============================================================================= 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. PHE 8 1.000 -3.191 5.862 -2.009 -99.200 -91.000 HIS 12 0.900 4.084 0.865 2.732 -99.200 -91.000 PHE 18 1.000 0.472 3.266 3.444 -99.200 -91.000 TYR 20 0.840 3.659 11.192 -0.696 -99.200 -91.000 TYR 31 0.840 -7.006 4.570 8.249 -99.200 -91.000 HIS 32 0.900 -5.114 14.349 6.329 -99.200 -91.000 TYR 42 0.840 3.635 -5.586 7.607 -99.200 -91.000 PHE 44 1.000 -2.925 0.727 8.040 -99.200 -91.000 TYR 45 0.840 0.096 -2.789 3.252 -99.200 -91.000 HIS 46 0.900 -3.376 -5.220 1.813 -99.200 -91.000 HIS 57 0.900 8.873 -6.144 3.406 -99.200 -91.000 TYR 71 0.840 -3.981 -4.330 -2.045 -99.200 -91.000 HIS 77 0.900 -14.860 4.638 5.752 -99.200 -91.000 TYR 80 0.840 -11.809 -5.684 5.166 -99.200 -91.000 TRP 82 1.040 -12.269 -6.411 -3.150 -99.200 -91.000 TRP6 82 1.020 -11.141 -8.479 -3.104 -99.200 -91.000 TYR 91 0.840 16.942 -2.195 -3.908 -99.200 -91.000 TYR 106 0.840 -2.515 0.941 -10.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p97A17 GLY 1 HA2 -0.04 -0.04 0.15 -0.51 4.01 3.57 1p97A17 GLY 1 HA3 -0.03 -0.02 0.17 -0.51 4.01 3.62 1p97A17 ALA 2 H -0.01 0.10 0.07 -0.55 8.40 8.01 1p97A17 ALA 2 HA 0.01 0.12 0.52 -0.75 4.34 4.23 1p97A17 ALA 2 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1p97A17 MET 3 H 0.02 0.16 0.09 -0.55 8.47 8.19 1p97A17 MET 3 HA 0.03 0.17 0.57 -0.75 4.52 4.54 1p97A17 MET 3 HB2 0.02 -0.02 0.21 -0.04 2.15 2.31 1p97A17 MET 3 HB3 0.02 0.01 0.18 -0.04 2.03 2.20 1p97A17 MET 3 HG2 0.01 0.06 0.01 -0.04 2.63 2.66 1p97A17 MET 3 HG3 0.01 -0.01 0.04 -0.04 2.56 2.56 1p97A17 MET 3 HE3 0.01 0.01 -0.03 -0.04 2.10 2.04 1p97A17 ASP 4 H 0.05 0.58 -0.39 -0.55 8.40 8.10 1p97A17 ASP 4 HA 0.06 0.07 0.36 -0.75 4.63 4.36 1p97A17 ASP 4 HB2 0.04 0.26 -0.04 -0.04 2.71 2.93 1p97A17 ASP 4 HB3 0.05 -0.23 0.05 -0.04 2.70 2.53 1p97A17 SER 5 H 0.06 0.16 0.04 -0.55 8.46 8.17 1p97A17 SER 5 HA 0.09 0.12 0.31 -0.75 4.49 4.25 1p97A17 SER 5 HB2 0.21 0.18 -0.14 -0.04 3.95 4.16 1p97A17 SER 5 HB3 0.17 -0.01 0.05 -0.04 3.93 4.10 1p97A17 LYS 6 H 0.09 -0.08 -0.64 -0.55 8.42 7.23 1p97A17 LYS 6 HA 0.09 -0.05 0.28 -0.75 4.32 3.89 1p97A17 LYS 6 HB2 0.11 0.25 0.00 -0.04 1.87 2.19 1p97A17 LYS 6 HB3 0.11 -0.06 0.06 -0.04 1.79 1.85 1p97A17 LYS 6 HG2 0.07 -0.07 -0.09 -0.04 1.46 1.32 1p97A17 LYS 6 HG3 0.07 0.06 -0.08 -0.04 1.46 1.48 1p97A17 LYS 6 HD2 0.06 -0.00 -0.04 -0.04 1.69 1.66 1p97A17 LYS 6 HD3 0.06 -0.04 0.01 -0.04 1.68 1.67 1p97A17 LYS 6 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.95 1p97A17 LYS 6 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1p97A17 THR 7 H 0.08 0.11 0.06 -0.55 8.28 7.98 1p97A17 THR 7 HA -0.03 0.57 1.07 -0.75 4.39 5.24 1p97A17 THR 7 HB 0.02 -0.08 0.10 -0.04 4.32 4.32 1p97A17 THR 7 HG23 -0.32 0.00 -0.16 -0.04 1.22 0.70 1p97A17 PHE 8 H 0.01 0.47 0.28 -0.55 8.34 8.55 1p97A17 PHE 8 HA 0.01 0.13 0.88 -0.75 4.62 4.89 1p97A17 PHE 8 HB2 0.02 -0.16 0.00 -0.04 3.15 2.97 1p97A17 PHE 8 HB3 0.02 0.06 -0.24 -0.04 3.06 2.86 1p97A17 PHE 8 HD2 0.04 -0.01 -0.11 -0.04 7.28 7.16 1p97A17 PHE 8 HE2 0.14 0.00 -0.05 -0.04 7.38 7.43 1p97A17 PHE 8 HZ 0.24 0.05 -0.05 -0.04 7.32 7.52 1p97A17 LEU 9 H 0.11 0.11 0.15 -0.55 8.37 8.19 1p97A17 LEU 9 HA -0.17 0.17 0.77 -0.75 4.35 4.36 1p97A17 LEU 9 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 1p97A17 LEU 9 HB3 0.16 -0.07 0.17 -0.04 1.64 1.86 1p97A17 LEU 9 HG 0.01 -0.01 -0.03 -0.04 1.64 1.57 1p97A17 LEU 9 HD13 0.07 0.02 -0.31 -0.04 0.93 0.66 1p97A17 LEU 9 HD23 -0.05 0.04 -0.06 -0.04 0.89 0.79 1p97A17 SER 10 H -0.28 0.64 0.48 -0.55 8.46 8.76 1p97A17 SER 10 HA 0.19 0.12 0.92 -0.75 4.49 4.97 1p97A17 SER 10 HB2 0.19 0.02 0.21 -0.04 3.95 4.33 1p97A17 SER 10 HB3 -0.05 -0.08 0.08 -0.04 3.93 3.83 1p97A17 ARG 11 H -0.05 0.57 0.38 -0.55 8.46 8.81 1p97A17 ARG 11 HA -0.04 0.11 0.78 -0.75 4.34 4.44 1p97A17 ARG 11 HB2 -0.01 0.13 0.24 -0.04 1.90 2.22 1p97A17 ARG 11 HB3 0.09 -0.05 -0.32 -0.04 1.80 1.48 1p97A17 ARG 11 HG2 0.12 -0.05 -0.20 -0.04 1.67 1.50 1p97A17 ARG 11 HG3 -0.01 -0.09 -0.48 -0.04 1.67 1.06 1p97A17 ARG 11 HD2 -0.01 -0.01 -0.13 -0.04 3.22 3.02 1p97A17 ARG 11 HD3 -0.02 0.10 0.00 -0.04 3.22 3.26 1p97A17 HIS 12 H 0.01 0.87 0.43 -0.55 8.41 9.17 1p97A17 HIS 12 HA -0.15 -0.10 0.94 -0.75 4.63 4.57 1p97A17 HIS 12 HB2 -0.17 0.08 -0.02 -0.04 3.26 3.12 1p97A17 HIS 12 HB3 -0.20 -0.17 0.11 -0.04 3.20 2.89 1p97A17 HIS 12 HD2 -0.31 -0.01 -0.31 -0.04 6.97 6.29 1p97A17 HIS 12 HE1 -1.04 0.15 -0.17 -0.04 7.75 6.65 1p97A17 SER 13 H 0.04 0.04 0.20 -0.55 8.46 8.19 1p97A17 SER 13 HA 0.01 0.10 0.76 -0.75 4.49 4.60 1p97A17 SER 13 HB2 0.01 0.06 -0.00 -0.04 3.95 3.98 1p97A17 SER 13 HB3 0.01 -0.10 0.09 -0.04 3.93 3.89 1p97A17 MET 14 H 0.01 0.38 -0.14 -0.55 8.47 8.18 1p97A17 MET 14 HA 0.04 0.15 0.30 -0.75 4.52 4.26 1p97A17 MET 14 HB2 0.02 0.19 0.07 -0.04 2.15 2.39 1p97A17 MET 14 HB3 0.03 -0.15 0.01 -0.04 2.03 1.87 1p97A17 MET 14 HG2 0.03 -0.00 -0.00 -0.04 2.63 2.61 1p97A17 MET 14 HG3 0.05 0.00 -0.12 -0.04 2.56 2.45 1p97A17 MET 14 HE3 0.04 -0.00 -0.04 -0.04 2.10 2.05 1p97A17 ASP 15 H 0.03 0.17 0.31 -0.55 8.40 8.36 1p97A17 ASP 15 HA 0.06 0.10 0.28 -0.75 4.63 4.32 1p97A17 ASP 15 HB2 0.02 0.02 0.08 -0.04 2.71 2.79 1p97A17 ASP 15 HB3 0.03 -0.00 0.11 -0.04 2.70 2.79 1p97A17 MET 16 H -0.01 0.53 -0.44 -0.55 8.47 8.00 1p97A17 MET 16 HA -0.07 -0.24 0.23 -0.75 4.52 3.68 1p97A17 MET 16 HB2 -0.35 0.05 -0.24 -0.04 2.15 1.57 1p97A17 MET 16 HB3 -0.48 0.29 0.07 -0.04 2.03 1.87 1p97A17 MET 16 HG2 -1.01 -0.01 0.02 -0.04 2.63 1.58 1p97A17 MET 16 HG3 -1.54 -0.10 -0.13 -0.04 2.56 0.75 1p97A17 MET 16 HE3 -0.15 -0.00 -0.15 -0.04 2.10 1.76 1p97A17 LYS 17 H 0.03 -0.07 0.09 -0.55 8.42 7.91 1p97A17 LYS 17 HA -0.09 -0.12 1.08 -0.75 4.32 4.44 1p97A17 LYS 17 HB2 0.04 0.18 -0.53 -0.04 1.87 1.53 1p97A17 LYS 17 HB3 0.02 0.01 -0.23 -0.04 1.79 1.55 1p97A17 LYS 17 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 1p97A17 LYS 17 HG3 0.03 -0.09 -0.00 -0.04 1.46 1.36 1p97A17 LYS 17 HD2 0.02 0.03 -0.06 -0.04 1.69 1.65 1p97A17 LYS 17 HD3 0.03 -0.01 -0.25 -0.04 1.68 1.41 1p97A17 LYS 17 HE2 0.02 -0.04 -0.19 -0.04 2.99 2.74 1p97A17 LYS 17 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.84 1p97A17 PHE 18 H 0.01 -0.08 0.06 -0.55 8.34 7.77 1p97A17 PHE 18 HA -0.57 0.09 0.54 -0.75 4.62 3.92 1p97A17 PHE 18 HB2 -0.07 0.33 0.02 -0.04 3.15 3.39 1p97A17 PHE 18 HB3 -0.09 -0.04 -0.06 -0.04 3.06 2.83 1p97A17 PHE 18 HD2 -0.10 0.13 0.08 -0.04 7.28 7.35 1p97A17 PHE 18 HE2 0.24 -0.04 0.05 -0.04 7.38 7.59 1p97A17 PHE 18 HZ 0.34 -0.03 -0.04 -0.04 7.32 7.55 1p97A17 THR 19 H -0.13 0.44 0.35 -0.55 8.28 8.39 1p97A17 THR 19 HA 0.05 0.19 0.88 -0.75 4.39 4.76 1p97A17 THR 19 HB 0.04 0.07 0.02 -0.04 4.32 4.41 1p97A17 THR 19 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.10 1p97A17 TYR 20 H 0.09 0.36 0.17 -0.55 8.29 8.37 1p97A17 TYR 20 HA 0.04 0.12 0.42 -0.75 4.56 4.39 1p97A17 TYR 20 HB2 0.00 0.11 -0.13 -0.04 3.06 3.00 1p97A17 TYR 20 HB3 0.00 -0.07 -0.05 -0.04 2.98 2.82 1p97A17 TYR 20 HD2 0.02 0.03 -0.15 -0.04 7.15 7.01 1p97A17 TYR 20 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.78 1p97A17 CYS 21 H -0.54 0.25 0.11 -0.55 8.50 7.77 1p97A17 CYS 21 HA 0.24 0.11 0.78 -0.75 4.58 4.97 1p97A17 CYS 21 HB2 -0.17 -0.10 0.04 -0.04 2.97 2.70 1p97A17 CYS 21 HB3 0.05 0.02 0.03 -0.04 2.97 3.04 1p97A17 ASP 22 H 0.41 0.27 0.04 -0.55 8.40 8.58 1p97A17 ASP 22 HA -0.05 0.15 0.71 -0.75 4.63 4.69 1p97A17 ASP 22 HB2 0.28 0.24 0.26 -0.04 2.71 3.44 1p97A17 ASP 22 HB3 0.61 -0.08 0.08 -0.04 2.70 3.26 1p97A17 ASP 23 H 0.01 0.22 0.22 -0.55 8.40 8.30 1p97A17 ASP 23 HA -0.10 0.10 0.25 -0.75 4.63 4.12 1p97A17 ASP 23 HB2 0.00 0.01 0.14 -0.04 2.71 2.82 1p97A17 ASP 23 HB3 -0.02 0.05 0.10 -0.04 2.70 2.80 1p97A17 ARG 24 H 0.01 0.03 -0.47 -0.55 8.46 7.48 1p97A17 ARG 24 HA -0.04 0.12 0.38 -0.75 4.34 4.05 1p97A17 ARG 24 HB2 0.10 -0.05 -0.05 -0.04 1.90 1.86 1p97A17 ARG 24 HB3 0.02 0.04 -0.08 -0.04 1.80 1.74 1p97A17 ARG 24 HG2 0.08 0.13 -0.01 -0.04 1.67 1.83 1p97A17 ARG 24 HG3 0.03 0.04 0.01 -0.04 1.67 1.70 1p97A17 ARG 24 HD2 0.03 -0.14 -0.03 -0.04 3.22 3.04 1p97A17 ARG 24 HD3 0.09 -0.04 0.06 -0.04 3.22 3.28 1p97A17 ILE 25 H -0.31 0.56 -0.44 -0.55 8.25 7.51 1p97A17 ILE 25 HA -0.75 -0.00 0.28 -0.75 4.18 2.96 1p97A17 ILE 25 HB -0.93 0.03 0.00 -0.04 1.89 0.95 1p97A17 ILE 25 HG12 -0.22 -0.02 -0.24 -0.04 1.49 0.96 1p97A17 ILE 25 HG13 -0.52 -0.05 0.01 -0.04 1.21 0.60 1p97A17 ILE 25 HG23 -0.20 0.11 -0.28 -0.04 0.93 0.52 1p97A17 ILE 25 HD13 -0.18 0.02 -0.15 -0.04 0.88 0.53 1p97A17 THR 26 H -0.13 0.25 -0.30 -0.55 8.28 7.55 1p97A17 THR 26 HA -0.07 0.28 0.22 -0.75 4.39 4.07 1p97A17 THR 26 HB -0.04 0.01 -0.01 -0.04 4.32 4.24 1p97A17 THR 26 HG23 0.09 -0.00 0.05 -0.04 1.22 1.32 1p97A17 GLU 27 H -0.09 0.30 -0.43 -0.55 8.60 7.84 1p97A17 GLU 27 HA -0.05 0.11 0.44 -0.75 4.29 4.04 1p97A17 GLU 27 HB2 -0.03 0.06 0.00 -0.04 2.09 2.08 1p97A17 GLU 27 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.97 1p97A17 GLU 27 HG2 -0.05 -0.02 0.08 -0.04 2.34 2.31 1p97A17 GLU 27 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 1p97A17 LEU 28 H -0.12 0.16 -0.27 -0.55 8.37 7.60 1p97A17 LEU 28 HA 0.02 0.18 0.56 -0.75 4.35 4.35 1p97A17 LEU 28 HB2 -0.18 -0.10 0.06 -0.04 1.64 1.38 1p97A17 LEU 28 HB3 0.06 0.01 -0.07 -0.04 1.64 1.60 1p97A17 LEU 28 HG -0.06 0.20 -0.14 -0.04 1.64 1.59 1p97A17 LEU 28 HD13 0.12 -0.02 -0.26 -0.04 0.93 0.72 1p97A17 LEU 28 HD23 0.06 0.02 -0.19 -0.04 0.89 0.74 1p97A17 ILE 29 H -0.12 0.53 0.22 -0.55 8.25 8.33 1p97A17 ILE 29 HA 0.01 0.19 0.63 -0.75 4.18 4.26 1p97A17 ILE 29 HB -0.01 -0.04 -0.00 -0.04 1.89 1.80 1p97A17 ILE 29 HG12 0.16 0.05 -0.19 -0.04 1.49 1.46 1p97A17 ILE 29 HG13 -0.04 -0.08 -0.07 -0.04 1.21 0.99 1p97A17 ILE 29 HG23 0.16 -0.02 0.02 -0.04 0.93 1.05 1p97A17 ILE 29 HD13 0.27 0.00 -0.08 -0.04 0.88 1.03 1p97A17 GLY 30 H -0.08 0.30 -0.15 -0.55 8.43 7.96 1p97A17 GLY 30 HA2 -0.08 0.37 0.35 -0.51 4.01 4.14 1p97A17 GLY 30 HA3 -0.08 -0.02 0.53 -0.51 4.01 3.93 1p97A17 TYR 31 H -0.10 0.03 -0.69 -0.55 8.29 6.98 1p97A17 TYR 31 HA -0.12 0.13 0.42 -0.75 4.56 4.25 1p97A17 TYR 31 HB2 -0.27 -0.04 -0.14 -0.04 3.06 2.57 1p97A17 TYR 31 HB3 -0.22 -0.06 0.03 -0.04 2.98 2.69 1p97A17 TYR 31 HD2 -0.25 -0.04 -0.05 -0.04 7.15 6.77 1p97A17 TYR 31 HE2 -0.27 0.13 -0.09 -0.04 6.85 6.58 1p97A17 HIS 32 H 0.13 0.14 0.11 -0.55 8.41 8.25 1p97A17 HIS 32 HA -0.08 0.26 0.77 -0.75 4.63 4.83 1p97A17 HIS 32 HB2 -0.04 0.11 0.05 -0.04 3.26 3.33 1p97A17 HIS 32 HB3 -0.05 -0.16 -0.02 -0.04 3.20 2.93 1p97A17 HIS 32 HD2 -0.04 0.02 -0.03 -0.04 6.97 6.88 1p97A17 HIS 32 HE1 -0.04 0.02 0.03 -0.04 7.75 7.72 1p97A17 PRO 33 HA -0.19 0.06 0.39 -0.51 4.44 4.19 1p97A17 PRO 33 HB2 -0.31 0.02 0.08 -0.04 2.28 2.03 1p97A17 PRO 33 HB3 -0.30 0.15 0.13 -0.04 2.02 1.97 1p97A17 PRO 33 HG2 -0.28 0.04 0.02 -0.04 2.03 1.77 1p97A17 PRO 33 HG3 -0.22 0.11 -0.24 -0.04 2.03 1.64 1p97A17 PRO 33 HD2 -0.75 0.12 0.20 -0.04 3.68 3.21 1p97A17 PRO 33 HD3 -0.14 0.18 0.11 -0.04 3.65 3.77 1p97A17 GLU 34 H -0.36 0.14 -0.23 -0.55 8.60 7.60 1p97A17 GLU 34 HA -0.07 0.13 0.21 -0.75 4.29 3.80 1p97A17 GLU 34 HB2 0.05 0.01 -0.06 -0.04 2.09 2.05 1p97A17 GLU 34 HB3 -0.01 0.08 0.07 -0.04 1.99 2.09 1p97A17 GLU 34 HG2 -0.41 -0.09 0.05 -0.04 2.34 1.85 1p97A17 GLU 34 HG3 -0.06 0.05 0.01 -0.04 2.34 2.31 1p97A17 GLU 35 H -0.05 0.11 -0.91 -0.55 8.60 7.21 1p97A17 GLU 35 HA -0.02 0.14 0.46 -0.75 4.29 4.11 1p97A17 GLU 35 HB2 0.02 0.08 0.23 -0.04 2.09 2.38 1p97A17 GLU 35 HB3 -0.09 0.06 -0.05 -0.04 1.99 1.87 1p97A17 GLU 35 HG2 0.07 -0.03 -0.02 -0.04 2.34 2.32 1p97A17 GLU 35 HG3 0.10 -0.06 0.05 -0.04 2.34 2.39 1p97A17 LEU 36 H -0.19 0.31 -0.05 -0.55 8.37 7.90 1p97A17 LEU 36 HA -0.23 0.10 0.33 -0.75 4.35 3.80 1p97A17 LEU 36 HB2 -0.36 0.00 -0.03 -0.04 1.64 1.21 1p97A17 LEU 36 HB3 -0.44 -0.00 0.03 -0.04 1.64 1.18 1p97A17 LEU 36 HG -0.82 0.04 -0.08 -0.04 1.64 0.74 1p97A17 LEU 36 HD13 -0.32 -0.04 -0.13 -0.04 0.93 0.40 1p97A17 LEU 36 HD23 -1.11 -0.00 -0.04 -0.04 0.89 -0.31 1p97A17 LEU 37 H -0.07 0.18 -0.58 -0.55 8.37 7.35 1p97A17 LEU 37 HA 0.04 0.11 0.30 -0.75 4.35 4.04 1p97A17 LEU 37 HB2 -0.02 0.09 0.06 -0.04 1.64 1.72 1p97A17 LEU 37 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 1p97A17 LEU 37 HG -0.07 -0.01 -0.46 -0.04 1.64 1.06 1p97A17 LEU 37 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 1p97A17 LEU 37 HD23 0.01 -0.06 -0.39 -0.04 0.89 0.41 1p97A17 GLY 38 H 0.06 0.68 0.56 -0.55 8.43 9.19 1p97A17 GLY 38 HA2 0.03 -0.15 0.26 -0.51 4.01 3.64 1p97A17 GLY 38 HA3 0.02 0.13 0.55 -0.51 4.01 4.20 1p97A17 ARG 39 H 0.07 0.43 0.09 -0.55 8.46 8.50 1p97A17 ARG 39 HA 0.04 0.10 0.79 -0.75 4.34 4.51 1p97A17 ARG 39 HB2 0.07 -0.02 -0.04 -0.04 1.90 1.86 1p97A17 ARG 39 HB3 0.01 0.11 -0.21 -0.04 1.80 1.67 1p97A17 ARG 39 HG2 0.01 0.23 -0.05 -0.04 1.67 1.82 1p97A17 ARG 39 HG3 0.19 -0.06 -0.16 -0.04 1.67 1.60 1p97A17 ARG 39 HD2 -0.10 0.22 -0.12 -0.04 3.22 3.18 1p97A17 ARG 39 HD3 -0.31 -0.15 -0.21 -0.04 3.22 2.51 1p97A17 SER 40 H 0.04 0.17 0.07 -0.55 8.46 8.19 1p97A17 SER 40 HA 0.00 0.02 0.53 -0.75 4.49 4.29 1p97A17 SER 40 HB2 0.04 0.05 0.15 -0.04 3.95 4.15 1p97A17 SER 40 HB3 0.04 0.02 0.16 -0.04 3.93 4.11 1p97A17 ALA 41 H -0.21 0.18 0.56 -0.55 8.40 8.38 1p97A17 ALA 41 HA -0.93 0.10 0.55 -0.75 4.34 3.30 1p97A17 ALA 41 HB3 -1.00 0.12 0.18 -0.04 1.41 0.66 1p97A17 TYR 42 H -0.38 0.16 -0.16 -0.55 8.29 7.36 1p97A17 TYR 42 HA -0.15 0.09 0.23 -0.75 4.56 3.98 1p97A17 TYR 42 HB2 -0.13 0.00 0.02 -0.04 3.06 2.92 1p97A17 TYR 42 HB3 -0.09 0.03 0.08 -0.04 2.98 2.97 1p97A17 TYR 42 HD2 -0.11 -0.05 0.07 -0.04 7.15 7.02 1p97A17 TYR 42 HE2 -0.16 0.10 0.07 -0.04 6.85 6.83 1p97A17 GLU 43 H -0.21 0.38 -0.72 -0.55 8.60 7.51 1p97A17 GLU 43 HA 0.04 0.08 0.41 -0.75 4.29 4.06 1p97A17 GLU 43 HB2 0.16 0.14 0.02 -0.04 2.09 2.37 1p97A17 GLU 43 HB3 0.11 -0.02 0.11 -0.04 1.99 2.15 1p97A17 GLU 43 HG2 0.03 -0.07 -0.02 -0.04 2.34 2.24 1p97A17 GLU 43 HG3 0.06 -0.01 0.02 -0.04 2.34 2.37 1p97A17 PHE 44 H -0.45 0.21 -0.18 -0.55 8.34 7.37 1p97A17 PHE 44 HA 0.01 0.10 0.57 -0.75 4.62 4.54 1p97A17 PHE 44 HB2 -0.00 -0.03 0.10 -0.04 3.15 3.18 1p97A17 PHE 44 HB3 -0.03 0.09 -0.15 -0.04 3.06 2.94 1p97A17 PHE 44 HD2 -0.07 -0.06 -0.21 -0.04 7.28 6.89 1p97A17 PHE 44 HE2 -0.19 -0.02 -0.11 -0.04 7.38 7.02 1p97A17 PHE 44 HZ -0.25 0.05 -0.02 -0.04 7.32 7.07 1p97A17 TYR 45 H -0.43 0.15 0.07 -0.55 8.29 7.52 1p97A17 TYR 45 HA -0.69 0.01 0.47 -0.75 4.56 3.60 1p97A17 TYR 45 HB2 -0.66 0.03 -0.65 -0.04 3.06 1.74 1p97A17 TYR 45 HB3 -0.44 0.00 0.15 -0.04 2.98 2.65 1p97A17 TYR 45 HD2 -0.38 0.02 -0.03 -0.04 7.15 6.72 1p97A17 TYR 45 HE2 -0.03 -0.00 -0.08 -0.04 6.85 6.70 1p97A17 HIS 46 H -0.20 0.56 0.22 -0.55 8.41 8.44 1p97A17 HIS 46 HA -0.01 0.31 0.55 -0.75 4.63 4.73 1p97A17 HIS 46 HB2 -0.18 0.01 -0.16 -0.04 3.26 2.88 1p97A17 HIS 46 HB3 -0.19 -0.19 0.06 -0.04 3.20 2.84 1p97A17 HIS 46 HD2 -0.31 0.09 -0.58 -0.04 6.97 6.13 1p97A17 HIS 46 HE1 -1.67 0.00 -0.14 -0.04 7.75 5.90 1p97A17 ALA 47 H 0.04 0.14 0.17 -0.55 8.40 8.19 1p97A17 ALA 47 HA 0.07 0.27 0.60 -0.75 4.34 4.53 1p97A17 ALA 47 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1p97A17 LEU 48 H -0.10 0.12 0.18 -0.55 8.37 8.02 1p97A17 LEU 48 HA -0.01 0.25 0.73 -0.75 4.35 4.56 1p97A17 LEU 48 HB2 -0.02 0.05 0.13 -0.04 1.64 1.77 1p97A17 LEU 48 HB3 -0.05 0.05 0.09 -0.04 1.64 1.69 1p97A17 LEU 48 HG -0.11 -0.14 0.08 -0.04 1.64 1.43 1p97A17 LEU 48 HD13 0.00 0.01 -0.15 -0.04 0.93 0.75 1p97A17 LEU 48 HD23 -0.08 0.02 0.03 -0.04 0.89 0.82 1p97A17 ASP 49 H -0.03 0.05 -0.18 -0.55 8.40 7.70 1p97A17 ASP 49 HA -0.02 0.18 0.44 -0.75 4.63 4.47 1p97A17 ASP 49 HB2 -0.18 0.11 0.02 -0.04 2.71 2.62 1p97A17 ASP 49 HB3 -0.12 0.10 0.16 -0.04 2.70 2.80 1p97A17 SER 50 H 0.04 0.13 -0.63 -0.55 8.46 7.45 1p97A17 SER 50 HA 0.13 0.17 0.46 -0.75 4.49 4.49 1p97A17 SER 50 HB2 0.06 0.56 0.12 -0.04 3.95 4.66 1p97A17 SER 50 HB3 0.07 -0.07 0.03 -0.04 3.93 3.92 1p97A17 GLU 51 H 0.04 0.23 -0.20 -0.55 8.60 8.13 1p97A17 GLU 51 HA 0.06 0.09 0.37 -0.75 4.29 4.05 1p97A17 GLU 51 HB2 0.03 0.07 0.10 -0.04 2.09 2.24 1p97A17 GLU 51 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 1p97A17 GLU 51 HG2 0.03 -0.03 -0.12 -0.04 2.34 2.18 1p97A17 GLU 51 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 1p97A17 ASN 52 H 0.02 0.15 -0.32 -0.55 8.53 7.83 1p97A17 ASN 52 HA 0.03 0.06 0.43 -0.75 4.76 4.52 1p97A17 ASN 52 HB2 -0.01 0.21 0.10 -0.04 2.88 3.13 1p97A17 ASN 52 HB3 0.02 -0.00 0.04 -0.04 2.79 2.81 1p97A17 ASN 52 HD21 0.03 0.00 0.04 -0.04 7.03 7.06 1p97A17 ASN 52 HD22 0.03 0.02 0.02 -0.04 7.74 7.77 1p97A17 MET 53 H 0.02 0.40 -0.33 -0.55 8.47 8.01 1p97A17 MET 53 HA 0.03 0.00 0.54 -0.75 4.52 4.34 1p97A17 MET 53 HB2 0.07 0.22 0.15 -0.04 2.15 2.55 1p97A17 MET 53 HB3 0.04 -0.06 0.02 -0.04 2.03 1.99 1p97A17 MET 53 HG2 -0.20 0.23 0.05 -0.04 2.63 2.67 1p97A17 MET 53 HG3 -0.35 -0.02 -0.07 -0.04 2.56 2.09 1p97A17 MET 53 HE3 -0.02 -0.01 -0.07 -0.04 2.10 1.96 1p97A17 THR 54 H 0.10 0.54 -0.08 -0.55 8.28 8.30 1p97A17 THR 54 HA 0.19 0.05 0.59 -0.75 4.39 4.47 1p97A17 THR 54 HB 0.07 0.18 0.24 -0.04 4.32 4.76 1p97A17 THR 54 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.17 1p97A17 LYS 55 H 0.06 0.64 -0.07 -0.55 8.42 8.49 1p97A17 LYS 55 HA 0.04 0.04 0.49 -0.75 4.32 4.14 1p97A17 LYS 55 HB2 0.04 0.16 0.17 -0.04 1.87 2.19 1p97A17 LYS 55 HB3 0.03 -0.03 0.00 -0.04 1.79 1.75 1p97A17 LYS 55 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 1p97A17 LYS 55 HG3 0.02 -0.02 0.03 -0.04 1.46 1.46 1p97A17 LYS 55 HD2 0.04 -0.07 0.03 -0.04 1.69 1.65 1p97A17 LYS 55 HD3 0.03 0.03 -0.08 -0.04 1.68 1.63 1p97A17 LYS 55 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1p97A17 LYS 55 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1p97A17 SER 56 H 0.06 0.40 -0.29 -0.55 8.46 8.08 1p97A17 SER 56 HA 0.04 0.02 0.45 -0.75 4.49 4.24 1p97A17 SER 56 HB2 0.05 0.08 0.14 -0.04 3.95 4.18 1p97A17 SER 56 HB3 0.07 0.19 0.18 -0.04 3.93 4.33 1p97A17 HIS 57 H 0.16 0.64 -0.24 -0.55 8.41 8.42 1p97A17 HIS 57 HA -0.01 -0.02 0.37 -0.75 4.63 4.23 1p97A17 HIS 57 HB2 0.04 0.03 0.11 -0.04 3.26 3.40 1p97A17 HIS 57 HB3 0.06 0.14 0.17 -0.04 3.20 3.53 1p97A17 HIS 57 HD2 -0.06 -0.09 -0.07 -0.04 6.97 6.70 1p97A17 HIS 57 HE1 0.02 -0.03 -0.06 -0.04 7.75 7.63 1p97A17 GLN 58 H 0.07 0.53 -0.18 -0.55 8.47 8.35 1p97A17 GLN 58 HA -0.11 0.05 0.42 -0.75 4.36 3.97 1p97A17 GLN 58 HB2 -0.01 -0.04 0.09 -0.04 2.15 2.15 1p97A17 GLN 58 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 1p97A17 GLN 58 HG2 0.03 0.12 0.25 -0.04 2.40 2.76 1p97A17 GLN 58 HG3 0.01 -0.01 -0.20 -0.04 2.39 2.15 1p97A17 GLN 58 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1p97A17 GLN 58 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1p97A17 ASN 59 H 0.01 0.30 -0.51 -0.55 8.53 7.78 1p97A17 ASN 59 HA -0.00 0.07 0.58 -0.75 4.76 4.66 1p97A17 ASN 59 HB2 0.02 0.02 0.08 -0.04 2.88 2.96 1p97A17 ASN 59 HB3 0.02 0.03 0.21 -0.04 2.79 3.01 1p97A17 ASN 59 HD21 0.02 0.01 -0.14 -0.04 7.03 6.87 1p97A17 ASN 59 HD22 0.02 0.04 -0.03 -0.04 7.74 7.73 1p97A17 LEU 60 H 0.00 0.79 0.01 -0.55 8.37 8.63 1p97A17 LEU 60 HA 0.01 0.00 0.10 -0.75 4.35 3.71 1p97A17 LEU 60 HB2 0.02 -0.01 -0.05 -0.04 1.64 1.55 1p97A17 LEU 60 HB3 -0.00 0.09 0.03 -0.04 1.64 1.72 1p97A17 LEU 60 HG -0.04 0.04 -0.43 -0.04 1.64 1.16 1p97A17 LEU 60 HD13 -0.00 -0.07 -0.51 -0.04 0.93 0.30 1p97A17 LEU 60 HD23 0.01 -0.01 -0.26 -0.04 0.89 0.59 1p97A17 CYS 61 H -0.10 0.39 -0.49 -0.55 8.50 7.75 1p97A17 CYS 61 HA -0.09 -0.02 0.28 -0.75 4.58 4.00 1p97A17 CYS 61 HB2 -0.29 0.19 0.11 -0.04 2.97 2.94 1p97A17 CYS 61 HB3 -0.09 0.02 0.05 -0.04 2.97 2.91 1p97A17 THR 62 H -0.00 0.25 -0.15 -0.55 8.28 7.83 1p97A17 THR 62 HA 0.07 0.11 0.60 -0.75 4.39 4.41 1p97A17 THR 62 HB 0.01 0.06 0.09 -0.04 4.32 4.44 1p97A17 THR 62 HG23 0.01 -0.01 0.02 -0.04 1.22 1.19 1p97A17 LYS 63 H 0.03 0.46 -0.10 -0.55 8.42 8.26 1p97A17 LYS 63 HA 0.03 0.05 0.41 -0.75 4.32 4.06 1p97A17 LYS 63 HB2 0.02 -0.00 0.00 -0.04 1.87 1.85 1p97A17 LYS 63 HB3 0.03 0.02 0.11 -0.04 1.79 1.91 1p97A17 LYS 63 HG2 0.01 0.10 0.09 -0.04 1.46 1.63 1p97A17 LYS 63 HG3 0.02 -0.08 0.01 -0.04 1.46 1.36 1p97A17 LYS 63 HD2 0.02 -0.02 0.05 -0.04 1.69 1.69 1p97A17 LYS 63 HD3 0.02 0.03 -0.02 -0.04 1.68 1.66 1p97A17 LYS 63 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1p97A17 LYS 63 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 1p97A17 GLY 64 H 0.08 0.58 -0.23 -0.55 8.43 8.31 1p97A17 GLY 64 HA2 0.09 0.02 0.39 -0.51 4.01 4.00 1p97A17 GLY 64 HA3 0.17 0.12 0.56 -0.51 4.01 4.36 1p97A17 GLN 65 H 0.04 0.15 -0.60 -0.55 8.47 7.51 1p97A17 GLN 65 HA 0.02 0.15 0.74 -0.75 4.36 4.52 1p97A17 GLN 65 HB2 0.03 0.08 -0.17 -0.04 2.15 2.05 1p97A17 GLN 65 HB3 0.03 -0.00 -0.08 -0.04 2.02 1.93 1p97A17 GLN 65 HG2 0.02 -0.06 -0.17 -0.04 2.40 2.15 1p97A17 GLN 65 HG3 0.03 0.14 0.17 -0.04 2.39 2.69 1p97A17 GLN 65 HE21 0.02 0.03 0.01 -0.04 6.97 7.00 1p97A17 GLN 65 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 1p97A17 VAL 66 H 0.03 0.82 0.31 -0.55 8.24 8.84 1p97A17 VAL 66 HA 0.02 0.14 0.66 -0.75 4.13 4.20 1p97A17 VAL 66 HB 0.02 0.08 -0.26 -0.04 2.12 1.92 1p97A17 VAL 66 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 1p97A17 VAL 66 HG23 0.03 -0.00 -0.04 -0.04 0.95 0.90 1p97A17 VAL 67 H 0.03 0.20 0.08 -0.55 8.24 8.00 1p97A17 VAL 67 HA 0.05 0.16 1.05 -0.75 4.13 4.64 1p97A17 VAL 67 HB 0.01 -0.02 0.18 -0.04 2.12 2.25 1p97A17 VAL 67 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 1p97A17 VAL 67 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 1p97A17 SER 68 H 0.07 0.56 0.24 -0.55 8.46 8.78 1p97A17 SER 68 HA 0.05 0.09 0.73 -0.75 4.49 4.60 1p97A17 SER 68 HB2 0.13 0.01 0.11 -0.04 3.95 4.16 1p97A17 SER 68 HB3 0.11 0.00 0.09 -0.04 3.93 4.09 1p97A17 GLY 69 H 0.04 0.10 0.12 -0.55 8.43 8.14 1p97A17 GLY 69 HA2 -0.02 0.19 0.83 -0.51 4.01 4.51 1p97A17 GLY 69 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 1p97A17 GLN 70 H 0.01 0.09 0.10 -0.55 8.47 8.13 1p97A17 GLN 70 HA 0.02 0.09 0.19 -0.75 4.36 3.90 1p97A17 GLN 70 HB2 0.19 -0.02 0.16 -0.04 2.15 2.44 1p97A17 GLN 70 HB3 0.37 -0.00 0.02 -0.04 2.02 2.36 1p97A17 GLN 70 HG2 0.02 0.03 0.00 -0.04 2.40 2.41 1p97A17 GLN 70 HG3 0.01 -0.05 0.13 -0.04 2.39 2.43 1p97A17 GLN 70 HE21 -0.13 -0.01 -0.01 -0.04 6.97 6.78 1p97A17 GLN 70 HE22 -0.20 0.01 -0.00 -0.04 7.69 7.46 1p97A17 TYR 71 H -0.43 0.61 0.52 -0.55 8.29 8.43 1p97A17 TYR 71 HA -0.16 0.15 0.83 -0.75 4.56 4.62 1p97A17 TYR 71 HB2 -0.58 -0.15 0.10 -0.04 3.06 2.39 1p97A17 TYR 71 HB3 -0.28 0.07 0.01 -0.04 2.98 2.75 1p97A17 TYR 71 HD2 -0.22 -0.04 -0.43 -0.04 7.15 6.41 1p97A17 TYR 71 HE2 0.04 -0.04 -0.19 -0.04 6.85 6.62 1p97A17 ARG 72 H -0.28 0.07 0.14 -0.55 8.46 7.83 1p97A17 ARG 72 HA -0.54 0.32 0.83 -0.75 4.34 4.20 1p97A17 ARG 72 HB2 -0.38 -0.22 0.22 -0.04 1.90 1.47 1p97A17 ARG 72 HB3 -0.46 0.09 -0.01 -0.04 1.80 1.38 1p97A17 ARG 72 HG2 -1.97 0.10 -0.14 -0.04 1.67 -0.38 1p97A17 ARG 72 HG3 -1.13 -0.07 -0.06 -0.04 1.67 0.38 1p97A17 ARG 72 HD2 -0.46 -0.18 0.06 -0.04 3.22 2.60 1p97A17 ARG 72 HD3 -0.64 0.07 -0.00 -0.04 3.22 2.61 1p97A17 MET 73 H 0.15 0.84 0.33 -0.55 8.47 9.25 1p97A17 MET 73 HA 0.26 0.08 1.00 -0.75 4.52 5.10 1p97A17 MET 73 HB2 0.46 -0.02 -0.02 -0.04 2.15 2.52 1p97A17 MET 73 HB3 0.25 -0.01 0.03 -0.04 2.03 2.27 1p97A17 MET 73 HG2 0.28 -0.03 -0.10 -0.04 2.63 2.73 1p97A17 MET 73 HG3 0.21 0.17 0.02 -0.04 2.56 2.91 1p97A17 MET 73 HE3 0.62 0.01 -0.07 -0.04 2.10 2.63 1p97A17 LEU 74 H 0.14 0.27 0.33 -0.55 8.37 8.56 1p97A17 LEU 74 HA -0.31 0.20 0.72 -0.75 4.35 4.21 1p97A17 LEU 74 HB2 0.11 -0.06 0.24 -0.04 1.64 1.90 1p97A17 LEU 74 HB3 0.20 -0.01 0.26 -0.04 1.64 2.06 1p97A17 LEU 74 HG -0.12 0.16 -0.02 -0.04 1.64 1.61 1p97A17 LEU 74 HD13 -0.30 -0.01 0.08 -0.04 0.93 0.67 1p97A17 LEU 74 HD23 0.11 -0.01 0.06 -0.04 0.89 1.02 1p97A17 ALA 75 H -0.30 0.66 0.28 -0.55 8.40 8.49 1p97A17 ALA 75 HA -0.16 0.22 0.76 -0.75 4.34 4.41 1p97A17 ALA 75 HB3 -0.43 -0.01 -0.23 -0.04 1.41 0.70 1p97A17 LYS 76 H -0.52 0.78 0.28 -0.55 8.42 8.40 1p97A17 LYS 76 HA -1.09 0.05 0.30 -0.75 4.32 2.82 1p97A17 LYS 76 HB2 -1.33 -0.03 -0.04 -0.04 1.87 0.42 1p97A17 LYS 76 HB3 -0.31 -0.03 0.08 -0.04 1.79 1.49 1p97A17 LYS 76 HG2 -0.32 0.02 -0.28 -0.04 1.46 0.83 1p97A17 LYS 76 HG3 -0.79 -0.05 -0.07 -0.04 1.46 0.50 1p97A17 LYS 76 HD2 -0.19 -0.06 -0.09 -0.04 1.69 1.30 1p97A17 LYS 76 HD3 -0.32 0.15 -0.45 -0.04 1.68 1.02 1p97A17 LYS 76 HE2 -0.14 0.17 0.02 -0.04 2.99 3.00 1p97A17 LYS 76 HE3 -0.05 -0.08 -0.06 -0.04 2.99 2.76 1p97A17 HIS 77 H -0.65 0.10 -0.34 -0.55 8.41 6.98 1p97A17 HIS 77 HA -0.14 0.11 0.37 -0.75 4.63 4.22 1p97A17 HIS 77 HB2 -0.10 0.02 0.16 -0.04 3.26 3.31 1p97A17 HIS 77 HB3 -0.14 -0.02 0.01 -0.04 3.20 3.01 1p97A17 HIS 77 HD2 -0.07 0.04 -0.05 -0.04 6.97 6.84 1p97A17 HIS 77 HE1 -0.10 0.04 -0.21 -0.04 7.75 7.44 1p97A17 GLY 78 H -0.28 0.40 -0.79 -0.55 8.43 7.22 1p97A17 GLY 78 HA2 -0.23 -0.00 0.39 -0.51 4.01 3.65 1p97A17 GLY 78 HA3 -0.14 0.08 0.66 -0.51 4.01 4.10 1p97A17 GLY 79 H -0.42 0.21 0.20 -0.55 8.43 7.87 1p97A17 GLY 79 HA2 -0.14 0.07 0.34 -0.51 4.01 3.77 1p97A17 GLY 79 HA3 -0.26 0.11 0.30 -0.51 4.01 3.64 1p97A17 TYR 80 H 0.04 0.35 0.14 -0.55 8.29 8.26 1p97A17 TYR 80 HA -0.05 0.39 0.88 -0.75 4.56 5.03 1p97A17 TYR 80 HB2 -0.02 0.20 0.20 -0.04 3.06 3.40 1p97A17 TYR 80 HB3 -0.20 -0.09 -0.00 -0.04 2.98 2.64 1p97A17 TYR 80 HD2 -0.04 -0.01 -0.21 -0.04 7.15 6.85 1p97A17 TYR 80 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.76 1p97A17 VAL 81 H 0.10 0.58 0.25 -0.55 8.24 8.62 1p97A17 VAL 81 HA 0.18 0.25 0.92 -0.75 4.13 4.73 1p97A17 VAL 81 HB 0.16 0.05 -0.11 -0.04 2.12 2.17 1p97A17 VAL 81 HG13 0.10 0.03 -0.19 -0.04 0.97 0.87 1p97A17 VAL 81 HG23 0.12 -0.00 -0.05 -0.04 0.95 0.98 1p97A17 TRP 82 H 0.40 0.22 0.14 -0.55 7.97 8.19 1p97A17 TRP 82 HA 0.08 0.58 1.01 -0.75 4.62 5.53 1p97A17 TRP 82 HB2 0.03 -0.15 0.25 -0.04 3.23 3.32 1p97A17 TRP 82 HB3 -0.01 -0.00 0.05 -0.04 3.23 3.22 1p97A17 TRP 82 HD1 0.06 0.09 0.04 -0.04 7.22 7.38 1p97A17 TRP 82 HE1 0.04 0.01 -0.05 -0.04 10.20 10.16 1p97A17 TRP 82 HE3 -0.03 -0.08 -0.32 -0.04 7.59 7.13 1p97A17 TRP 82 HZ2 -0.01 0.00 -0.06 -0.04 7.44 7.33 1p97A17 TRP 82 HZ3 -0.01 0.18 -0.15 -0.04 7.13 7.11 1p97A17 TRP 82 HH2 -0.01 -0.00 -0.06 -0.04 7.19 7.07 1p97A17 LEU 83 H -0.12 0.52 0.43 -0.55 8.37 8.65 1p97A17 LEU 83 HA 0.02 0.40 1.12 -0.75 4.35 5.13 1p97A17 LEU 83 HB2 -0.18 -0.05 -0.09 -0.04 1.64 1.29 1p97A17 LEU 83 HB3 -0.03 -0.01 -0.15 -0.04 1.64 1.41 1p97A17 LEU 83 HG 0.16 0.09 -0.41 -0.04 1.64 1.45 1p97A17 LEU 83 HD13 0.32 0.04 -0.29 -0.04 0.93 0.95 1p97A17 LEU 83 HD23 0.30 -0.01 -0.26 -0.04 0.89 0.88 1p97A17 GLU 84 H 0.01 0.62 0.33 -0.55 8.60 9.02 1p97A17 GLU 84 HA -0.20 0.24 0.55 -0.75 4.29 4.13 1p97A17 GLU 84 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1p97A17 GLU 84 HB3 0.03 0.04 -0.03 -0.04 1.99 2.00 1p97A17 GLU 84 HG2 -0.03 0.32 0.19 -0.04 2.34 2.77 1p97A17 GLU 84 HG3 -0.05 -0.26 -0.08 -0.04 2.34 1.92 1p97A17 THR 85 H 0.04 0.40 -0.03 -0.55 8.28 8.13 1p97A17 THR 85 HA 0.16 0.47 1.12 -0.75 4.39 5.38 1p97A17 THR 85 HB 0.24 -0.07 -0.04 -0.04 4.32 4.41 1p97A17 THR 85 HG23 0.11 -0.02 -0.39 -0.04 1.22 0.88 1p97A17 GLN 86 H 0.22 0.51 0.26 -0.55 8.47 8.91 1p97A17 GLN 86 HA 0.09 0.12 1.16 -0.75 4.36 4.98 1p97A17 GLN 86 HB2 0.09 0.05 0.16 -0.04 2.15 2.42 1p97A17 GLN 86 HB3 0.25 -0.01 0.14 -0.04 2.02 2.36 1p97A17 GLN 86 HG2 0.17 -0.01 0.05 -0.04 2.40 2.57 1p97A17 GLN 86 HG3 0.08 -0.16 0.24 -0.04 2.39 2.52 1p97A17 GLN 86 HE21 0.06 -0.04 -0.04 -0.04 6.97 6.91 1p97A17 GLN 86 HE22 0.04 0.02 -0.08 -0.04 7.69 7.63 1p97A17 GLY 87 H 0.05 0.85 0.42 -0.55 8.43 9.21 1p97A17 GLY 87 HA2 0.03 0.27 0.97 -0.51 4.01 4.77 1p97A17 GLY 87 HA3 0.04 -0.07 0.25 -0.51 4.01 3.72 1p97A17 THR 88 H -0.00 0.32 0.27 -0.55 8.28 8.32 1p97A17 THR 88 HA -0.00 0.22 0.76 -0.75 4.39 4.62 1p97A17 THR 88 HB -0.01 -0.12 0.05 -0.04 4.32 4.20 1p97A17 THR 88 HG23 -0.00 0.04 -0.02 -0.04 1.22 1.20 1p97A17 VAL 89 H -0.07 0.64 0.07 -0.55 8.24 8.34 1p97A17 VAL 89 HA -0.17 0.11 1.13 -0.75 4.13 4.44 1p97A17 VAL 89 HB -0.32 0.05 0.16 -0.04 2.12 1.96 1p97A17 VAL 89 HG13 -0.90 0.02 -0.19 -0.04 0.97 -0.15 1p97A17 VAL 89 HG23 -0.13 -0.03 -0.26 -0.04 0.95 0.50 1p97A17 ILE 90 H -0.15 0.28 0.05 -0.55 8.25 7.88 1p97A17 ILE 90 HA -0.07 0.17 0.91 -0.75 4.18 4.44 1p97A17 ILE 90 HB -0.05 -0.00 -0.02 -0.04 1.89 1.77 1p97A17 ILE 90 HG12 -0.01 0.05 -0.15 -0.04 1.49 1.34 1p97A17 ILE 90 HG13 0.00 0.05 0.05 -0.04 1.21 1.27 1p97A17 ILE 90 HG23 -0.06 -0.04 -0.08 -0.04 0.93 0.72 1p97A17 ILE 90 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76 1p97A17 TYR 91 H 0.11 0.24 0.12 -0.55 8.29 8.21 1p97A17 TYR 91 HA 0.00 -0.21 0.80 -0.75 4.56 4.39 1p97A17 TYR 91 HB2 -0.00 -0.02 -0.03 -0.04 3.06 2.96 1p97A17 TYR 91 HB3 -0.00 0.16 -0.17 -0.04 2.98 2.93 1p97A17 TYR 91 HD2 -0.00 -0.03 -0.08 -0.04 7.15 7.00 1p97A17 TYR 91 HE2 -0.01 0.02 0.07 -0.04 6.85 6.89 1p97A17 ASN 92 H 0.12 0.71 0.15 -0.55 8.53 8.97 1p97A17 ASN 92 HA 0.04 0.14 0.65 -0.75 4.76 4.84 1p97A17 ASN 92 HB2 0.06 0.25 0.10 -0.04 2.88 3.25 1p97A17 ASN 92 HB3 0.04 -0.36 0.04 -0.04 2.79 2.46 1p97A17 ASN 92 HD21 0.02 -0.13 0.09 -0.04 7.03 6.96 1p97A17 ASN 92 HD22 0.02 0.05 0.04 -0.04 7.74 7.81 1p97A17 PRO 93 HA 0.03 0.18 0.40 -0.51 4.44 4.54 1p97A17 PRO 93 HB2 0.01 0.06 -0.00 -0.04 2.28 2.31 1p97A17 PRO 93 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 1p97A17 PRO 93 HG2 0.01 -0.06 0.15 -0.04 2.03 2.10 1p97A17 PRO 93 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 1p97A17 PRO 93 HD2 0.02 0.03 0.27 -0.04 3.68 3.97 1p97A17 PRO 93 HD3 0.03 0.27 0.26 -0.04 3.65 4.17 1p97A17 ARG 94 H 0.02 0.09 0.02 -0.55 8.46 8.03 1p97A17 ARG 94 HA 0.00 0.24 0.70 -0.75 4.34 4.53 1p97A17 ARG 94 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 1p97A17 ARG 94 HB3 0.01 0.05 0.07 -0.04 1.80 1.88 1p97A17 ARG 94 HG2 0.01 -0.06 -0.00 -0.04 1.67 1.57 1p97A17 ARG 94 HG3 0.00 0.02 0.01 -0.04 1.67 1.67 1p97A17 ARG 94 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 1p97A17 ARG 94 HD3 0.00 0.08 -0.17 -0.04 3.22 3.09 1p97A17 ASN 95 H 0.02 -0.09 -0.24 -0.55 8.53 7.68 1p97A17 ASN 95 HA 0.01 0.24 0.69 -0.75 4.76 4.95 1p97A17 ASN 95 HB2 0.02 -0.02 0.02 -0.04 2.88 2.86 1p97A17 ASN 95 HB3 0.03 -0.01 0.03 -0.04 2.79 2.79 1p97A17 ASN 95 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.99 1p97A17 ASN 95 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 1p97A17 LEU 96 H 0.03 0.04 -0.38 -0.55 8.37 7.51 1p97A17 LEU 96 HA 0.03 0.26 0.33 -0.75 4.35 4.22 1p97A17 LEU 96 HB2 -0.01 0.10 -0.26 -0.04 1.64 1.43 1p97A17 LEU 96 HB3 -0.06 -0.03 0.07 -0.04 1.64 1.58 1p97A17 LEU 96 HG -0.04 -0.05 -0.07 -0.04 1.64 1.44 1p97A17 LEU 96 HD13 -0.04 0.02 0.05 -0.04 0.93 0.92 1p97A17 LEU 96 HD23 -0.01 -0.04 -0.42 -0.04 0.89 0.39 1p97A17 GLN 97 H 0.06 0.07 -1.02 -0.55 8.47 7.03 1p97A17 GLN 97 HA 0.13 0.20 0.67 -0.75 4.36 4.61 1p97A17 GLN 97 HB2 0.05 0.03 0.07 -0.04 2.15 2.26 1p97A17 GLN 97 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 1p97A17 GLN 97 HG2 0.03 0.02 -0.02 -0.04 2.40 2.39 1p97A17 GLN 97 HG3 0.05 -0.18 -0.11 -0.04 2.39 2.11 1p97A17 GLN 97 HE21 0.04 -0.24 -0.68 -0.04 6.97 6.05 1p97A17 GLN 97 HE22 0.02 0.17 -0.31 -0.04 7.69 7.53 1p97A17 PRO 98 HA -0.16 0.06 0.29 -0.51 4.44 4.13 1p97A17 PRO 98 HB2 -0.04 -0.09 0.03 -0.04 2.28 2.14 1p97A17 PRO 98 HB3 -0.13 0.11 0.07 -0.04 2.02 2.03 1p97A17 PRO 98 HG2 0.03 -0.05 0.10 -0.04 2.03 2.07 1p97A17 PRO 98 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1p97A17 PRO 98 HD2 0.07 0.05 0.19 -0.04 3.68 3.95 1p97A17 PRO 98 HD3 0.16 0.23 0.19 -0.04 3.65 4.18 1p97A17 GLN 99 H -0.04 0.22 0.57 -0.55 8.47 8.68 1p97A17 GLN 99 HA 0.01 -0.00 0.44 -0.75 4.36 4.05 1p97A17 GLN 99 HB2 0.02 -0.10 -0.14 -0.04 2.15 1.88 1p97A17 GLN 99 HB3 -0.01 0.30 -0.25 -0.04 2.02 2.01 1p97A17 GLN 99 HG2 -0.01 0.00 -0.17 -0.04 2.40 2.19 1p97A17 GLN 99 HG3 -0.02 0.01 -0.35 -0.04 2.39 1.99 1p97A17 GLN 99 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1p97A17 GLN 99 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 1p97A17 CYS 100 H -0.08 0.72 0.21 -0.55 8.50 8.80 1p97A17 CYS 100 HA -0.02 -0.19 0.68 -0.75 4.58 4.30 1p97A17 CYS 100 HB2 -0.03 -0.06 -0.06 -0.04 2.97 2.77 1p97A17 CYS 100 HB3 -0.02 0.47 0.41 -0.04 2.97 3.79 1p97A17 ILE 101 H -0.00 0.66 0.08 -0.55 8.25 8.43 1p97A17 ILE 101 HA -0.06 0.29 1.05 -0.75 4.18 4.71 1p97A17 ILE 101 HB 0.03 -0.22 -0.03 -0.04 1.89 1.62 1p97A17 ILE 101 HG12 0.02 0.05 -0.19 -0.04 1.49 1.33 1p97A17 ILE 101 HG13 -0.04 0.15 -0.18 -0.04 1.21 1.09 1p97A17 ILE 101 HG23 -0.02 0.03 -0.24 -0.04 0.93 0.66 1p97A17 ILE 101 HD13 0.02 -0.05 -0.50 -0.04 0.88 0.30 1p97A17 MET 102 H -0.03 0.87 0.31 -0.55 8.47 9.07 1p97A17 MET 102 HA -0.01 0.15 1.08 -0.75 4.52 4.99 1p97A17 MET 102 HB2 -0.02 0.01 0.14 -0.04 2.15 2.24 1p97A17 MET 102 HB3 -0.02 0.03 0.01 -0.04 2.03 2.01 1p97A17 MET 102 HG2 -0.04 0.03 -0.08 -0.04 2.63 2.50 1p97A17 MET 102 HG3 -0.04 -0.09 -0.22 -0.04 2.56 2.18 1p97A17 MET 102 HE3 -0.02 0.00 -0.06 -0.04 2.10 1.98 1p97A17 CYS 103 H -0.01 0.55 0.17 -0.55 8.50 8.66 1p97A17 CYS 103 HA 0.01 0.30 1.01 -0.75 4.58 5.15 1p97A17 CYS 103 HB2 0.00 -0.08 -0.05 -0.04 2.97 2.79 1p97A17 CYS 103 HB3 0.06 0.02 -0.15 -0.04 2.97 2.86 1p97A17 VAL 104 H -0.02 0.68 0.23 -0.55 8.24 8.58 1p97A17 VAL 104 HA -0.22 0.06 0.96 -0.75 4.13 4.18 1p97A17 VAL 104 HB -0.04 -0.05 0.22 -0.04 2.12 2.21 1p97A17 VAL 104 HG13 -0.37 0.01 -0.13 -0.04 0.97 0.44 1p97A17 VAL 104 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.86 1p97A17 ASN 105 H -0.41 0.36 0.27 -0.55 8.53 8.20 1p97A17 ASN 105 HA -0.09 0.27 0.82 -0.75 4.76 5.02 1p97A17 ASN 105 HB2 -0.37 -0.01 0.16 -0.04 2.88 2.61 1p97A17 ASN 105 HB3 0.11 -0.01 -0.07 -0.04 2.79 2.78 1p97A17 ASN 105 HD21 -0.99 -0.03 -0.03 -0.04 7.03 5.94 1p97A17 ASN 105 HD22 0.00 -0.04 -0.07 -0.04 7.74 7.59 1p97A17 TYR 106 H 0.10 0.47 0.29 -0.55 8.29 8.59 1p97A17 TYR 106 HA 0.06 0.31 0.95 -0.75 4.56 5.12 1p97A17 TYR 106 HB2 -0.01 -0.16 0.24 -0.04 3.06 3.10 1p97A17 TYR 106 HB3 0.02 0.07 0.03 -0.04 2.98 3.06 1p97A17 TYR 106 HD2 0.01 0.16 -0.14 -0.04 7.15 7.13 1p97A17 TYR 106 HE2 0.01 -0.06 -0.08 -0.04 6.85 6.68 1p97A17 VAL 107 H 0.16 0.82 0.37 -0.55 8.24 9.03 1p97A17 VAL 107 HA 0.15 0.00 0.70 -0.75 4.13 4.24 1p97A17 VAL 107 HB 0.13 -0.04 0.16 -0.04 2.12 2.33 1p97A17 VAL 107 HG13 0.13 0.00 -0.14 -0.04 0.97 0.92 1p97A17 VAL 107 HG23 0.19 0.00 -0.03 -0.04 0.95 1.07 1p97A17 LEU 108 H 0.15 0.65 0.48 -0.55 8.37 9.10 1p97A17 LEU 108 HA 0.08 0.07 0.50 -0.75 4.35 4.24 1p97A17 LEU 108 HB2 0.12 -0.11 0.17 -0.04 1.64 1.78 1p97A17 LEU 108 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 1p97A17 LEU 108 HG 0.09 0.28 0.08 -0.04 1.64 2.04 1p97A17 LEU 108 HD13 0.04 -0.04 -0.16 -0.04 0.93 0.73 1p97A17 LEU 108 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1p97A17 SER 109 H 0.19 0.10 0.25 -0.55 8.46 8.46 1p97A17 SER 109 HA 0.06 0.16 0.69 -0.75 4.49 4.64 1p97A17 SER 109 HB2 0.07 -0.05 0.20 -0.04 3.95 4.13 1p97A17 SER 109 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.95 1p97A17 GLU 110 H 0.09 0.07 0.13 -0.55 8.60 8.35 1p97A17 GLU 110 HA 0.10 0.24 0.82 -0.75 4.29 4.70 1p97A17 GLU 110 HB2 0.08 0.01 0.05 -0.04 2.09 2.19 1p97A17 GLU 110 HB3 0.07 -0.07 0.18 -0.04 1.99 2.13 1p97A17 GLU 110 HG2 0.05 -0.04 -0.00 -0.04 2.34 2.31 1p97A17 GLU 110 HG3 0.04 0.02 0.03 -0.04 2.34 2.39 1p97A17 ILE 111 H 0.09 0.13 0.12 -0.55 8.25 8.05 1p97A17 ILE 111 HA 0.13 0.09 0.38 -0.75 4.18 4.02 1p97A17 ILE 111 HB 0.09 -0.01 0.15 -0.04 1.89 2.08 1p97A17 ILE 111 HG12 0.09 0.06 -0.04 -0.04 1.49 1.56 1p97A17 ILE 111 HG13 0.09 -0.07 0.10 -0.04 1.21 1.28 1p97A17 ILE 111 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.78 1p97A17 ILE 111 HD13 0.15 0.02 -0.02 -0.04 0.88 1.00 1p97A17 GLU 112 H 0.19 0.82 0.45 -0.55 8.60 9.52 1p97A17 GLU 112 HA 0.15 0.10 0.83 -0.75 4.29 4.61 1p97A17 GLU 112 HB2 0.33 0.00 0.09 -0.04 2.09 2.47 1p97A17 GLU 112 HB3 0.31 0.10 0.27 -0.04 1.99 2.63 1p97A17 GLU 112 HG2 0.21 -0.06 -0.36 -0.04 2.34 2.09 1p97A17 GLU 112 HG3 0.19 0.02 -0.05 -0.04 2.34 2.45 1p97A17 LYS 113 H 0.11 0.27 0.10 -0.55 8.42 8.34 1p97A17 LYS 113 HA 0.12 0.10 0.95 -0.75 4.32 4.74 1p97A17 LYS 113 HB2 0.06 0.02 0.12 -0.04 1.87 2.04 1p97A17 LYS 113 HB3 0.05 0.02 -0.03 -0.04 1.79 1.78 1p97A17 LYS 113 HG2 -0.01 -0.00 -0.15 -0.04 1.46 1.26 1p97A17 LYS 113 HG3 0.06 -0.09 -0.43 -0.04 1.46 0.95 1p97A17 LYS 113 HD2 0.07 0.10 -0.02 -0.04 1.69 1.80 1p97A17 LYS 113 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.63 1p97A17 LYS 113 HE2 0.05 0.01 -0.00 -0.04 2.99 3.00 1p97A17 LYS 113 HE3 0.03 -0.09 -0.04 -0.04 2.99 2.86 1p97A17 ASN 114 H 0.17 0.24 -0.04 -0.55 8.53 8.35 1p97A17 ASN 114 HA 0.07 0.24 0.55 -0.75 4.76 4.86 1p97A17 ASN 114 HB2 0.10 0.03 -0.29 -0.04 2.88 2.68 1p97A17 ASN 114 HB3 0.10 -0.01 -0.04 -0.04 2.79 2.80 1p97A17 ASN 114 HD21 0.05 0.01 0.00 -0.04 7.03 7.05 1p97A17 ASN 114 HD22 0.06 -0.03 -0.02 -0.04 7.74 7.71