 0.07 -0.14 -0.04 1.22 1.28 1xizA1 GLY 55 H 0.14 0.43 -0.01 -0.55 8.43 8.44 1xizA1 GLY 55 HA2 0.01 0.15 0.68 -0.51 4.01 4.34 1xizA1 GLY 55 HA3 0.11 0.09 0.18 -0.51 4.01 3.88 1xizA1 LEU 56 H 0.00 0.88 0.39 -0.55 8.37 9.09 1xizA1 LEU 56 HA 0.03 0.12 0.87 -0.75 4.35 4.62 1xizA1 LEU 56 HB2 0.03 -0.03 0.19 -0.04 1.64 1.78 1xizA1 LEU 56 HB3 0.02 -0.01 0.01 -0.04 1.64 1.63 1xizA1 LEU 56 HG 0.04 0.09 -0.24 -0.04 1.64 1.49 1xizA1 LEU 56 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 1xizA1 LEU 56 HD23 0.03 0.02 -0.10 -0.04 0.89 0.81 1xizA1 PRO 57 HA 0.02 0.14 0.44 -0.51 4.44 4.53 1xizA1 PRO 57 HB2 0.02 0.03 0.15 -0.04 2.28 2.45 1xizA1 PRO 57 HB3 0.03 0.04 0.01 -0.04 2.02 2.06 1xizA1 PRO 57 HG2 0.02 0.04 -0.01 -0.04 2.03 2.04 1xizA1 PRO 57 HG3 0.02 -0.01 0.04 -0.04 2.03 2.04 1xizA1 PRO 57 HD2 0.02 0.10 0.16 -0.04 3.68 3.92 1xizA1 PRO 57 HD3 0.03 0.11 0.05 -0.04 3.65 3.81 1xizA1 VAL 58 H 0.01 0.38 -0.27 -0.55 8.24 7.81 1xizA1 VAL 58 HA 0.01 0.06 0.55 -0.75 4.13 3.99 1xizA1 VAL 58 HB 0.00 0.14 0.01 -0.04 2.12 2.23 1xizA1 VAL 58 HG13 0.00 -0.04 -0.12 -0.04 0.97 0.77 1xizA1 VAL 58 HG23 0.02 0.06 0.00 -0.04 0.95 1.00 1xizA1 GLU 59 H 0.01 0.13 0.15 -0.55 8.60 8.34 1xizA1 GLU 59 HA 0.01 0.17 0.70 -0.75 4.29 4.42 1xizA1 GLU 59 HB2 0.00 -0.02 0.07 -0.04 2.09 2.11 1xizA1 GLU 59 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 1xizA1 GLU 59 HG2 0.01 0.04 -0.13 -0.04 2.34 2.21 1xizA1 GLU 59 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 1xizA1 PRO 60 HA 0.01 0.06 0.36 -0.51 4.44 4.35 1xizA1 PRO 60 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 1xizA1 PRO 60 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 1xizA1 PRO 60 HG2 0.01 0.07 -0.07 -0.04 2.03 2.00 1xizA1 PRO 60 HG3 0.01 -0.00 0.03 -0.04 2.03 2.03 1xizA1 PRO 60 HD2 0.01 0.12 0.36 -0.04 3.68 4.13 1xizA1 PRO 60 HD3 0.01 0.06 0.09 -0.04 3.65 3.76 1xizA1 VAL 61 H 0.01 0.20 -0.26 -0.55 8.24 7.65 1xizA1 VAL 61 HA 0.01 0.14 0.90 -0.75 4.13 4.42 1xizA1 VAL 61 HB 0.01 -0.02 -0.08 -0.04 2.12 1.99 1xizA1 VAL 61 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 1xizA1 VAL 61 HG23 -0.01 0.03 -0.13 -0.04 0.95 0.79 1xizA1 GLY 62 H 0.01 0.20 0.20 -0.55 8.43 8.29 1xizA1 GLY 62 HA2 0.01 0.16 0.54 -0.51 4.01 4.21 1xizA1 GLY 62 HA3 0.00 0.14 0.25 -0.51 4.01 3.89 1xizA1 VAL 63 H -0.00 0.43 0.39 -0.55 8.24 8.51 1xizA1 VAL 63 HA -0.08 0.37 1.12 -0.75 4.13 4.79 1xizA1 VAL 63 HB 0.06 -0.06 0.12 -0.04 2.12 2.19 1xizA1 VAL 63 HG13 0.21 0.00 -0.05 -0.04 0.97 1.09 1xizA1 VAL 63 HG23 0.08 0.05 -0.13 -0.04 0.95 0.91 1xizA1 ALA 64 H -0.12 0.45 0.43 -0.55 8.40 8.60 1xizA1 ALA 64 HA -0.13 0.32 0.87 -0.75 4.34 4.65 1xizA1 ALA 64 HB3 -0.81 -0.03 -0.05 -0.04 1.41 0.48 1xizA1 ILE 65 H 0.05 0.39 0.13 -0.55 8.25 8.27 1xizA1 ILE 65 HA 0.16 0.39 1.04 -0.75 4.18 5.02 1xizA1 ILE 65 HB 0.11 -0.01 0.15 -0.04 1.89 2.10 1xizA1 ILE 65 HG12 0.08 -0.07 -0.01 -0.04 1.49 1.45 1xizA1 ILE 65 HG13 0.23 0.15 0.09 -0.04 1.21 1.64 1xizA1 ILE 65 HG23 0.12 0.00 0.09 -0.04 0.93 1.10 1xizA1 ILE 65 HD13 0.14 -0.06 -0.41 -0.04 0.88 0.51 1xizA1 PRO 66 HA 0.10 0.08 0.55 -0.51 4.44 4.66 1xizA1 PRO 66 HB2 0.08 0.01 -0.05 -0.04 2.28 2.27 1xizA1 PRO 66 HB3 0.16 -0.00 0.05 -0.04 2.02 2.19 1xizA1 PRO 66 HG2 0.11 0.01 -0.06 -0.04 2.03 2.05 1xizA1 PRO 66 HG3 0.14 0.01 -0.09 -0.04 2.03 2.04 1xizA1 PRO 66 HD2 0.04 0.22 -0.37 -0.04 3.68 3.53 1xizA1 PRO 66 HD3 -0.02 0.01 -0.18 -0.04 3.65 3.41 1xizA1 HIS 67 H -0.24 0.34 0.31 -0.55 8.41 8.28 1xizA1 HIS 67 HA 0.11 0.12 0.56 -0.75 4.63 4.67 1xizA1 HIS 67 HB2 0.12 -0.04 0.21 -0.04 3.26 3.51 1xizA1 HIS 67 HB3 0.10 0.08 -0.04 -0.04 3.20 3.30 1xizA1 HIS 67 HD2 0.05 0.03 -0.17 -0.04 6.97 6.83 1xizA1 HIS 67 HE1 0.06 0.04 -0.02 -0.04 7.75 7.78 1xizA1 THR 68 H 0.24 0.27 0.16 -0.55 8.28 8.40 1xizA1 THR 68 HA -0.02 0.19 0.67 -0.75 4.39 4.46 1xizA1 THR 68 HB -0.16 0.02 -0.40 -0.04 4.32 3.74 1xizA1 THR 68 HG23 0.16 0.05 -0.14 -0.04 1.22 1.26 1xizA1 ASP 69 H 0.17 0.11 0.12 -0.55 8.40 8.24 1xizA1 ASP 69 HA -0.04 0.12 0.47 -0.75 4.63 4.43 1xizA1 ASP 69 HB2 -0.07 0.08 0.15 -0.04 2.71 2.83 1xizA1 ASP 69 HB3 -0.45 -0.06 0.07 -0.04 2.70 2.22 1xizA1 HIS 70 H -0.33 0.13 0.17 -0.55 8.41 7.84 1xizA1 HIS 70 HA 0.05 0.22 0.45 -0.75 4.63 4.60 1xizA1 HIS 70 HB2 -0.01 0.05 -0.06 -0.04 3.26 3.21 1xizA1 HIS 70 HB3 0.01 0.09 -0.01 -0.04 3.20 3.24 1xizA1 HIS 70 HD2 -0.02 0.03 0.01 -0.04 6.97 6.95 1xizA1 HIS 70 HE1 -0.05 0.03 0.00 -0.04 7.75 7.69 1xizA1 LYS 71 H -0.47 -0.01 -0.39 -0.55 8.42 7.00 1xizA1 LYS 71 HA -0.08 0.18 0.46 -0.75 4.32 4.12 1xizA1 LYS 71 HB2 -0.27 0.04 0.08 -0.04 1.87 1.68 1xizA1 LYS 71 HB3 -0.35 -0.03 0.07 -0.04 1.79 1.43 1xizA1 LYS 71 HG2 -1.03 -0.11 -0.06 -0.04 1.46 0.21 1xizA1 LYS 71 HG3 -1.57 0.05 -0.34 -0.04 1.46 -0.44 1xizA1 LYS 71 HD2 -0.36 0.00 -0.01 -0.04 1.69 1.27 1xizA1 LYS 71 HD3 -0.64 -0.01 -0.04 -0.04 1.68 0.94 1xizA1 LYS 71 HE2 -0.21 -0.01 -0.09 -0.04 2.99 2.65 1xizA1 LYS 71 HE3 -0.19 0.03 -0.02 -0.04 2.99 2.76 1xizA1 TYR 72 H -0.13 0.34 -0.43 -0.55 8.29 7.53 1xizA1 TYR 72 HA 0.05 0.14 0.66 -0.75 4.56 4.65 1xizA1 TYR 72 HB2 0.22 0.15 -0.02 -0.04 3.06 3.37 1xizA1 TYR 72 HB3 0.26 -0.12 0.10 -0.04 2.98 3.19 1xizA1 TYR 72 HD2 -0.08 0.04 -0.05 -0.04 7.15 7.02 1xizA1 TYR 72 HE2 -0.25 0.01 -0.03 -0.04 6.85 6.54 1xizA1 VAL 73 H 0.09 0.43 -0.45 -0.55 8.24 7.75 1xizA1 VAL 73 HA -0.05 0.14 0.94 -0.75 4.13 4.41 1xizA1 VAL 73 HB 0.08 0.11 -0.20 -0.04 2.12 2.07 1xizA1 VAL 73 HG13 -0.03 -0.01 -0.54 -0.04 0.97 0.36 1xizA1 VAL 73 HG23 0.12 -0.04 -0.28 -0.04 0.95 0.71 1xizA1 ARG 74 H -0.04 0.59 0.18 -0.55 8.46 8.64 1xizA1 ARG 74 HA 0.00 0.22 1.04 -0.75 4.34 4.84 1xizA1 ARG 74 HB2 -0.01 -0.04 0.11 -0.04 1.90 1.92 1xizA1 ARG 74 HB3 0.01 -0.05 -0.10 -0.04 1.80 1.62 1xizA1 ARG 74 HG2 -0.03 -0.02 -0.32 -0.04 1.67 1.26 1xizA1 ARG 74 HG3 -0.03 0.12 -0.09 -0.04 1.67 1.63 1xizA1 ARG 74 HD2 0.00 -0.06 -0.05 -0.04 3.22 3.07 1xizA1 ARG 74 HD3 0.01 -0.12 -0.16 -0.04 3.22 2.91 1xizA1 GLN 75 H -0.05 0.37 0.11 -0.55 8.47 8.34 1xizA1 GLN 75 HA -0.02 0.03 0.63 -0.75 4.36 4.25 1xizA1 GLN 75 HB2 -0.09 0.06 -0.23 -0.04 2.15 1.86 1xizA1 GLN 75 HB3 -0.15 -0.04 0.07 -0.04 2.02 1.86 1xizA1 GLN 75 HG2 -0.45 0.07 -0.01 -0.04 2.40 1.97 1xizA1 GLN 75 HG3 -0.04 -0.04 0.16 -0.04 2.39 2.43 1xizA1 GLN 75 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 1xizA1 GLN 75 HE22 0.01 -0.01 0.06 -0.04 7.69 7.70 1xizA1 ASN 76 H 0.04 0.10 0.16 -0.55 8.53 8.28 1xizA1 ASN 76 HA 0.02 0.26 0.62 -0.75 4.76 4.91 1xizA1 ASN 76 HB2 0.08 0.29 0.17 -0.04 2.88 3.37 1xizA1 ASN 76 HB3 0.02 -0.01 0.05 -0.04 2.79 2.81 1xizA1 ASN 76 HD21 -0.01 -0.07 0.02 -0.04 7.03 6.93 1xizA1 ASN 76 HD22 0.01 0.17 0.03 -0.04 7.74 7.92 1xizA1 ALA 77 H 0.02 0.55 0.45 -0.55 8.40 8.88 1xizA1 ALA 77 HA 0.16 0.13 0.69 -0.75 4.34 4.57 1xizA1 ALA 77 HB3 0.03 0.02 -0.01 -0.04 1.41 1.40 1xizA1 ILE 78 H 0.23 0.55 0.31 -0.55 8.25 8.79 1xizA1 ILE 78 HA 0.09 0.28 1.00 -0.75 4.18 4.79 1xizA1 ILE 78 HB 0.04 -0.02 0.04 -0.04 1.89 1.91 1xizA1 ILE 78 HG12 -0.01 0.04 -0.05 -0.04 1.49 1.42 1xizA1 ILE 78 HG13 -0.06 -0.11 -0.42 -0.04 1.21 0.58 1xizA1 ILE 78 HG23 0.14 0.02 -0.21 -0.04 0.93 0.84 1xizA1 ILE 78 HD13 -0.31 -0.01 -0.12 -0.04 0.88 0.40 1xizA1 SER 79 H 0.13 0.57 0.25 -0.55 8.46 8.87 1xizA1 SER 79 HA 0.19 0.22 1.01 -0.75 4.49 5.15 1xizA1 SER 79 HB2 -0.12 -0.09 -0.02 -0.04 3.95 3.67 1xizA1 SER 79 HB3 0.06 -0.12 0.10 -0.04 3.93 3.93 1xizA1 VAL 80 H 0.30 0.82 0.39 -0.55 8.24 9.20 1xizA1 VAL 80 HA 0.08 0.30 1.15 -0.75 4.13 4.90 1xizA1 VAL 80 HB 0.29 -0.05 0.17 -0.04 2.12 2.49 1xizA1 VAL 80 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.72 1xizA1 VAL 80 HG23 0.37 -0.00 -0.11 -0.04 0.95 1.17 1xizA1 GLY 81 H -0.09 0.61 0.41 -0.55 8.43 8.82 1xizA1 GLY 81 HA2 -0.01 0.33 1.03 -0.51 4.01 4.84 1xizA1 GLY 81 HA3 -0.02 -0.05 0.29 -0.51 4.01 3.72 1xizA1 ILE 82 H -0.14 0.54 0.34 -0.55 8.25 8.44 1xizA1 ILE 82 HA -0.16 0.23 1.02 -0.75 4.18 4.53 1xizA1 ILE 82 HB -0.78 -0.14 0.17 -0.04 1.89 1.10 1xizA1 ILE 82 HG12 -0.24 -0.11 -0.17 -0.04 1.49 0.93 1xizA1 ILE 82 HG13 -0.39 0.07 -0.06 -0.04 1.21 0.79 1xizA1 ILE 82 HG23 -0.17 0.05 -0.08 -0.04 0.93 0.69 1xizA1 ILE 82 HD13 -0.14 0.02 -0.13 -0.04 0.88 0.60 1xizA1 LEU 83 H -0.06 0.86 0.28 -0.55 8.37 8.91 1xizA1 LEU 83 HA 0.01 -0.01 0.67 -0.75 4.35 4.27 1xizA1 LEU 83 HB2 0.01 0.07 0.10 -0.04 1.64 1.78 1xizA1 LEU 83 HB3 0.03 -0.00 0.06 -0.04 1.64 1.69 1xizA1 LEU 83 HG -0.02 0.10 -0.24 -0.04 1.64 1.44 1xizA1 LEU 83 HD13 0.09 0.03 -0.20 -0.04 0.93 0.80 1xizA1 LEU 83 HD23 0.03 -0.04 -0.23 -0.04 0.89 0.61 1xizA1 ALA 84 H 0.04 0.26 0.15 -0.55 8.40 8.30 1xizA1 ALA 84 HA 0.06 0.08 0.43 -0.75 4.34 4.15 1xizA1 ALA 84 HB3 0.04 -0.00 0.07 -0.04 1.41 1.47 1xizA1 GLU 85 H 0.03 0.20 -0.14 -0.55 8.60 8.14 1xizA1 GLU 85 HA 0.02 0.18 0.67 -0.75 4.29 4.41 1xizA1 GLU 85 HB2 0.02 0.05 0.09 -0.04 2.09 2.20 1xizA1 GLU 85 HB3 0.02 -0.05 -0.14 -0.04 1.99 1.79 1xizA1 GLU 85 HG2 0.03 -0.12 -0.01 -0.04 2.34 2.19 1xizA1 GLU 85 HG3 0.03 0.26 -0.33 -0.04 2.34 2.26 1xizA1 PRO 86 HA 0.04 0.44 0.44 -0.51 4.44 4.85 1xizA1 PRO 86 HB2 0.04 -0.08 -0.17 -0.04 2.28 2.03 1xizA1 PRO 86 HB3 0.03 0.09 -0.11 -0.04 2.02 1.99 1xizA1 PRO 86 HG2 0.02 -0.04 0.06 -0.04 2.03 2.04 1xizA1 PRO 86 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 1xizA1 PRO 86 HD2 0.02 0.03 0.20 -0.04 3.68 3.90 1xizA1 PRO 86 HD3 0.02 0.17 0.10 -0.04 3.65 3.89 1xizA1 VAL 87 H 0.10 0.72 0.31 -0.55 8.24 8.82 1xizA1 VAL 87 HA 0.06 0.11 0.89 -0.75 4.13 4.43 1xizA1 VAL 87 HB 0.23 -0.00 0.02 -0.04 2.12 2.32 1xizA1 VAL 87 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 1xizA1 VAL 87 HG23 0.06 0.05 -0.14 -0.04 0.95 0.88 1xizA1 ASN 88 H 0.03 0.10 0.10 -0.55 8.53 8.20 1xizA1 ASN 88 HA 0.12 0.32 0.57 -0.75 4.76 5.02 1xizA1 ASN 88 HB2 -0.01 -0.06 0.11 -0.04 2.88 2.88 1xizA1 ASN 88 HB3 0.00 0.01 -0.13 -0.04 2.79 2.63 1xizA1 ASN 88 HD21 0.01 0.02 -0.08 -0.04 7.03 6.95 1xizA1 ASN 88 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 1xizA1 PHE 89 H 0.23 0.61 0.39 -0.55 8.34 9.02 1xizA1 PHE 89 HA 0.01 0.11 0.82 -0.75 4.62 4.80 1xizA1 PHE 89 HB2 0.02 0.05 0.09 -0.04 3.15 3.27 1xizA1 PHE 89 HB3 0.03 -0.00 0.02 -0.04 3.06 3.06 1xizA1 PHE 89 HD2 0.02 0.05 -0.22 -0.04 7.28 7.09 1xizA1 PHE 89 HE2 0.01 -0.00 -0.13 -0.04 7.38 7.22 1xizA1 PHE 89 HZ 0.01 -0.02 -0.10 -0.04 7.32 7.17 1xizA1 GLU 90 H 0.07 0.14 0.13 -0.55 8.60 8.40 1xizA1 GLU 90 HA 0.05 0.09 0.52 -0.75 4.29 4.19 1xizA1 GLU 90 HB2 0.04 -0.01 0.08 -0.04 2.09 2.16 1xizA1 GLU 90 HB3 0.03 0.15 0.01 -0.04 1.99 2.14 1xizA1 GLU 90 HG2 -0.00 0.02 0.01 -0.04 2.34 2.32 1xizA1 GLU 90 HG3 -0.02 -0.09 0.05 -0.04 2.34 2.24 1xizA1 ASP 91 H 0.05 0.30 0.10 -0.55 8.40 8.29 1xizA1 ASP 91 HA 0.07 0.07 0.41 -0.75 4.63 4.43 1xizA1 ASP 91 HB2 0.04 0.28 0.07 -0.04 2.71 3.06 1xizA1 ASP 91 HB3 0.04 0.01 0.09 -0.04 2.70 2.80 1xizA1 MET 92 H 0.07 0.77 0.30 -0.55 8.47 9.06 1xizA1 MET 92 HA 0.09 0.27 0.30 -0.75 4.52 4.43 1xizA1 MET 92 HB2 0.08 -0.05 -0.05 -0.04 2.15 2.09 1xizA1 MET 92 HB3 0.06 -0.07 0.04 -0.04 2.03 2.02 1xizA1 MET 92 HG2 0.08 -0.07 -0.06 -0.04 2.63 2.54 1xizA1 MET 92 HG3 0.12 0.28 0.14 -0.04 2.56 3.05 1xizA1 MET 92 HE3 0.04 -0.02 -0.07 -0.04 2.10 2.01 1xizA1 GLY 93 H 0.05 0.03 -0.27 -0.55 8.43 7.69 1xizA1 GLY 93 HA2 0.04 0.12 0.44 -0.51 4.01 4.10 1xizA1 GLY 93 HA3 0.03 -0.05 0.27 -0.51 4.01 3.76 1xizA1 GLY 94 H 0.04 0.52 -0.46 -0.55 8.43 7.98 1xizA1 GLY 94 HA2 0.03 0.08 0.27 -0.51 4.01 3.87 1xizA1 GLY 94 HA3 0.03 0.11 0.64 -0.51 4.01 4.28 1xizA1 GLU 95 H 0.03 -0.08 -0.32 -0.55 8.60 7.67 1xizA1 GLU 95 HA 0.02 0.07 0.35 -0.75 4.29 3.98 1xizA1 GLU 95 HB2 0.02 0.00 0.01 -0.04 2.09 2.08 1xizA1 GLU 95 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 1xizA1 GLU 95 HG2 0.02 -0.08 -0.06 -0.04 2.34 2.18 1xizA1 GLU 95 HG3 0.02 0.01 -0.00 -0.04 2.34 2.33 1xizA1 PRO 96 HA 0.01 0.12 0.47 -0.51 4.44 4.53 1xizA1 PRO 96 HB2 0.01 0.01 -0.00 -0.04 2.28 2.25 1xizA1 PRO 96 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 1xizA1 PRO 96 HG2 0.01 -0.09 0.14 -0.04 2.03 2.06 1xizA1 PRO 96 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 1xizA1 PRO 96 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 1xizA1 PRO 96 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 1xizA1 ASP 97 H 0.01 0.03 -0.05 -0.55 8.40 7.85 1xizA1 ASP 97 HA 0.01 0.08 0.48 -0.75 4.63 4.44 1xizA1 ASP 97 HB2 0.02 -0.06 0.06 -0.04 2.71 2.68 1xizA1 ASP 97 HB3 0.02 0.14 0.02 -0.04 2.70 2.83 1xizA1 PRO 98 HA 0.04 0.04 0.53 -0.51 4.44 4.54 1xizA1 PRO 98 HB2 0.04 -0.03 -0.09 -0.04 2.28 2.16 1xizA1 PRO 98 HB3 0.02 0.02 -0.00 -0.04 2.02 2.01 1xizA1 PRO 98 HG2 0.03 0.01 -0.09 -0.04 2.03 1.93 1xizA1 PRO 98 HG3 0.01 0.00 0.00 -0.04 2.03 2.01 1xizA1 PRO 98 HD2 0.02 0.02 0.20 -0.04 3.68 3.88 1xizA1 PRO 98 HD3 0.01 0.20 0.21 -0.04 3.65 4.03 1xizA1 VAL 99 H 0.09 0.89 0.29 -0.55 8.24 8.96 1xizA1 VAL 99 HA 0.05 0.23 0.73 -0.75 4.13 4.39 1xizA1 VAL 99 HB 0.11 -0.06 0.03 -0.04 2.12 2.15 1xizA1 VAL 99 HG13 0.03 0.01 -0.35 -0.04 0.97 0.63 1xizA1 VAL 99 HG23 0.06 -0.02 -0.32 -0.04 0.95 0.62 1xizA1 PRO 100 HA 0.07 0.05 0.31 -0.51 4.44 4.36 1xizA1 PRO 100 HB2 0.03 0.03 0.06 -0.04 2.28 2.35 1xizA1 PRO 100 HB3 0.03 0.01 -0.01 -0.04 2.02 2.01 1xizA1 PRO 100 HG2 0.03 0.02 0.16 -0.04 2.03 2.19 1xizA1 PRO 100 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1xizA1 PRO 100 HD2 0.03 0.08 0.15 -0.04 3.68 3.90 1xizA1 PRO 100 HD3 0.03 0.23 0.08 -0.04 3.65 3.96 1xizA1 VAL 101 H 0.14 0.72 0.20 -0.55 8.24 8.75 1xizA1 VAL 101 HA -0.01 0.06 0.42 -0.75 4.13 3.84 1xizA1 VAL 101 HB 0.10 0.08 0.03 -0.04 2.12 2.29 1xizA1 VAL 101 HG13 -0.26 -0.01 -0.36 -0.04 0.97 0.30 1xizA1 VAL 101 HG23 -0.16 0.02 -0.25 -0.04 0.95 0.52 1xizA1 ARG 102 H -0.04 0.54 0.30 -0.55 8.46 8.71 1xizA1 ARG 102 HA -0.01 0.16 0.86 -0.75 4.34 4.59 1xizA1 ARG 102 HB2 -0.02 0.01 0.10 -0.04 1.90 1.95 1xizA1 ARG 102 HB3 -0.02 0.04 0.01 -0.04 1.80 1.79 1xizA1 ARG 102 HG2 0.01 -0.00 -0.32 -0.04 1.67 1.32 1xizA1 ARG 102 HG3 0.00 0.01 -0.06 -0.04 1.67 1.59 1xizA1 ARG 102 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 1xizA1 ARG 102 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1xizA1 VAL 103 H -0.10 0.39 0.32 -0.55 8.24 8.31 1xizA1 VAL 103 HA -0.19 0.33 1.19 -0.75 4.13 4.71 1xizA1 VAL 103 HB -0.17 -0.00 0.10 -0.04 2.12 2.00 1xizA1 VAL 103 HG13 -0.60 -0.01 -0.14 -0.04 0.97 0.19 1xizA1 VAL 103 HG23 -0.09 0.00 -0.14 -0.04 0.95 0.68 1xizA1 VAL 104 H -0.25 0.73 0.36 -0.55 8.24 8.53 1xizA1 VAL 104 HA -0.22 0.16 1.10 -0.75 4.13 4.42 1xizA1 VAL 104 HB -0.07 -0.05 0.12 -0.04 2.12 2.08 1xizA1 VAL 104 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 1xizA1 VAL 104 HG23 -0.14 -0.00 -0.27 -0.04 0.95 0.50 1xizA1 PHE 105 H 0.07 0.70 0.32 -0.55 8.34 8.88 1xizA1 PHE 105 HA 0.08 0.17 0.93 -0.75 4.62 5.04 1xizA1 PHE 105 HB2 0.06 0.02 0.24 -0.04 3.15 3.43 1xizA1 PHE 105 HB3 0.10 -0.01 -0.00 -0.04 3.06 3.11 1xizA1 PHE 105 HD2 0.07 0.02 -0.06 -0.04 7.28 7.28 1xizA1 PHE 105 HE2 0.09 0.01 -0.10 -0.04 7.38 7.33 1xizA1 PHE 105 HZ 0.07 0.01 -0.12 -0.04 7.32 7.23 1xizA1 MET 106 H 0.15 0.70 0.21 -0.55 8.47 8.98 1xizA1 MET 106 HA 0.17 0.23 0.63 -0.75 4.52 4.79 1xizA1 MET 106 HB2 0.13 -0.07 0.00 -0.04 2.15 2.17 1xizA1 MET 106 HB3 0.13 0.04 0.17 -0.04 2.03 2.34 1xizA1 MET 106 HG2 0.26 -0.05 -0.40 -0.04 2.63 2.40 1xizA1 MET 106 HG3 0.21 0.08 -0.15 -0.04 2.56 2.67 1xizA1 MET 106 HE3 0.14 0.02 -0.33 -0.04 2.10 1.88 1xizA1 LEU 107 H 0.21 0.59 0.26 -0.55 8.37 8.89 1xizA1 LEU 107 HA 0.11 0.19 1.00 -0.75 4.35 4.90 1xizA1 LEU 107 HB2 0.11 -0.04 0.09 -0.04 1.64 1.76 1xizA1 LEU 107 HB3 0.05 -0.07 -0.03 -0.04 1.64 1.54 1xizA1 LEU 107 HG 0.14 0.20 -0.05 -0.04 1.64 1.89 1xizA1 LEU 107 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.78 1xizA1 LEU 107 HD23 0.08 -0.00 -0.28 -0.04 0.89 0.64 1xizA1 ALA 108 H 0.07 0.74 0.24 -0.55 8.40 8.91 1xizA1 ALA 108 HA 0.22 0.10 0.83 -0.75 4.34 4.74 1xizA1 ALA 108 HB3 -0.12 0.01 0.02 -0.04 1.41 1.28 1xizA1 LEU 109 H 0.13 0.25 -0.07 -0.55 8.37 8.13 1xizA1 LEU 109 HA 0.02 0.11 0.95 -0.75 4.35 4.68 1xizA1 LEU 109 HB2 0.05 0.02 0.02 -0.04 1.64 1.69 1xizA1 LEU 109 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.55 1xizA1 LEU 109 HG 0.03 0.00 -0.25 -0.04 1.64 1.38 1xizA1 LEU 109 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1xizA1 LEU 109 HD23 -0.02 0.04 -0.16 -0.04 0.89 0.70 1xizA1 GLY 110 H 0.01 0.14 0.07 -0.55 8.43 8.11 1xizA1 GLY 110 HA2 0.07 0.28 0.53 -0.51 4.01 4.38 1xizA1 GLY 110 HA3 0.01 0.08 0.20 -0.51 4.01 3.79 1xizA1 GLU 111 H -0.05 0.14 -0.16 -0.55 8.60 7.97 1xizA1 GLU 111 HA -0.36 0.22 0.80 -0.75 4.29 4.20 1xizA1 GLU 111 HB2 -0.09 -0.05 0.02 -0.04 2.09 1.93 1xizA1 GLU 111 HB3 -0.13 -0.06 0.05 -0.04 1.99 1.81 1xizA1 GLU 111 HG2 -0.06 0.04 -0.05 -0.04 2.34 2.22 1xizA1 GLU 111 HG3 -0.09 0.20 -0.14 -0.04 2.34 2.26 1xizA1 SER 112 H -0.43 0.25 0.13 -0.55 8.46 7.87 1xizA1 SER 112 HA -0.05 0.14 0.47 -0.75 4.49 4.29 1xizA1 SER 112 HB2 -0.01 0.05 0.12 -0.04 3.95 4.06 1xizA1 SER 112 HB3 0.01 0.04 0.12 -0.04 3.93 4.05 1xizA1 ASN 113 H -0.11 0.10 -0.28 -0.55 8.53 7.70 1xizA1 ASN 113 HA -0.05 0.12 0.47 -0.75 4.76 4.55 1xizA1 ASN 113 HB2 -0.04 0.05 0.12 -0.04 2.88 2.97 1xizA1 ASN 113 HB3 -0.06 0.01 0.07 -0.04 2.79 2.78 1xizA1 ASN 113 HD21 -0.06 0.06 -0.03 -0.04 7.03 6.96 1xizA1 ASN 113 HD22 -0.06 0.02 0.01 -0.04 7.74 7.67 1xizA1 LYS 114 H -0.07 0.32 -0.58 -0.55 8.42 7.54 1xizA1 LYS 114 HA -0.05 0.16 0.65 -0.75 4.32 4.32 1xizA1 LYS 114 HB2 -0.05 0.18 0.10 -0.04 1.87 2.06 1xizA1 LYS 114 HB3 -0.05 -0.00 -0.05 -0.04 1.79 1.65 1xizA1 LYS 114 HG2 -0.05 -0.00 -0.00 -0.04 1.46 1.36 1xizA1 LYS 114 HG3 -0.06 0.04 0.01 -0.04 1.46 1.41 1xizA1 LYS 114 HD2 -0.05 -0.00 -0.25 -0.04 1.69 1.35 1xizA1 LYS 114 HD3 -0.06 -0.08 -0.08 -0.04 1.68 1.42 1xizA1 LYS 114 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1xizA1 LYS 114 HE3 -0.05 0.11 -0.00 -0.04 2.99 3.01 1xizA1 GLN 115 H -0.04 0.33 -0.20 -0.55 8.47 8.01 1xizA1 GLN 115 HA -0.05 0.06 0.34 -0.75 4.36 3.97 1xizA1 GLN 115 HB2 -0.03 0.12 0.17 -0.04 2.15 2.37 1xizA1 GLN 115 HB3 -0.05 0.03 -0.03 -0.04 2.02 1.93 1xizA1 GLN 115 HG2 -0.05 0.02 0.01 -0.04 2.40 2.34 1xizA1 GLN 115 HG3 -0.02 -0.06 0.11 -0.04 2.39 2.38 1xizA1 GLN 115 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1xizA1 GLN 115 HE22 -0.11 0.03 -0.02 -0.04 7.69 7.55 1xizA1 LEU 116 H -0.03 0.19 -0.11 -0.55 8.37 7.86 1xizA1 LEU 116 HA -0.02 0.08 0.38 -0.75 4.35 4.03 1xizA1 LEU 116 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 1xizA1 LEU 116 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.64 1xizA1 LEU 116 HG -0.02 0.01 -0.27 -0.04 1.64 1.32 1xizA1 LEU 116 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1xizA1 LEU 116 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1xizA1 ASN 117 H -0.03 0.15 -0.24 -0.55 8.53 7.87 1xizA1 ASN 117 HA -0.01 0.05 0.34 -0.75 4.76 4.39 1xizA1 ASN 117 HB2 -0.03 0.01 0.09 -0.04 2.88 2.91 1xizA1 ASN 117 HB3 -0.05 0.09 0.06 -0.04 2.79 2.86 1xizA1 ASN 117 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1xizA1 ASN 117 HD22 -0.01 0.00 0.04 -0.04 7.74 7.73 1xizA1 VAL 118 H -0.04 0.53 -0.10 -0.55 8.24 8.08 1xizA1 VAL 118 HA -0.03 0.04 0.40 -0.75 4.13 3.78 1xizA1 VAL 118 HB -0.05 0.05 0.07 -0.04 2.12 2.15 1xizA1 VAL 118 HG13 -0.05 -0.00 -0.14 -0.04 0.97 0.73 1xizA1 VAL 118 HG23 -0.11 0.03 -0.01 -0.04 0.95 0.82 1xizA1 LEU 119 H -0.01 0.68 -0.12 -0.55 8.37 8.36 1xizA1 LEU 119 HA -0.00 0.01 0.46 -0.75 4.35 4.06 1xizA1 LEU 119 HB2 -0.03 -0.00 0.10 -0.04 1.64 1.66 1xizA1 LEU 119 HB3 -0.02 0.12 0.18 -0.04 1.64 1.87 1xizA1 LEU 119 HG -0.02 -0.01 -0.21 -0.04 1.64 1.36 1xizA1 LEU 119 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 1xizA1 LEU 119 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.79 1xizA1 GLY 120 H 0.01 0.68 -0.08 -0.55 8.43 8.50 1xizA1 GLY 120 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.83 1xizA1 GLY 120 HA3 0.01 0.04 0.30 -0.51 4.01 3.85 1xizA1 TRP 121 H 0.17 0.42 -0.34 -0.55 7.97 7.67 1xizA1 TRP 121 HA -0.14 0.03 0.44 -0.75 4.62 4.20 1xizA1 TRP 121 HB2 -0.13 0.01 0.10 -0.04 3.23 3.17 1xizA1 TRP 121 HB3 -0.17 0.17 0.16 -0.04 3.23 3.35 1xizA1 TRP 121 HD1 -0.14 -0.02 0.01 -0.04 7.22 7.03 1xizA1 TRP 121 HE1 -0.18 0.26 -0.20 -0.04 10.20 10.04 1xizA1 TRP 121 HE3 -0.33 0.05 -0.17 -0.04 7.59 7.11 1xizA1 TRP 121 HZ2 -0.22 0.03 -0.17 -0.04 7.44 7.04 1xizA1 TRP 121 HZ3 -0.58 -0.01 -0.10 -0.04 7.13 6.39 1xizA1 TRP 121 HH2 -0.23 -0.02 -0.09 -0.04 7.19 6.82 1xizA1 ILE 122 H 0.11 0.55 -0.03 -0.55 8.25 8.33 1xizA1 ILE 122 HA -0.44 0.00 0.38 -0.75 4.18 3.37 1xizA1 ILE 122 HB -0.05 0.08 0.21 -0.04 1.89 2.09 1xizA1 ILE 122 HG12 0.10 0.23 0.08 -0.04 1.49 1.87 1xizA1 ILE 122 HG13 -0.02 -0.02 -0.02 -0.04 1.21 1.11 1xizA1 ILE 122 HG23 -0.12 -0.01 -0.19 -0.04 0.93 0.56 1xizA1 ILE 122 HD13 -0.35 -0.02 -0.04 -0.04 0.88 0.43 1xizA1 MET 123 H -0.08 0.77 -0.01 -0.55 8.47 8.60 1xizA1 MET 123 HA -0.08 -0.03 0.28 -0.75 4.52 3.94 1xizA1 MET 123 HB2 -0.06 0.18 0.12 -0.04 2.15 2.35 1xizA1 MET 123 HB3 -0.08 0.03 -0.07 -0.04 2.03 1.88 1xizA1 MET 123 HG2 -0.04 -0.03 -0.03 -0.04 2.63 2.49 1xizA1 MET 123 HG3 -0.04 -0.03 0.02 -0.04 2.56 2.46 1xizA1 MET 123 HE3 -0.02 -0.01 -0.06 -0.04 2.10 1.97 1xizA1 ASP 124 H -0.22 0.35 -0.62 -0.55 8.40 7.37 1xizA1 ASP 124 HA -0.17 -0.01 0.43 -0.75 4.63 4.12 1xizA1 ASP 124 HB2 -0.20 0.21 0.18 -0.04 2.71 2.85 1xizA1 ASP 124 HB3 -0.45 0.10 0.13 -0.04 2.70 2.44 1xizA1 VAL 125 H -0.67 0.59 0.11 -0.55 8.24 7.72 1xizA1 VAL 125 HA -0.51 -0.00 0.45 -0.75 4.13 3.32 1xizA1 VAL 125 HB -0.67 -0.07 0.02 -0.04 2.12 1.36 1xizA1 VAL 125 HG13 -1.61 0.04 0.02 -0.04 0.97 -0.61 1xizA1 VAL 125 HG23 -0.73 0.03 0.02 -0.04 0.95 0.23 1xizA1 ILE 126 H -0.22 0.68 -0.19 -0.55 8.25 7.97 1xizA1 ILE 126 HA 0.01 0.07 0.39 -0.75 4.18 3.89 1xizA1 ILE 126 HB 0.01 -0.02 0.04 -0.04 1.89 1.88 1xizA1 ILE 126 HG12 -0.10 0.23 -0.05 -0.04 1.49 1.53 1xizA1 ILE 126 HG13 -0.05 0.04 -0.24 -0.04 1.21 0.92 1xizA1 ILE 126 HG23 0.06 0.01 -0.06 -0.04 0.93 0.89 1xizA1 ILE 126 HD13 -0.01 -0.05 -0.11 -0.04 0.88 0.67 1xizA1 GLN 127 H -0.12 0.37 -0.54 -0.55 8.47 7.64 1xizA1 GLN 127 HA -0.03 0.12 0.74 -0.75 4.36 4.43 1xizA1 GLN 127 HB2 -0.09 0.16 0.11 -0.04 2.15 2.29 1xizA1 GLN 127 HB3 -0.05 -0.12 0.14 -0.04 2.02 1.95 1xizA1 GLN 127 HG2 -0.04 -0.07 -0.01 -0.04 2.40 2.24 1xizA1 GLN 127 HG3 -0.07 0.30 0.03 -0.04 2.39 2.60 1xizA1 GLN 127 HE21 -0.03 -0.05 -0.01 -0.04 6.97 6.83 1xizA1 GLN 127 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.60 1xizA1 ASP 128 H -0.09 0.39 -0.36 -0.55 8.40 7.79 1xizA1 ASP 128 HA -0.03 0.04 0.66 -0.75 4.63 4.55 1xizA1 ASP 128 HB2 -0.15 0.14 0.16 -0.04 2.71 2.82 1xizA1 ASP 128 HB3 -0.04 0.12 0.31 -0.04 2.70 3.05 1xizA1 GLU 129 H 0.00 0.40 0.05 -0.55 8.60 8.50 1xizA1 GLU 129 HA 0.02 0.15 0.28 -0.75 4.29 3.99 1xizA1 GLU 129 HB2 0.01 0.13 0.16 -0.04 2.09 2.34 1xizA1 GLU 129 HB3 0.01 -0.12 0.14 -0.04 1.99 1.97 1xizA1 GLU 129 HG2 0.01 -0.05 -0.13 -0.04 2.34 2.14 1xizA1 GLU 129 HG3 0.01 0.09 0.07 -0.04 2.34 2.47 1xizA1 ASP 130 H 0.03 0.10 -0.12 -0.55 8.40 7.87 1xizA1 ASP 130 HA 0.02 0.06 0.37 -0.75 4.63 4.33 1xizA1 ASP 130 HB2 0.03 0.01 0.09 -0.04 2.71 2.80 1xizA1 ASP 130 HB3 0.05 -0.00 0.05 -0.04 2.70 2.76 1xizA1 PHE 131 H 0.17 0.11 -0.19 -0.55 8.34 7.88 1xizA1 PHE 131 HA 0.00 -0.01 0.35 -0.75 4.62 4.21 1xizA1 PHE 131 HB2 -0.04 -0.07 0.12 -0.04 3.15 3.12 1xizA1 PHE 131 HB3 -0.05 0.24 0.16 -0.04 3.06 3.37 1xizA1 PHE 131 HD2 -0.01 0.02 -0.16 -0.04 7.28 7.09 1xizA1 PHE 131 HE2 0.06 0.02 -0.11 -0.04 7.38 7.32 1xizA1 PHE 131 HZ 0.10 -0.02 -0.27 -0.04 7.32 7.09 1xizA1 MET 132 H 0.17 0.63 -0.13 -0.55 8.47 8.59 1xizA1 MET 132 HA 0.13 -0.00 0.36 -0.75 4.52 4.25 1xizA1 MET 132 HB2 0.06 0.10 0.05 -0.04 2.15 2.33 1xizA1 MET 132 HB3 0.06 -0.06 -0.04 -0.04 2.03 1.95 1xizA1 MET 132 HG2 0.13 0.20 0.01 -0.04 2.63 2.94 1xizA1 MET 132 HG3 0.06 0.08 -0.07 -0.04 2.56 2.59 1xizA1 MET 132 HE3 0.31 0.01 -0.22 -0.04 2.10 2.15 1xizA1 GLN 133 H 0.02 0.56 -0.10 -0.55 8.47 8.41 1xizA1 GLN 133 HA -0.00 0.04 0.42 -0.75 4.36 4.07 1xizA1 GLN 133 HB2 -0.00 0.07 0.15 -0.04 2.15 2.33 1xizA1 GLN 133 HB3 -0.00 -0.06 -0.02 -0.04 2.02 1.90 1xizA1 GLN 133 HG2 0.01 -0.03 0.01 -0.04 2.40 2.35 1xizA1 GLN 133 HG3 0.01 0.22 0.04 -0.04 2.39 2.62 1xizA1 GLN 133 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.87 1xizA1 GLN 133 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 1xizA1 GLN 134 H -0.06 0.63 -0.11 -0.55 8.47 8.38 1xizA1 GLN 134 HA -0.05 -0.02 0.43 -0.75 4.36 3.97 1xizA1 GLN 134 HB2 -0.22 0.23 0.15 -0.04 2.15 2.26 1xizA1 GLN 134 HB3 -0.14 -0.11 0.02 -0.04 2.02 1.76 1xizA1 GLN 134 HG2 -0.04 0.10 0.05 -0.04 2.40 2.46 1xizA1 GLN 134 HG3 -0.07 -0.05 -0.03 -0.04 2.39 2.21 1xizA1 GLN 134 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.86 1xizA1 GLN 134 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.59 1xizA1 LEU 135 H -0.12 0.42 -0.39 -0.55 8.37 7.74 1xizA1 LEU 135 HA -0.07 -0.05 0.36 -0.75 4.35 3.84 1xizA1 LEU 135 HB2 -0.03 0.22 0.05 -0.04 1.64 1.84 1xizA1 LEU 135 HB3 -0.04 -0.06 0.01 -0.04 1.64 1.51 1xizA1 LEU 135 HG -0.19 0.25 0.02 -0.04 1.64 1.67 1xizA1 LEU 135 HD13 0.20 -0.01 -0.07 -0.04 0.93 1.00 1xizA1 LEU 135 HD23 -0.12 -0.04 -0.06 -0.04 0.89 0.64 1xizA1 LEU 136 H -0.02 0.41 -0.47 -0.55 8.37 7.74 1xizA1 LEU 136 HA 0.02 0.11 0.60 -0.75 4.35 4.33 1xizA1 LEU 136 HB2 0.00 0.13 0.10 -0.04 1.64 1.83 1xizA1 LEU 136 HB3 0.02 -0.05 0.11 -0.04 1.64 1.67 1xizA1 LEU 136 HG -0.01 0.17 0.03 -0.04 1.64 1.79 1xizA1 LEU 136 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.83 1xizA1 LEU 136 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 1xizA1 VAL 137 H 0.01 0.28 -0.34 -0.55 8.24 7.64 1xizA1 VAL 137 HA 0.03 0.21 1.02 -0.75 4.13 4.63 1xizA1 VAL 137 HB 0.01 -0.09 0.02 -0.04 2.12 2.02 1xizA1 VAL 137 HG13 0.00 0.03 -0.11 -0.04 0.97 0.85 1xizA1 VAL 137 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.94 1xizA1 MET 138 H 0.02 0.54 0.15 -0.55 8.47 8.63 1xizA1 MET 138 HA 0.02 -0.01 0.47 -0.75 4.52 4.24 1xizA1 MET 138 HB2 0.03 0.07 -0.01 -0.04 2.15 2.20 1xizA1 MET 138 HB3 0.04 -0.19 0.04 -0.04 2.03 1.88 1xizA1 MET 138 HG2 -0.01 -0.06 0.01 -0.04 2.63 2.53 1xizA1 MET 138 HG3 -0.03 0.22 0.08 -0.04 2.56 2.78 1xizA1 MET 138 HE3 -0.14 -0.00 -0.29 -0.04 2.10 1.62 1xizA1 ASN 139 H 0.04 0.00 0.17 -0.55 8.53 8.19 1xizA1 ASN 139 HA -0.01 0.26 0.58 -0.75 4.76 4.83 1xizA1 ASN 139 HB2 -0.00 -0.05 0.19 -0.04 2.88 2.98 1xizA1 ASN 139 HB3 -0.01 0.13 0.14 -0.04 2.79 3.01 1xizA1 ASN 139 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 1xizA1 ASN 139 HD22 0.01 0.11 0.06 -0.04 7.74 7.88 1xizA1 ASP 140 H 0.06 0.19 0.14 -0.55 8.40 8.25 1xizA1 ASP 140 HA 0.20 0.14 0.28 -0.75 4.63 4.50 1xizA1 ASP 140 HB2 0.06 -0.05 0.12 -0.04 2.71 2.80 1xizA1 ASP 140 HB3 0.10 0.14 -0.01 -0.04 2.70 2.89 1xizA1 ASP 141 H 0.07 0.09 -0.11 -0.55 8.40 7.90 1xizA1 ASP 141 HA 0.14 0.11 0.43 -0.75 4.63 4.56 1xizA1 ASP 141 HB2 0.05 -0.04 0.07 -0.04 2.71 2.75 1xizA1 ASP 141 HB3 0.08 0.05 -0.01 -0.04 2.70 2.78 1xizA1 GLU 142 H 0.09 0.06 -0.30 -0.55 8.60 7.90 1xizA1 GLU 142 HA 0.08 0.05 0.43 -0.75 4.29 4.09 1xizA1 GLU 142 HB2 0.06 0.11 0.10 -0.04 2.09 2.31 1xizA1 GLU 142 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 1xizA1 GLU 142 HG2 0.04 0.05 0.02 -0.04 2.34 2.40 1xizA1 GLU 142 HG3 0.05 -0.11 0.05 -0.04 2.34 2.28 1xizA1 ILE 143 H 0.13 0.60 -0.15 -0.55 8.25 8.28 1xizA1 ILE 143 HA 0.07 0.03 0.32 -0.75 4.18 3.85 1xizA1 ILE 143 HB 0.19 0.03 0.03 -0.04 1.89 2.10 1xizA1 ILE 143 HG12 0.04 -0.03 -0.01 -0.04 1.49 1.44 1xizA1 ILE 143 HG13 0.11 0.02 -0.19 -0.04 1.21 1.12 1xizA1 ILE 143 HG23 0.19 -0.01 -0.18 -0.04 0.93 0.89 1xizA1 ILE 143 HD13 0.09 0.03 -0.13 -0.04 0.88 0.83 1xizA1 TYR 144 H 0.29 0.58 -0.25 -0.55 8.29 8.37 1xizA1 TYR 144 HA 0.37 0.03 0.33 -0.75 4.56 4.54 1xizA1 TYR 144 HB2 0.03 0.06 0.10 -0.04 3.06 3.22 1xizA1 TYR 144 HB3 0.05 0.07 0.23 -0.04 2.98 3.29 1xizA1 TYR 144 HD2 -0.28 0.06 -0.12 -0.04 7.15 6.77 1xizA1 TYR 144 HE2 -0.25 0.05 -0.14 -0.04 6.85 6.48 1xizA1 GLN 145 H 0.14 0.63 -0.05 -0.55 8.47 8.65 1xizA1 GLN 145 HA -0.23 -0.01 0.37 -0.75 4.36 3.74 1xizA1 GLN 145 HB2 0.06 0.06 0.15 -0.04 2.15 2.38 1xizA1 GLN 145 HB3 0.02 -0.05 0.02 -0.04 2.02 1.97 1xizA1 GLN 145 HG2 0.14 0.34 0.15 -0.04 2.40 2.99 1xizA1 GLN 145 HG3 0.06 -0.09 -0.01 -0.04 2.39 2.31 1xizA1 GLN 145 HE21 0.07 -0.01 0.00 -0.04 6.97 6.99 1xizA1 GLN 145 HE22 0.15 -0.02 0.01 -0.04 7.69 7.78 1xizA1 SER 146 H 0.11 0.62 -0.14 -0.55 8.46 8.50 1xizA1 SER 146 HA 0.16 -0.01 0.40 -0.75 4.49 4.29 1xizA1 SER 146 HB2 0.09 -0.04 -0.02 -0.04 3.95 3.95 1xizA1 SER 146 HB3 0.03 -0.05 0.07 -0.04 3.93 3.94 1xizA1 ILE 147 H 0.30 0.69 -0.08 -0.55 8.25 8.61 1xizA1 ILE 147 HA 0.44 0.02 0.43 -0.75 4.18 4.32 1xizA1 ILE 147 HB 0.40 0.08 0.09 -0.04 1.89 2.42 1xizA1 ILE 147 HG12 0.54 -0.04 -0.04 -0.04 1.49 1.91 1xizA1 ILE 147 HG13 0.36 0.08 0.05 -0.04 1.21 1.65 1xizA1 ILE 147 HG23 -0.24 -0.01 -0.17 -0.04 0.93 0.47 1xizA1 ILE 147 HD13 0.35 -0.02 -0.10 -0.04 0.88 1.07 1xizA1 TYR 148 H 0.37 0.71 -0.07 -0.55 8.29 8.75 1xizA1 TYR 148 HA 0.20 -0.00 0.31 -0.75 4.56 4.31 1xizA1 TYR 148 HB2 -0.27 0.11 0.10 -0.04 3.06 2.97 1xizA1 TYR 148 HB3 -0.14 0.03 0.16 -0.04 2.98 2.98 1xizA1 TYR 148 HD2 0.03 0.05 -0.11 -0.04 7.15 7.08 1xizA1 TYR 148 HE2 0.03 0.01 0.02 -0.04 6.85 6.87 1xizA1 THR 149 H 0.22 0.65 -0.10 -0.55 8.28 8.51 1xizA1 THR 149 HA 0.14 -0.07 0.36 -0.75 4.39 4.06 1xizA1 THR 149 HB 0.15 0.11 0.13 -0.04 4.32 4.67 1xizA1 THR 149 HG23 0.09 -0.02 -0.08 -0.04 1.22 1.16 1xizA1 ARG 150 H 0.19 0.56 -0.20 -0.55 8.46 8.45 1xizA1 ARG 150 HA 0.09 -0.03 0.32 -0.75 4.34 3.96 1xizA1 ARG 150 HB2 0.12 0.06 0.16 -0.04 1.90 2.19 1xizA1 ARG 150 HB3 0.33 0.13 0.16 -0.04 1.80 2.38 1xizA1 ARG 150 HG2 -0.27 -0.05 -0.06 -0.04 1.67 1.25 1xizA1 ARG 150 HG3 0.09 0.01 -0.03 -0.04 1.67 1.69 1xizA1 ARG 150 HD2 -0.22 -0.01 0.02 -0.04 3.22 2.98 1xizA1 ARG 150 HD3 -0.95 -0.02 -0.00 -0.04 3.22 2.21 1xizA1 ILE 151 H 0.04 0.57 -0.28 -0.55 8.25 8.03 1xizA1 ILE 151 HA -0.23 -0.04 0.40 -0.75 4.18 3.55 1xizA1 ILE 151 HB -0.33 0.13 0.19 -0.04 1.89 1.84 1xizA1 ILE 151 HG12 -1.12 -0.10 -0.05 -0.04 1.49 0.17 1xizA1 ILE 151 HG13 -0.24 0.21 -0.02 -0.04 1.21 1.12 1xizA1 ILE 151 HG23 -0.43 -0.03 -0.21 -0.04 0.93 0.21 1xizA1 ILE 151 HD13 -0.52 -0.03 -0.13 -0.04 0.88 0.15 1xizA1 SER 152 H -0.21 0.50 0.08 -0.55 8.46 8.28 1xizA1 SER 152 HA -0.14 0.06 0.55 -0.75 4.49 4.20 1xizA1 SER 152 HB2 -0.10 -0.07 0.03 -0.04 3.95 3.77 1xizA1 SER 152 HB3 -0.32 -0.00 0.06 -0.04 3.93 3.62 1xizA1 GLU 153 H -0.00 0.82 -0.05 -0.55 8.60 8.82 1xizA1 GLU 153 HA 0.01 0.08 0.43 -0.75 4.29 4.06 1xizA1 GLU 153 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 1xizA1 GLU 153 HB3 0.04 0.04 -0.01 -0.04 1.99 2.02 1xizA1 GLU 153 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 1xizA1 GLU 153 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32