============================================================================= 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 -3.364 5.880 -1.847 -99.200 -91.000 HIS 12 0.900 4.065 0.832 2.372 -99.200 -91.000 PHE 18 1.000 0.699 3.158 3.649 -99.200 -91.000 TYR 20 0.840 3.917 11.030 -0.732 -99.200 -91.000 TYR 31 0.840 -7.183 4.703 8.177 -99.200 -91.000 HIS 32 0.900 -5.109 12.806 8.447 -99.200 -91.000 TYR 42 0.840 2.752 -6.585 7.822 -99.200 -91.000 PHE 44 1.000 -3.209 0.891 7.755 -99.200 -91.000 TYR 45 0.840 0.184 -3.252 3.292 -99.200 -91.000 HIS 46 0.900 -3.301 -5.323 1.961 -99.200 -91.000 HIS 57 0.900 8.402 -6.371 3.745 -99.200 -91.000 TYR 71 0.840 -3.666 -4.666 -2.439 -99.200 -91.000 HIS 77 0.900 -15.231 3.741 6.087 -99.200 -91.000 TYR 80 0.840 -11.734 -5.823 5.380 -99.200 -91.000 TRP 82 1.040 -11.818 -7.004 -3.318 -99.200 -91.000 TRP6 82 1.020 -10.503 -8.961 -3.342 -99.200 -91.000 TYR 91 0.840 16.469 -2.197 -3.533 -99.200 -91.000 TYR 106 0.840 -2.706 0.643 -10.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p97A9 GLY 1 HA2 -0.02 -0.04 0.12 -0.51 4.01 3.56 1p97A9 GLY 1 HA3 -0.01 -0.03 0.10 -0.51 4.01 3.56 1p97A9 ALA 2 H -0.01 0.09 0.03 -0.55 8.40 7.97 1p97A9 ALA 2 HA -0.01 0.16 0.73 -0.75 4.34 4.46 1p97A9 ALA 2 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 1p97A9 MET 3 H 0.02 0.48 0.20 -0.55 8.47 8.62 1p97A9 MET 3 HA 0.03 0.05 0.30 -0.75 4.52 4.14 1p97A9 MET 3 HB2 0.03 -0.18 0.18 -0.04 2.15 2.14 1p97A9 MET 3 HB3 0.02 0.24 0.05 -0.04 2.03 2.30 1p97A9 MET 3 HG2 0.03 0.07 -0.50 -0.04 2.63 2.18 1p97A9 MET 3 HG3 0.05 -0.06 -0.31 -0.04 2.56 2.20 1p97A9 MET 3 HE3 0.04 0.01 -0.04 -0.04 2.10 2.07 1p97A9 ASP 4 H 0.05 0.11 0.15 -0.55 8.40 8.16 1p97A9 ASP 4 HA 0.10 0.14 0.65 -0.75 4.63 4.75 1p97A9 ASP 4 HB2 0.05 -0.03 0.14 -0.04 2.71 2.84 1p97A9 ASP 4 HB3 0.06 0.05 0.06 -0.04 2.70 2.83 1p97A9 SER 5 H 0.06 -0.09 -0.03 -0.55 8.46 7.85 1p97A9 SER 5 HA 0.07 0.02 0.24 -0.75 4.49 4.07 1p97A9 SER 5 HB2 0.17 0.17 -0.17 -0.04 3.95 4.09 1p97A9 SER 5 HB3 0.11 0.14 0.12 -0.04 3.93 4.26 1p97A9 LYS 6 H 0.09 0.35 0.16 -0.55 8.42 8.47 1p97A9 LYS 6 HA 0.07 0.11 0.90 -0.75 4.32 4.65 1p97A9 LYS 6 HB2 0.09 0.06 0.25 -0.04 1.87 2.24 1p97A9 LYS 6 HB3 0.08 -0.04 0.03 -0.04 1.79 1.83 1p97A9 LYS 6 HG2 0.06 -0.03 -0.05 -0.04 1.46 1.40 1p97A9 LYS 6 HG3 0.05 0.03 -0.00 -0.04 1.46 1.50 1p97A9 LYS 6 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.64 1p97A9 LYS 6 HD3 0.05 0.06 -0.04 -0.04 1.68 1.71 1p97A9 LYS 6 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 1p97A9 LYS 6 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 1p97A9 THR 7 H 0.08 0.25 0.08 -0.55 8.28 8.14 1p97A9 THR 7 HA 0.04 0.50 1.14 -0.75 4.39 5.32 1p97A9 THR 7 HB -0.02 -0.02 0.04 -0.04 4.32 4.28 1p97A9 THR 7 HG23 -0.38 -0.03 -0.30 -0.04 1.22 0.46 1p97A9 PHE 8 H 0.12 0.49 0.26 -0.55 8.34 8.66 1p97A9 PHE 8 HA 0.02 0.14 0.95 -0.75 4.62 4.97 1p97A9 PHE 8 HB2 0.04 -0.18 0.08 -0.04 3.15 3.04 1p97A9 PHE 8 HB3 0.03 0.03 -0.23 -0.04 3.06 2.85 1p97A9 PHE 8 HD2 0.06 -0.01 0.01 -0.04 7.28 7.30 1p97A9 PHE 8 HE2 0.12 -0.00 -0.02 -0.04 7.38 7.44 1p97A9 PHE 8 HZ 0.19 0.04 -0.07 -0.04 7.32 7.43 1p97A9 LEU 9 H 0.11 0.06 0.20 -0.55 8.37 8.20 1p97A9 LEU 9 HA -0.14 0.20 0.73 -0.75 4.35 4.39 1p97A9 LEU 9 HB2 0.03 0.01 0.12 -0.04 1.64 1.76 1p97A9 LEU 9 HB3 0.17 -0.08 0.09 -0.04 1.64 1.78 1p97A9 LEU 9 HG -0.01 0.00 -0.01 -0.04 1.64 1.58 1p97A9 LEU 9 HD13 0.01 0.01 -0.19 -0.04 0.93 0.73 1p97A9 LEU 9 HD23 -0.04 0.03 0.00 -0.04 0.89 0.84 1p97A9 SER 10 H -0.06 0.53 0.40 -0.55 8.46 8.79 1p97A9 SER 10 HA 0.24 0.11 0.70 -0.75 4.49 4.78 1p97A9 SER 10 HB2 -0.04 -0.01 0.04 -0.04 3.95 3.90 1p97A9 SER 10 HB3 0.20 0.05 0.16 -0.04 3.93 4.30 1p97A9 ARG 11 H 0.10 0.65 0.38 -0.55 8.46 9.04 1p97A9 ARG 11 HA 0.01 0.45 1.04 -0.75 4.34 5.09 1p97A9 ARG 11 HB2 0.12 -0.12 0.00 -0.04 1.90 1.87 1p97A9 ARG 11 HB3 0.00 0.09 0.13 -0.04 1.80 1.99 1p97A9 ARG 11 HG2 -0.03 0.18 -0.00 -0.04 1.67 1.78 1p97A9 ARG 11 HG3 -0.03 -0.12 -0.36 -0.04 1.67 1.12 1p97A9 ARG 11 HD2 -0.07 0.03 -0.07 -0.04 3.22 3.07 1p97A9 ARG 11 HD3 -0.15 -0.00 -0.08 -0.04 3.22 2.94 1p97A9 HIS 12 H 0.06 0.67 0.40 -0.55 8.41 8.99 1p97A9 HIS 12 HA -0.13 -0.06 0.79 -0.75 4.63 4.48 1p97A9 HIS 12 HB2 -0.20 0.04 -0.08 -0.04 3.26 2.98 1p97A9 HIS 12 HB3 -0.24 -0.21 -0.08 -0.04 3.20 2.62 1p97A9 HIS 12 HD2 -0.28 -0.02 -0.36 -0.04 6.97 6.26 1p97A9 HIS 12 HE1 -1.26 0.04 -0.06 -0.04 7.75 6.42 1p97A9 SER 13 H 0.02 0.06 0.12 -0.55 8.46 8.12 1p97A9 SER 13 HA -0.00 0.21 0.95 -0.75 4.49 4.89 1p97A9 SER 13 HB2 0.01 0.18 0.11 -0.04 3.95 4.20 1p97A9 SER 13 HB3 0.01 0.06 0.01 -0.04 3.93 3.97 1p97A9 MET 14 H -0.00 0.33 -0.14 -0.55 8.47 8.11 1p97A9 MET 14 HA 0.04 0.13 0.28 -0.75 4.52 4.22 1p97A9 MET 14 HB2 0.02 -0.10 -0.10 -0.04 2.15 1.93 1p97A9 MET 14 HB3 0.04 0.06 0.06 -0.04 2.03 2.14 1p97A9 MET 14 HG2 0.03 0.08 0.10 -0.04 2.63 2.80 1p97A9 MET 14 HG3 0.01 0.12 0.06 -0.04 2.56 2.72 1p97A9 MET 14 HE3 0.01 -0.02 -0.03 -0.04 2.10 2.03 1p97A9 ASP 15 H 0.02 0.19 0.34 -0.55 8.40 8.40 1p97A9 ASP 15 HA 0.11 0.11 0.38 -0.75 4.63 4.48 1p97A9 ASP 15 HB2 -0.02 0.01 0.10 -0.04 2.71 2.76 1p97A9 ASP 15 HB3 0.01 0.03 0.14 -0.04 2.70 2.83 1p97A9 MET 16 H -0.04 0.49 -0.62 -0.55 8.47 7.76 1p97A9 MET 16 HA -0.11 -0.18 0.05 -0.75 4.52 3.52 1p97A9 MET 16 HB2 -0.49 0.10 -0.35 -0.04 2.15 1.37 1p97A9 MET 16 HB3 -0.56 0.27 0.02 -0.04 2.03 1.72 1p97A9 MET 16 HG2 -0.95 0.00 0.10 -0.04 2.63 1.74 1p97A9 MET 16 HG3 -1.05 -0.11 -0.10 -0.04 2.56 1.27 1p97A9 MET 16 HE3 -0.12 0.00 -0.16 -0.04 2.10 1.78 1p97A9 LYS 17 H -0.02 0.10 -0.07 -0.55 8.42 7.87 1p97A9 LYS 17 HA -0.05 -0.16 0.70 -0.75 4.32 4.05 1p97A9 LYS 17 HB2 0.02 0.26 -0.51 -0.04 1.87 1.61 1p97A9 LYS 17 HB3 -0.00 -0.00 -0.04 -0.04 1.79 1.71 1p97A9 LYS 17 HG2 0.01 -0.07 0.06 -0.04 1.46 1.41 1p97A9 LYS 17 HG3 0.03 -0.07 0.01 -0.04 1.46 1.40 1p97A9 LYS 17 HD2 0.02 0.01 -0.13 -0.04 1.69 1.55 1p97A9 LYS 17 HD3 0.02 0.08 -0.67 -0.04 1.68 1.07 1p97A9 LYS 17 HE2 0.01 0.09 -0.07 -0.04 2.99 2.98 1p97A9 LYS 17 HE3 -0.00 -0.06 -0.10 -0.04 2.99 2.78 1p97A9 PHE 18 H 0.01 -0.06 -0.01 -0.55 8.34 7.73 1p97A9 PHE 18 HA -0.44 0.06 0.52 -0.75 4.62 4.01 1p97A9 PHE 18 HB2 -0.09 0.26 -0.09 -0.04 3.15 3.19 1p97A9 PHE 18 HB3 -0.09 -0.02 -0.05 -0.04 3.06 2.85 1p97A9 PHE 18 HD2 -0.16 0.09 0.12 -0.04 7.28 7.28 1p97A9 PHE 18 HE2 0.05 -0.04 0.04 -0.04 7.38 7.40 1p97A9 PHE 18 HZ 0.23 -0.03 -0.05 -0.04 7.32 7.42 1p97A9 THR 19 H -0.05 0.64 0.33 -0.55 8.28 8.66 1p97A9 THR 19 HA 0.07 0.20 0.91 -0.75 4.39 4.81 1p97A9 THR 19 HB 0.06 0.05 -0.02 -0.04 4.32 4.37 1p97A9 THR 19 HG23 0.03 -0.03 -0.13 -0.04 1.22 1.04 1p97A9 TYR 20 H 0.16 0.41 0.26 -0.55 8.29 8.57 1p97A9 TYR 20 HA 0.06 0.16 0.65 -0.75 4.56 4.68 1p97A9 TYR 20 HB2 0.02 0.10 -0.18 -0.04 3.06 2.97 1p97A9 TYR 20 HB3 0.02 -0.09 -0.02 -0.04 2.98 2.86 1p97A9 TYR 20 HD2 0.04 -0.01 -0.24 -0.04 7.15 6.90 1p97A9 TYR 20 HE2 0.05 -0.03 -0.13 -0.04 6.85 6.70 1p97A9 CYS 21 H -0.54 0.25 0.12 -0.55 8.50 7.78 1p97A9 CYS 21 HA 0.20 0.17 0.88 -0.75 4.58 5.07 1p97A9 CYS 21 HB2 -0.12 -0.11 0.11 -0.04 2.97 2.81 1p97A9 CYS 21 HB3 0.01 0.06 -0.04 -0.04 2.97 2.97 1p97A9 ASP 22 H 0.37 0.53 0.25 -0.55 8.40 9.00 1p97A9 ASP 22 HA 0.06 0.11 0.60 -0.75 4.63 4.65 1p97A9 ASP 22 HB2 0.31 0.18 0.30 -0.04 2.71 3.46 1p97A9 ASP 22 HB3 0.65 -0.05 0.15 -0.04 2.70 3.41 1p97A9 ASP 23 H 0.06 0.19 0.24 -0.55 8.40 8.34 1p97A9 ASP 23 HA -0.03 0.12 0.40 -0.75 4.63 4.36 1p97A9 ASP 23 HB2 0.02 0.00 0.14 -0.04 2.71 2.83 1p97A9 ASP 23 HB3 -0.01 0.05 0.10 -0.04 2.70 2.80 1p97A9 ARG 24 H 0.05 0.04 -0.24 -0.55 8.46 7.76 1p97A9 ARG 24 HA -0.04 0.11 0.30 -0.75 4.34 3.96 1p97A9 ARG 24 HB2 0.14 -0.05 0.01 -0.04 1.90 1.96 1p97A9 ARG 24 HB3 0.02 0.05 -0.06 -0.04 1.80 1.77 1p97A9 ARG 24 HG2 0.03 0.04 0.03 -0.04 1.67 1.73 1p97A9 ARG 24 HG3 0.06 -0.09 0.07 -0.04 1.67 1.67 1p97A9 ARG 24 HD2 0.12 0.06 0.13 -0.04 3.22 3.49 1p97A9 ARG 24 HD3 0.09 -0.01 -0.02 -0.04 3.22 3.23 1p97A9 ILE 25 H -0.28 0.39 -0.57 -0.55 8.25 7.24 1p97A9 ILE 25 HA -0.82 0.00 0.26 -0.75 4.18 2.87 1p97A9 ILE 25 HB -1.15 -0.02 0.01 -0.04 1.89 0.70 1p97A9 ILE 25 HG12 -0.24 0.05 -0.18 -0.04 1.49 1.07 1p97A9 ILE 25 HG13 -0.57 -0.05 0.02 -0.04 1.21 0.56 1p97A9 ILE 25 HG23 -0.17 0.18 -0.18 -0.04 0.93 0.73 1p97A9 ILE 25 HD13 -0.08 0.01 -0.15 -0.04 0.88 0.62 1p97A9 THR 26 H -0.15 0.28 -0.27 -0.55 8.28 7.60 1p97A9 THR 26 HA -0.08 0.27 0.19 -0.75 4.39 4.01 1p97A9 THR 26 HB -0.05 0.00 -0.03 -0.04 4.32 4.20 1p97A9 THR 26 HG23 -0.02 -0.02 0.05 -0.04 1.22 1.19 1p97A9 GLU 27 H -0.10 0.28 -0.34 -0.55 8.60 7.89 1p97A9 GLU 27 HA -0.05 0.12 0.51 -0.75 4.29 4.11 1p97A9 GLU 27 HB2 -0.05 0.10 0.09 -0.04 2.09 2.20 1p97A9 GLU 27 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.97 1p97A9 GLU 27 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.26 1p97A9 GLU 27 HG3 -0.04 -0.05 -0.02 -0.04 2.34 2.19 1p97A9 LEU 28 H -0.15 0.18 -0.26 -0.55 8.37 7.59 1p97A9 LEU 28 HA -0.02 0.16 0.48 -0.75 4.35 4.21 1p97A9 LEU 28 HB2 -0.23 -0.08 0.07 -0.04 1.64 1.36 1p97A9 LEU 28 HB3 0.00 0.01 -0.06 -0.04 1.64 1.55 1p97A9 LEU 28 HG -0.11 0.28 -0.09 -0.04 1.64 1.68 1p97A9 LEU 28 HD13 0.05 -0.02 -0.26 -0.04 0.93 0.66 1p97A9 LEU 28 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 1p97A9 ILE 29 H -0.17 0.63 0.22 -0.55 8.25 8.38 1p97A9 ILE 29 HA -0.07 0.18 0.69 -0.75 4.18 4.23 1p97A9 ILE 29 HB -0.06 0.00 0.03 -0.04 1.89 1.82 1p97A9 ILE 29 HG12 -0.12 -0.07 -0.06 -0.04 1.49 1.20 1p97A9 ILE 29 HG13 0.13 0.01 -0.07 -0.04 1.21 1.23 1p97A9 ILE 29 HG23 0.08 -0.03 0.06 -0.04 0.93 1.01 1p97A9 ILE 29 HD13 0.13 0.05 -0.28 -0.04 0.88 0.74 1p97A9 GLY 30 H -0.12 0.23 -0.21 -0.55 8.43 7.77 1p97A9 GLY 30 HA2 -0.11 0.28 0.35 -0.51 4.01 4.02 1p97A9 GLY 30 HA3 -0.18 -0.01 0.52 -0.51 4.01 3.82 1p97A9 TYR 31 H -0.22 0.05 -0.83 -0.55 8.29 6.74 1p97A9 TYR 31 HA -0.20 0.13 0.59 -0.75 4.56 4.34 1p97A9 TYR 31 HB2 -0.33 -0.04 -0.13 -0.04 3.06 2.52 1p97A9 TYR 31 HB3 -0.37 -0.01 -0.04 -0.04 2.98 2.52 1p97A9 TYR 31 HD2 -0.35 -0.03 -0.05 -0.04 7.15 6.69 1p97A9 TYR 31 HE2 -0.33 0.08 -0.16 -0.04 6.85 6.40 1p97A9 HIS 32 H -0.26 0.13 0.11 -0.55 8.41 7.85 1p97A9 HIS 32 HA -0.10 0.27 0.89 -0.75 4.63 4.95 1p97A9 HIS 32 HB2 -0.07 -0.00 0.11 -0.04 3.26 3.26 1p97A9 HIS 32 HB3 -0.06 0.13 -0.03 -0.04 3.20 3.19 1p97A9 HIS 32 HD2 -0.04 0.11 -0.01 -0.04 6.97 6.98 1p97A9 HIS 32 HE1 -0.03 0.09 -0.14 -0.04 7.75 7.62 1p97A9 PRO 33 HA -0.11 0.05 0.35 -0.51 4.44 4.22 1p97A9 PRO 33 HB2 -0.02 -0.01 0.13 -0.04 2.28 2.34 1p97A9 PRO 33 HB3 -0.15 0.10 0.14 -0.04 2.02 2.07 1p97A9 PRO 33 HG2 -0.05 0.03 0.06 -0.04 2.03 2.02 1p97A9 PRO 33 HG3 -0.10 0.24 -0.14 -0.04 2.03 1.99 1p97A9 PRO 33 HD2 0.04 0.11 0.20 -0.04 3.68 3.99 1p97A9 PRO 33 HD3 -0.03 0.17 0.13 -0.04 3.65 3.88 1p97A9 GLU 34 H 0.20 0.13 -0.25 -0.55 8.60 8.14 1p97A9 GLU 34 HA 0.01 0.12 0.19 -0.75 4.29 3.86 1p97A9 GLU 34 HB2 0.31 0.01 -0.06 -0.04 2.09 2.32 1p97A9 GLU 34 HB3 0.08 0.08 0.07 -0.04 1.99 2.18 1p97A9 GLU 34 HG2 0.08 -0.09 0.05 -0.04 2.34 2.34 1p97A9 GLU 34 HG3 0.03 0.05 0.01 -0.04 2.34 2.39 1p97A9 GLU 35 H -0.25 0.19 -0.67 -0.55 8.60 7.33 1p97A9 GLU 35 HA -0.31 0.13 0.55 -0.75 4.29 3.91 1p97A9 GLU 35 HB2 -0.50 0.04 0.22 -0.04 2.09 1.82 1p97A9 GLU 35 HB3 -0.34 0.05 -0.07 -0.04 1.99 1.59 1p97A9 GLU 35 HG2 -1.90 -0.04 0.01 -0.04 2.34 0.37 1p97A9 GLU 35 HG3 -0.34 -0.01 0.07 -0.04 2.34 2.01 1p97A9 LEU 36 H -0.23 0.35 -0.13 -0.55 8.37 7.81 1p97A9 LEU 36 HA -0.26 0.13 0.40 -0.75 4.35 3.87 1p97A9 LEU 36 HB2 -0.36 0.01 -0.07 -0.04 1.64 1.18 1p97A9 LEU 36 HB3 -0.62 -0.01 -0.03 -0.04 1.64 0.94 1p97A9 LEU 36 HG -0.70 0.03 -0.18 -0.04 1.64 0.75 1p97A9 LEU 36 HD13 -0.29 -0.00 -0.23 -0.04 0.93 0.36 1p97A9 LEU 36 HD23 -0.96 -0.00 -0.09 -0.04 0.89 -0.20 1p97A9 LEU 37 H -0.09 0.20 -0.32 -0.55 8.37 7.60 1p97A9 LEU 37 HA 0.03 -0.00 0.09 -0.75 4.35 3.71 1p97A9 LEU 37 HB2 -0.01 0.01 0.09 -0.04 1.64 1.68 1p97A9 LEU 37 HB3 0.01 0.01 0.00 -0.04 1.64 1.62 1p97A9 LEU 37 HG -0.04 0.07 -0.43 -0.04 1.64 1.21 1p97A9 LEU 37 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.84 1p97A9 LEU 37 HD23 -0.01 -0.06 -0.40 -0.04 0.89 0.39 1p97A9 GLY 38 H 0.05 0.72 0.59 -0.55 8.43 9.24 1p97A9 GLY 38 HA2 0.03 -0.10 0.33 -0.51 4.01 3.76 1p97A9 GLY 38 HA3 0.02 0.11 0.63 -0.51 4.01 4.26 1p97A9 ARG 39 H 0.04 0.53 0.13 -0.55 8.46 8.61 1p97A9 ARG 39 HA 0.02 0.16 0.92 -0.75 4.34 4.68 1p97A9 ARG 39 HB2 0.03 -0.07 0.01 -0.04 1.90 1.83 1p97A9 ARG 39 HB3 -0.01 0.09 -0.17 -0.04 1.80 1.67 1p97A9 ARG 39 HG2 -0.02 0.23 0.05 -0.04 1.67 1.90 1p97A9 ARG 39 HG3 0.15 -0.07 -0.45 -0.04 1.67 1.25 1p97A9 ARG 39 HD2 -0.19 0.33 -0.03 -0.04 3.22 3.29 1p97A9 ARG 39 HD3 -0.11 -0.10 -0.15 -0.04 3.22 2.82 1p97A9 SER 40 H 0.03 0.17 0.10 -0.55 8.46 8.21 1p97A9 SER 40 HA -0.00 -0.03 0.54 -0.75 4.49 4.24 1p97A9 SER 40 HB2 -0.00 0.06 0.10 -0.04 3.95 4.07 1p97A9 SER 40 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 1p97A9 ALA 41 H -0.09 0.23 0.50 -0.55 8.40 8.49 1p97A9 ALA 41 HA -0.75 0.07 0.52 -0.75 4.34 3.43 1p97A9 ALA 41 HB3 -0.82 0.11 0.26 -0.04 1.41 0.92 1p97A9 TYR 42 H -0.02 0.12 -0.24 -0.55 8.29 7.60 1p97A9 TYR 42 HA -0.10 0.09 0.23 -0.75 4.56 4.02 1p97A9 TYR 42 HB2 -0.10 -0.03 0.02 -0.04 3.06 2.90 1p97A9 TYR 42 HB3 -0.05 0.05 0.03 -0.04 2.98 2.96 1p97A9 TYR 42 HD2 -0.09 -0.01 0.03 -0.04 7.15 7.03 1p97A9 TYR 42 HE2 -0.08 0.04 -0.01 -0.04 6.85 6.76 1p97A9 GLU 43 H -0.21 0.43 -0.82 -0.55 8.60 7.46 1p97A9 GLU 43 HA 0.05 0.07 0.55 -0.75 4.29 4.21 1p97A9 GLU 43 HB2 0.23 0.11 0.04 -0.04 2.09 2.43 1p97A9 GLU 43 HB3 0.15 -0.02 0.07 -0.04 1.99 2.15 1p97A9 GLU 43 HG2 0.05 -0.02 0.02 -0.04 2.34 2.34 1p97A9 GLU 43 HG3 0.03 -0.01 0.03 -0.04 2.34 2.36 1p97A9 PHE 44 H -0.46 0.33 -0.01 -0.55 8.34 7.65 1p97A9 PHE 44 HA 0.01 0.12 0.63 -0.75 4.62 4.62 1p97A9 PHE 44 HB2 -0.01 -0.04 0.08 -0.04 3.15 3.13 1p97A9 PHE 44 HB3 -0.04 0.10 -0.24 -0.04 3.06 2.83 1p97A9 PHE 44 HD2 -0.08 -0.06 -0.21 -0.04 7.28 6.89 1p97A9 PHE 44 HE2 -0.16 -0.02 -0.11 -0.04 7.38 7.04 1p97A9 PHE 44 HZ -0.38 0.01 -0.07 -0.04 7.32 6.83 1p97A9 TYR 45 H -0.44 0.28 0.13 -0.55 8.29 7.72 1p97A9 TYR 45 HA -0.69 0.02 0.42 -0.75 4.56 3.55 1p97A9 TYR 45 HB2 -0.65 0.02 -0.60 -0.04 3.06 1.79 1p97A9 TYR 45 HB3 -0.65 0.01 0.09 -0.04 2.98 2.40 1p97A9 TYR 45 HD2 -0.55 0.00 -0.03 -0.04 7.15 6.53 1p97A9 TYR 45 HE2 -0.14 -0.00 -0.08 -0.04 6.85 6.59 1p97A9 HIS 46 H -0.19 0.63 0.29 -0.55 8.41 8.59 1p97A9 HIS 46 HA 0.01 0.20 0.51 -0.75 4.63 4.60 1p97A9 HIS 46 HB2 -0.25 0.01 -0.28 -0.04 3.26 2.70 1p97A9 HIS 46 HB3 -0.19 -0.14 -0.06 -0.04 3.20 2.77 1p97A9 HIS 46 HD2 -0.03 0.08 -0.71 -0.04 6.97 6.27 1p97A9 HIS 46 HE1 -2.08 0.00 -0.13 -0.04 7.75 5.50 1p97A9 ALA 47 H 0.13 0.16 0.09 -0.55 8.40 8.24 1p97A9 ALA 47 HA 0.06 0.20 0.33 -0.75 4.34 4.18 1p97A9 ALA 47 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 1p97A9 LEU 48 H -0.14 0.12 0.10 -0.55 8.37 7.91 1p97A9 LEU 48 HA -0.03 0.25 0.78 -0.75 4.35 4.60 1p97A9 LEU 48 HB2 -0.04 0.04 0.12 -0.04 1.64 1.71 1p97A9 LEU 48 HB3 -0.07 0.06 0.07 -0.04 1.64 1.66 1p97A9 LEU 48 HG -0.14 -0.02 -0.11 -0.04 1.64 1.34 1p97A9 LEU 48 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.84 1p97A9 LEU 48 HD23 -0.29 -0.03 0.08 -0.04 0.89 0.61 1p97A9 ASP 49 H -0.08 0.06 -0.26 -0.55 8.40 7.58 1p97A9 ASP 49 HA -0.08 0.19 0.63 -0.75 4.63 4.62 1p97A9 ASP 49 HB2 -0.16 0.09 0.11 -0.04 2.71 2.71 1p97A9 ASP 49 HB3 -0.19 0.05 0.21 -0.04 2.70 2.73 1p97A9 SER 50 H -0.02 0.20 -0.64 -0.55 8.46 7.44 1p97A9 SER 50 HA -0.06 0.16 0.54 -0.75 4.49 4.38 1p97A9 SER 50 HB2 -0.02 0.70 0.23 -0.04 3.95 4.82 1p97A9 SER 50 HB3 0.02 -0.10 0.07 -0.04 3.93 3.88 1p97A9 GLU 51 H -0.01 0.24 -0.17 -0.55 8.60 8.12 1p97A9 GLU 51 HA 0.05 0.08 0.27 -0.75 4.29 3.93 1p97A9 GLU 51 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 1p97A9 GLU 51 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 1p97A9 GLU 51 HG2 0.02 0.04 0.07 -0.04 2.34 2.43 1p97A9 GLU 51 HG3 0.02 0.04 0.05 -0.04 2.34 2.40 1p97A9 ASN 52 H -0.04 0.15 -0.43 -0.55 8.53 7.66 1p97A9 ASN 52 HA -0.01 0.07 0.42 -0.75 4.76 4.48 1p97A9 ASN 52 HB2 -0.09 0.17 0.08 -0.04 2.88 3.00 1p97A9 ASN 52 HB3 -0.02 0.00 0.06 -0.04 2.79 2.79 1p97A9 ASN 52 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1p97A9 ASN 52 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1p97A9 MET 53 H -0.15 0.41 -0.21 -0.55 8.47 7.97 1p97A9 MET 53 HA -0.11 0.02 0.57 -0.75 4.52 4.24 1p97A9 MET 53 HB2 -0.32 0.20 0.14 -0.04 2.15 2.12 1p97A9 MET 53 HB3 -0.28 -0.05 0.04 -0.04 2.03 1.70 1p97A9 MET 53 HG2 -0.64 0.07 0.02 -0.04 2.63 2.04 1p97A9 MET 53 HG3 -1.25 0.00 -0.05 -0.04 2.56 1.21 1p97A9 MET 53 HE3 -0.20 -0.01 -0.05 -0.04 2.10 1.80 1p97A9 THR 54 H -0.01 0.58 -0.12 -0.55 8.28 8.19 1p97A9 THR 54 HA 0.20 0.07 0.62 -0.75 4.39 4.52 1p97A9 THR 54 HB 0.09 0.12 0.13 -0.04 4.32 4.62 1p97A9 THR 54 HG23 0.16 -0.01 -0.05 -0.04 1.22 1.29 1p97A9 LYS 55 H 0.03 0.63 -0.12 -0.55 8.42 8.41 1p97A9 LYS 55 HA 0.03 0.05 0.51 -0.75 4.32 4.15 1p97A9 LYS 55 HB2 0.01 0.23 0.17 -0.04 1.87 2.24 1p97A9 LYS 55 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 1p97A9 LYS 55 HG2 0.02 0.44 0.16 -0.04 1.46 2.04 1p97A9 LYS 55 HG3 0.01 -0.06 0.03 -0.04 1.46 1.40 1p97A9 LYS 55 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1p97A9 LYS 55 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1p97A9 LYS 55 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1p97A9 LYS 55 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1p97A9 SER 56 H 0.01 0.40 -0.23 -0.55 8.46 8.10 1p97A9 SER 56 HA 0.02 0.02 0.41 -0.75 4.49 4.19 1p97A9 SER 56 HB2 -0.01 0.05 0.15 -0.04 3.95 4.10 1p97A9 SER 56 HB3 -0.01 0.22 0.17 -0.04 3.93 4.27 1p97A9 HIS 57 H 0.13 0.53 -0.33 -0.55 8.41 8.20 1p97A9 HIS 57 HA -0.02 -0.02 0.38 -0.75 4.63 4.22 1p97A9 HIS 57 HB2 0.04 0.04 0.12 -0.04 3.26 3.43 1p97A9 HIS 57 HB3 0.06 0.15 0.14 -0.04 3.20 3.50 1p97A9 HIS 57 HD2 -0.04 -0.10 -0.03 -0.04 6.97 6.76 1p97A9 HIS 57 HE1 -0.01 -0.06 -0.02 -0.04 7.75 7.62 1p97A9 GLN 58 H 0.05 0.50 -0.27 -0.55 8.47 8.20 1p97A9 GLN 58 HA -0.11 0.05 0.45 -0.75 4.36 3.99 1p97A9 GLN 58 HB2 0.00 0.12 0.12 -0.04 2.15 2.35 1p97A9 GLN 58 HB3 -0.02 -0.05 0.06 -0.04 2.02 1.96 1p97A9 GLN 58 HG2 -0.04 -0.05 0.00 -0.04 2.40 2.27 1p97A9 GLN 58 HG3 0.03 0.40 0.10 -0.04 2.39 2.87 1p97A9 GLN 58 HE21 0.04 0.01 -0.16 -0.04 6.97 6.82 1p97A9 GLN 58 HE22 0.02 -0.04 -0.06 -0.04 7.69 7.57 1p97A9 ASN 59 H 0.02 0.29 -0.45 -0.55 8.53 7.84 1p97A9 ASN 59 HA 0.01 0.11 0.50 -0.75 4.76 4.63 1p97A9 ASN 59 HB2 0.01 0.02 0.04 -0.04 2.88 2.92 1p97A9 ASN 59 HB3 0.02 0.00 0.19 -0.04 2.79 2.96 1p97A9 ASN 59 HD21 0.03 -0.01 -0.15 -0.04 7.03 6.85 1p97A9 ASN 59 HD22 0.02 0.05 -0.01 -0.04 7.74 7.76 1p97A9 LEU 60 H 0.03 0.85 0.05 -0.55 8.37 8.76 1p97A9 LEU 60 HA 0.04 -0.00 0.18 -0.75 4.35 3.82 1p97A9 LEU 60 HB2 0.03 -0.02 -0.03 -0.04 1.64 1.58 1p97A9 LEU 60 HB3 0.05 0.13 0.01 -0.04 1.64 1.79 1p97A9 LEU 60 HG 0.01 0.03 -0.27 -0.04 1.64 1.37 1p97A9 LEU 60 HD13 0.02 -0.07 -0.37 -0.04 0.93 0.47 1p97A9 LEU 60 HD23 -0.01 -0.01 -0.25 -0.04 0.89 0.58 1p97A9 CYS 61 H 0.01 0.27 -0.66 -0.55 8.50 7.57 1p97A9 CYS 61 HA 0.06 -0.01 0.28 -0.75 4.58 4.15 1p97A9 CYS 61 HB2 -0.15 0.29 0.13 -0.04 2.97 3.20 1p97A9 CYS 61 HB3 -0.05 0.10 -0.04 -0.04 2.97 2.94 1p97A9 THR 62 H 0.05 0.26 -0.48 -0.55 8.28 7.55 1p97A9 THR 62 HA 0.06 0.17 0.72 -0.75 4.39 4.58 1p97A9 THR 62 HB 0.00 0.03 0.00 -0.04 4.32 4.32 1p97A9 THR 62 HG23 -0.03 -0.01 0.12 -0.04 1.22 1.26 1p97A9 LYS 63 H 0.06 0.09 0.06 -0.55 8.42 8.07 1p97A9 LYS 63 HA 0.03 0.21 1.01 -0.75 4.32 4.81 1p97A9 LYS 63 HB2 0.04 -0.00 0.04 -0.04 1.87 1.91 1p97A9 LYS 63 HB3 0.03 0.07 0.15 -0.04 1.79 2.01 1p97A9 LYS 63 HG2 0.02 0.05 -0.01 -0.04 1.46 1.48 1p97A9 LYS 63 HG3 0.02 -0.08 0.02 -0.04 1.46 1.38 1p97A9 LYS 63 HD2 0.02 -0.03 0.10 -0.04 1.69 1.73 1p97A9 LYS 63 HD3 0.01 0.08 0.13 -0.04 1.68 1.86 1p97A9 LYS 63 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1p97A9 LYS 63 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1p97A9 GLY 64 H 0.15 0.26 0.02 -0.55 8.43 8.31 1p97A9 GLY 64 HA2 0.29 0.07 0.40 -0.51 4.01 4.25 1p97A9 GLY 64 HA3 0.18 0.13 0.50 -0.51 4.01 4.32 1p97A9 GLN 65 H 0.06 0.13 -0.65 -0.55 8.47 7.46 1p97A9 GLN 65 HA 0.03 0.11 0.67 -0.75 4.36 4.42 1p97A9 GLN 65 HB2 0.04 0.10 -0.21 -0.04 2.15 2.04 1p97A9 GLN 65 HB3 0.04 0.00 -0.09 -0.04 2.02 1.93 1p97A9 GLN 65 HG2 0.03 -0.05 -0.09 -0.04 2.40 2.26 1p97A9 GLN 65 HG3 0.03 0.12 0.19 -0.04 2.39 2.69 1p97A9 GLN 65 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 1p97A9 GLN 65 HE22 0.03 -0.04 -0.02 -0.04 7.69 7.61 1p97A9 VAL 66 H 0.03 0.85 0.30 -0.55 8.24 8.88 1p97A9 VAL 66 HA 0.03 0.13 0.70 -0.75 4.13 4.24 1p97A9 VAL 66 HB 0.03 0.07 -0.26 -0.04 2.12 1.91 1p97A9 VAL 66 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.80 1p97A9 VAL 66 HG23 0.03 -0.01 -0.08 -0.04 0.95 0.85 1p97A9 VAL 67 H 0.03 0.20 0.08 -0.55 8.24 8.00 1p97A9 VAL 67 HA 0.06 0.21 1.15 -0.75 4.13 4.79 1p97A9 VAL 67 HB 0.02 -0.02 0.23 -0.04 2.12 2.30 1p97A9 VAL 67 HG13 0.01 0.03 0.02 -0.04 0.97 0.98 1p97A9 VAL 67 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.83 1p97A9 SER 68 H 0.08 0.48 0.16 -0.55 8.46 8.63 1p97A9 SER 68 HA 0.05 0.09 0.55 -0.75 4.49 4.43 1p97A9 SER 68 HB2 0.07 -0.02 0.11 -0.04 3.95 4.07 1p97A9 SER 68 HB3 0.19 -0.15 0.14 -0.04 3.93 4.07 1p97A9 GLY 69 H 0.09 0.14 0.17 -0.55 8.43 8.29 1p97A9 GLY 69 HA2 0.01 0.22 0.89 -0.51 4.01 4.61 1p97A9 GLY 69 HA3 0.04 0.05 0.32 -0.51 4.01 3.91 1p97A9 GLN 70 H 0.01 0.11 0.09 -0.55 8.47 8.13 1p97A9 GLN 70 HA -0.22 0.43 0.27 -0.75 4.36 4.09 1p97A9 GLN 70 HB2 0.36 -0.04 -0.05 -0.04 2.15 2.38 1p97A9 GLN 70 HB3 0.04 0.02 0.02 -0.04 2.02 2.06 1p97A9 GLN 70 HG2 0.03 -0.05 0.11 -0.04 2.40 2.45 1p97A9 GLN 70 HG3 0.21 -0.00 0.02 -0.04 2.39 2.57 1p97A9 GLN 70 HE21 -0.41 0.02 -0.01 -0.04 6.97 6.52 1p97A9 GLN 70 HE22 -0.55 -0.02 -0.02 -0.04 7.69 7.07 1p97A9 TYR 71 H -0.81 0.67 0.50 -0.55 8.29 8.10 1p97A9 TYR 71 HA -0.26 0.13 0.81 -0.75 4.56 4.48 1p97A9 TYR 71 HB2 -0.63 -0.05 0.03 -0.04 3.06 2.37 1p97A9 TYR 71 HB3 -0.31 0.05 0.04 -0.04 2.98 2.72 1p97A9 TYR 71 HD2 -0.14 0.01 -0.24 -0.04 7.15 6.73 1p97A9 TYR 71 HE2 0.09 -0.11 -0.18 -0.04 6.85 6.62 1p97A9 ARG 72 H -0.45 0.08 0.13 -0.55 8.46 7.67 1p97A9 ARG 72 HA -0.56 0.29 0.72 -0.75 4.34 4.04 1p97A9 ARG 72 HB2 -0.41 -0.18 0.19 -0.04 1.90 1.45 1p97A9 ARG 72 HB3 -0.32 0.06 -0.03 -0.04 1.80 1.47 1p97A9 ARG 72 HG2 -1.23 0.08 -0.14 -0.04 1.67 0.34 1p97A9 ARG 72 HG3 -1.56 -0.03 -0.07 -0.04 1.67 -0.02 1p97A9 ARG 72 HD2 -0.46 -0.12 0.01 -0.04 3.22 2.61 1p97A9 ARG 72 HD3 -0.57 0.04 -0.04 -0.04 3.22 2.61 1p97A9 MET 73 H 0.12 0.84 0.40 -0.55 8.47 9.28 1p97A9 MET 73 HA 0.26 0.09 1.03 -0.75 4.52 5.14 1p97A9 MET 73 HB2 0.50 -0.03 -0.03 -0.04 2.15 2.55 1p97A9 MET 73 HB3 0.26 -0.00 0.03 -0.04 2.03 2.28 1p97A9 MET 73 HG2 0.30 -0.02 -0.11 -0.04 2.63 2.76 1p97A9 MET 73 HG3 0.23 0.12 0.04 -0.04 2.56 2.90 1p97A9 MET 73 HE3 0.65 0.01 -0.07 -0.04 2.10 2.64 1p97A9 LEU 74 H 0.15 0.24 0.30 -0.55 8.37 8.52 1p97A9 LEU 74 HA -0.26 0.38 0.72 -0.75 4.35 4.43 1p97A9 LEU 74 HB2 0.10 -0.09 0.23 -0.04 1.64 1.84 1p97A9 LEU 74 HB3 0.19 -0.02 0.22 -0.04 1.64 1.98 1p97A9 LEU 74 HG -0.21 0.14 0.04 -0.04 1.64 1.57 1p97A9 LEU 74 HD13 -0.27 -0.01 0.02 -0.04 0.93 0.63 1p97A9 LEU 74 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.89 1p97A9 ALA 75 H -0.29 0.61 0.15 -0.55 8.40 8.33 1p97A9 ALA 75 HA -0.16 0.22 0.84 -0.75 4.34 4.48 1p97A9 ALA 75 HB3 -0.47 -0.02 0.01 -0.04 1.41 0.89 1p97A9 LYS 76 H -0.51 0.79 0.29 -0.55 8.42 8.44 1p97A9 LYS 76 HA -1.12 0.05 0.30 -0.75 4.32 2.80 1p97A9 LYS 76 HB2 -0.79 0.08 0.17 -0.04 1.87 1.29 1p97A9 LYS 76 HB3 -0.12 -0.03 0.03 -0.04 1.79 1.63 1p97A9 LYS 76 HG2 -0.27 -0.01 -0.08 -0.04 1.46 1.07 1p97A9 LYS 76 HG3 -0.87 -0.03 -0.02 -0.04 1.46 0.50 1p97A9 LYS 76 HD2 -0.18 -0.04 -0.05 -0.04 1.69 1.37 1p97A9 LYS 76 HD3 -0.32 0.22 -0.26 -0.04 1.68 1.28 1p97A9 LYS 76 HE2 -0.07 -0.03 -0.03 -0.04 2.99 2.82 1p97A9 LYS 76 HE3 -0.10 -0.03 -0.08 -0.04 2.99 2.74 1p97A9 HIS 77 H -0.73 -0.02 -0.74 -0.55 8.41 6.38 1p97A9 HIS 77 HA -0.11 0.25 0.68 -0.75 4.63 4.69 1p97A9 HIS 77 HB2 -0.08 0.02 0.14 -0.04 3.26 3.31 1p97A9 HIS 77 HB3 -0.10 0.05 -0.02 -0.04 3.20 3.08 1p97A9 HIS 77 HD2 -0.07 0.02 -0.06 -0.04 6.97 6.82 1p97A9 HIS 77 HE1 -0.11 0.08 -0.11 -0.04 7.75 7.56 1p97A9 GLY 78 H -0.18 0.46 -0.29 -0.55 8.43 7.87 1p97A9 GLY 78 HA2 -0.20 0.05 0.34 -0.51 4.01 3.69 1p97A9 GLY 78 HA3 -0.11 0.06 0.48 -0.51 4.01 3.93 1p97A9 GLY 79 H -0.42 -0.06 -0.37 -0.55 8.43 7.04 1p97A9 GLY 79 HA2 -0.20 0.19 0.59 -0.51 4.01 4.07 1p97A9 GLY 79 HA3 -0.27 -0.01 0.24 -0.51 4.01 3.46 1p97A9 TYR 80 H 0.01 0.25 0.21 -0.55 8.29 8.20 1p97A9 TYR 80 HA -0.04 0.40 0.96 -0.75 4.56 5.12 1p97A9 TYR 80 HB2 -0.03 0.34 0.22 -0.04 3.06 3.56 1p97A9 TYR 80 HB3 -0.16 -0.12 -0.02 -0.04 2.98 2.64 1p97A9 TYR 80 HD2 -0.03 -0.02 -0.18 -0.04 7.15 6.88 1p97A9 TYR 80 HE2 -0.00 -0.06 0.00 -0.04 6.85 6.74 1p97A9 VAL 81 H 0.09 0.58 0.32 -0.55 8.24 8.68 1p97A9 VAL 81 HA 0.16 0.26 0.86 -0.75 4.13 4.65 1p97A9 VAL 81 HB 0.13 0.09 -0.07 -0.04 2.12 2.23 1p97A9 VAL 81 HG13 0.08 0.00 -0.18 -0.04 0.97 0.84 1p97A9 VAL 81 HG23 0.09 -0.01 -0.08 -0.04 0.95 0.91 1p97A9 TRP 82 H 0.37 0.35 0.06 -0.55 7.97 8.20 1p97A9 TRP 82 HA 0.00 0.53 0.91 -0.75 4.62 5.31 1p97A9 TRP 82 HB2 -0.00 -0.10 0.22 -0.04 3.23 3.31 1p97A9 TRP 82 HB3 -0.06 -0.01 0.01 -0.04 3.23 3.13 1p97A9 TRP 82 HD1 0.04 0.17 -0.07 -0.04 7.22 7.31 1p97A9 TRP 82 HE1 0.02 -0.01 -0.10 -0.04 10.20 10.07 1p97A9 TRP 82 HE3 -0.07 -0.10 -0.53 -0.04 7.59 6.84 1p97A9 TRP 82 HZ2 -0.02 -0.01 -0.08 -0.04 7.44 7.30 1p97A9 TRP 82 HZ3 -0.03 0.26 -0.05 -0.04 7.13 7.26 1p97A9 TRP 82 HH2 -0.02 -0.00 -0.05 -0.04 7.19 7.07 1p97A9 LEU 83 H -0.24 0.60 0.46 -0.55 8.37 8.65 1p97A9 LEU 83 HA 0.01 0.45 1.15 -0.75 4.35 5.20 1p97A9 LEU 83 HB2 0.14 -0.03 -0.09 -0.04 1.64 1.62 1p97A9 LEU 83 HB3 0.12 -0.04 -0.18 -0.04 1.64 1.51 1p97A9 LEU 83 HG 0.16 0.04 -0.32 -0.04 1.64 1.49 1p97A9 LEU 83 HD13 0.22 0.00 -0.32 -0.04 0.93 0.79 1p97A9 LEU 83 HD23 0.33 -0.01 -0.25 -0.04 0.89 0.91 1p97A9 GLU 84 H 0.04 0.41 0.26 -0.55 8.60 8.77 1p97A9 GLU 84 HA -0.23 0.22 0.59 -0.75 4.29 4.12 1p97A9 GLU 84 HB2 0.03 0.04 -0.03 -0.04 2.09 2.09 1p97A9 GLU 84 HB3 0.15 0.01 -0.11 -0.04 1.99 2.01 1p97A9 GLU 84 HG2 0.02 0.31 -0.21 -0.04 2.34 2.42 1p97A9 GLU 84 HG3 -0.04 -0.23 -0.33 -0.04 2.34 1.70 1p97A9 THR 85 H 0.25 0.18 -0.10 -0.55 8.28 8.07 1p97A9 THR 85 HA 0.22 0.32 0.87 -0.75 4.39 5.05 1p97A9 THR 85 HB 0.19 -0.07 0.09 -0.04 4.32 4.49 1p97A9 THR 85 HG23 0.08 -0.01 -0.31 -0.04 1.22 0.93 1p97A9 GLN 86 H 0.21 0.62 0.23 -0.55 8.47 8.98 1p97A9 GLN 86 HA 0.12 0.19 1.07 -0.75 4.36 4.98 1p97A9 GLN 86 HB2 0.37 0.03 0.14 -0.04 2.15 2.65 1p97A9 GLN 86 HB3 0.16 -0.11 0.29 -0.04 2.02 2.32 1p97A9 GLN 86 HG2 0.08 0.07 -0.15 -0.04 2.40 2.35 1p97A9 GLN 86 HG3 0.11 0.03 0.07 -0.04 2.39 2.56 1p97A9 GLN 86 HE21 0.05 -0.00 -0.07 -0.04 6.97 6.90 1p97A9 GLN 86 HE22 0.06 -0.01 -0.03 -0.04 7.69 7.66 1p97A9 GLY 87 H 0.06 0.77 0.30 -0.55 8.43 9.02 1p97A9 GLY 87 HA2 0.03 0.32 0.88 -0.51 4.01 4.72 1p97A9 GLY 87 HA3 0.03 -0.07 0.23 -0.51 4.01 3.70 1p97A9 THR 88 H -0.00 0.39 0.26 -0.55 8.28 8.37 1p97A9 THR 88 HA 0.01 0.14 0.62 -0.75 4.39 4.40 1p97A9 THR 88 HB -0.01 -0.09 0.10 -0.04 4.32 4.28 1p97A9 THR 88 HG23 0.01 0.05 -0.02 -0.04 1.22 1.21 1p97A9 VAL 89 H -0.03 0.31 -0.10 -0.55 8.24 7.87 1p97A9 VAL 89 HA -0.17 0.09 1.14 -0.75 4.13 4.44 1p97A9 VAL 89 HB -0.18 0.04 0.12 -0.04 2.12 2.05 1p97A9 VAL 89 HG13 -0.87 0.02 -0.21 -0.04 0.97 -0.13 1p97A9 VAL 89 HG23 -0.07 -0.04 -0.20 -0.04 0.95 0.61 1p97A9 ILE 90 H -0.19 0.36 0.23 -0.55 8.25 8.10 1p97A9 ILE 90 HA -0.11 0.14 0.77 -0.75 4.18 4.23 1p97A9 ILE 90 HB -0.07 0.01 0.02 -0.04 1.89 1.81 1p97A9 ILE 90 HG12 -0.02 0.03 -0.10 -0.04 1.49 1.35 1p97A9 ILE 90 HG13 -0.02 0.04 0.06 -0.04 1.21 1.26 1p97A9 ILE 90 HG23 -0.08 -0.02 -0.01 -0.04 0.93 0.78 1p97A9 ILE 90 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1p97A9 TYR 91 H 0.06 0.24 0.21 -0.55 8.29 8.25 1p97A9 TYR 91 HA 0.00 0.06 1.07 -0.75 4.56 4.94 1p97A9 TYR 91 HB2 0.00 -0.00 0.01 -0.04 3.06 3.02 1p97A9 TYR 91 HB3 0.00 0.02 -0.01 -0.04 2.98 2.95 1p97A9 TYR 91 HD2 0.00 -0.01 -0.33 -0.04 7.15 6.77 1p97A9 TYR 91 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.81 1p97A9 ASN 92 H 0.11 0.31 0.18 -0.55 8.53 8.59 1p97A9 ASN 92 HA 0.04 0.14 0.61 -0.75 4.76 4.81 1p97A9 ASN 92 HB2 0.06 0.12 0.17 -0.04 2.88 3.19 1p97A9 ASN 92 HB3 0.05 -0.38 0.14 -0.04 2.79 2.55 1p97A9 ASN 92 HD21 0.02 -0.28 -0.08 -0.04 7.03 6.65 1p97A9 ASN 92 HD22 0.02 0.13 -0.03 -0.04 7.74 7.82 1p97A9 PRO 93 HA 0.03 0.19 0.60 -0.51 4.44 4.75 1p97A9 PRO 93 HB2 0.01 0.05 0.02 -0.04 2.28 2.33 1p97A9 PRO 93 HB3 0.02 0.08 0.14 -0.04 2.02 2.22 1p97A9 PRO 93 HG2 0.02 0.00 0.12 -0.04 2.03 2.13 1p97A9 PRO 93 HG3 0.02 0.08 0.12 -0.04 2.03 2.20 1p97A9 PRO 93 HD2 0.03 0.03 0.30 -0.04 3.68 3.99 1p97A9 PRO 93 HD3 0.03 0.29 0.29 -0.04 3.65 4.23 1p97A9 ARG 94 H 0.02 0.11 -0.04 -0.55 8.46 7.99 1p97A9 ARG 94 HA 0.01 0.22 0.58 -0.75 4.34 4.39 1p97A9 ARG 94 HB2 0.01 -0.03 0.05 -0.04 1.90 1.88 1p97A9 ARG 94 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 1p97A9 ARG 94 HG2 0.01 -0.07 -0.02 -0.04 1.67 1.54 1p97A9 ARG 94 HG3 0.01 0.02 0.02 -0.04 1.67 1.67 1p97A9 ARG 94 HD2 0.01 0.07 -0.08 -0.04 3.22 3.18 1p97A9 ARG 94 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1p97A9 ASN 95 H 0.02 -0.04 -0.64 -0.55 8.53 7.32 1p97A9 ASN 95 HA 0.01 0.24 0.79 -0.75 4.76 5.05 1p97A9 ASN 95 HB2 0.03 -0.13 -0.05 -0.04 2.88 2.68 1p97A9 ASN 95 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.72 1p97A9 ASN 95 HD21 0.02 -0.06 -0.07 -0.04 7.03 6.87 1p97A9 ASN 95 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1p97A9 LEU 96 H 0.04 0.12 0.01 -0.55 8.37 7.99 1p97A9 LEU 96 HA 0.07 0.11 0.35 -0.75 4.35 4.12 1p97A9 LEU 96 HB2 -0.04 0.12 -0.22 -0.04 1.64 1.46 1p97A9 LEU 96 HB3 -0.13 -0.01 0.23 -0.04 1.64 1.68 1p97A9 LEU 96 HG -0.08 -0.02 -0.02 -0.04 1.64 1.48 1p97A9 LEU 96 HD13 -0.06 0.05 0.03 -0.04 0.93 0.90 1p97A9 LEU 96 HD23 -0.01 -0.04 -0.17 -0.04 0.89 0.63 1p97A9 GLN 97 H 0.07 -0.13 -0.40 -0.55 8.47 7.46 1p97A9 GLN 97 HA 0.08 0.26 0.80 -0.75 4.36 4.74 1p97A9 GLN 97 HB2 0.05 0.07 -0.04 -0.04 2.15 2.20 1p97A9 GLN 97 HB3 0.04 0.06 0.04 -0.04 2.02 2.12 1p97A9 GLN 97 HG2 0.03 0.04 -0.06 -0.04 2.40 2.37 1p97A9 GLN 97 HG3 0.06 -0.21 -0.00 -0.04 2.39 2.20 1p97A9 GLN 97 HE21 0.04 -0.12 -0.21 -0.04 6.97 6.64 1p97A9 GLN 97 HE22 0.02 0.03 -0.08 -0.04 7.69 7.62 1p97A9 PRO 98 HA 0.01 0.12 0.48 -0.51 4.44 4.53 1p97A9 PRO 98 HB2 0.02 -0.09 0.05 -0.04 2.28 2.22 1p97A9 PRO 98 HB3 0.12 0.14 0.10 -0.04 2.02 2.34 1p97A9 PRO 98 HG2 0.05 -0.05 0.15 -0.04 2.03 2.14 1p97A9 PRO 98 HG3 0.07 0.09 0.10 -0.04 2.03 2.25 1p97A9 PRO 98 HD2 0.07 0.05 0.19 -0.04 3.68 3.94 1p97A9 PRO 98 HD3 0.12 0.23 0.20 -0.04 3.65 4.16 1p97A9 GLN 99 H -0.09 0.46 0.48 -0.55 8.47 8.77 1p97A9 GLN 99 HA -0.00 0.02 0.45 -0.75 4.36 4.08 1p97A9 GLN 99 HB2 -0.06 0.12 0.13 -0.04 2.15 2.30 1p97A9 GLN 99 HB3 -0.02 -0.06 -0.00 -0.04 2.02 1.90 1p97A9 GLN 99 HG2 0.01 0.02 0.05 -0.04 2.40 2.44 1p97A9 GLN 99 HG3 0.00 0.02 -0.35 -0.04 2.39 2.02 1p97A9 GLN 99 HE21 0.01 0.04 -0.04 -0.04 6.97 6.94 1p97A9 GLN 99 HE22 0.02 -0.00 -0.00 -0.04 7.69 7.66 1p97A9 CYS 100 H -0.13 0.49 0.21 -0.55 8.50 8.52 1p97A9 CYS 100 HA -0.03 -0.01 0.92 -0.75 4.58 4.70 1p97A9 CYS 100 HB2 -0.05 -0.08 -0.24 -0.04 2.97 2.57 1p97A9 CYS 100 HB3 -0.04 0.01 -0.04 -0.04 2.97 2.85 1p97A9 ILE 101 H -0.01 0.68 0.24 -0.55 8.25 8.61 1p97A9 ILE 101 HA -0.08 0.25 1.02 -0.75 4.18 4.62 1p97A9 ILE 101 HB -0.01 -0.20 0.00 -0.04 1.89 1.64 1p97A9 ILE 101 HG12 -0.16 0.07 -0.21 -0.04 1.49 1.15 1p97A9 ILE 101 HG13 -0.07 0.12 -0.24 -0.04 1.21 0.98 1p97A9 ILE 101 HG23 -0.11 0.02 -0.32 -0.04 0.93 0.48 1p97A9 ILE 101 HD13 -0.03 -0.05 -0.50 -0.04 0.88 0.26 1p97A9 MET 102 H -0.04 0.82 0.35 -0.55 8.47 9.05 1p97A9 MET 102 HA -0.01 0.23 1.14 -0.75 4.52 5.13 1p97A9 MET 102 HB2 -0.02 0.08 0.25 -0.04 2.15 2.41 1p97A9 MET 102 HB3 -0.02 -0.00 0.06 -0.04 2.03 2.02 1p97A9 MET 102 HG2 -0.05 0.01 -0.02 -0.04 2.63 2.53 1p97A9 MET 102 HG3 -0.05 -0.08 -0.15 -0.04 2.56 2.24 1p97A9 MET 102 HE3 -0.03 -0.00 -0.04 -0.04 2.10 1.99 1p97A9 CYS 103 H 0.01 0.67 0.20 -0.55 8.50 8.83 1p97A9 CYS 103 HA 0.02 0.28 0.95 -0.75 4.58 5.07 1p97A9 CYS 103 HB2 0.04 -0.06 -0.03 -0.04 2.97 2.89 1p97A9 CYS 103 HB3 0.07 0.02 -0.17 -0.04 2.97 2.86 1p97A9 VAL 104 H 0.01 0.67 0.23 -0.55 8.24 8.60 1p97A9 VAL 104 HA -0.17 0.11 0.95 -0.75 4.13 4.27 1p97A9 VAL 104 HB -0.02 -0.05 0.25 -0.04 2.12 2.26 1p97A9 VAL 104 HG13 -0.45 -0.00 -0.17 -0.04 0.97 0.31 1p97A9 VAL 104 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.88 1p97A9 ASN 105 H -0.30 0.50 0.15 -0.55 8.53 8.34 1p97A9 ASN 105 HA 0.08 0.34 0.73 -0.75 4.76 5.14 1p97A9 ASN 105 HB2 -0.37 0.04 0.19 -0.04 2.88 2.70 1p97A9 ASN 105 HB3 0.23 -0.02 -0.07 -0.04 2.79 2.89 1p97A9 ASN 105 HD21 0.32 -0.02 -0.20 -0.04 7.03 7.09 1p97A9 ASN 105 HD22 0.42 0.00 -0.21 -0.04 7.74 7.91 1p97A9 TYR 106 H 0.17 0.70 0.32 -0.55 8.29 8.94 1p97A9 TYR 106 HA 0.08 0.18 0.72 -0.75 4.56 4.78 1p97A9 TYR 106 HB2 0.01 -0.14 0.21 -0.04 3.06 3.11 1p97A9 TYR 106 HB3 0.03 0.10 -0.06 -0.04 2.98 3.01 1p97A9 TYR 106 HD2 0.03 0.11 -0.09 -0.04 7.15 7.16 1p97A9 TYR 106 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.79 1p97A9 VAL 107 H 0.16 0.81 0.30 -0.55 8.24 8.96 1p97A9 VAL 107 HA 0.15 0.04 0.69 -0.75 4.13 4.25 1p97A9 VAL 107 HB 0.12 -0.07 0.31 -0.04 2.12 2.44 1p97A9 VAL 107 HG13 0.11 0.00 -0.13 -0.04 0.97 0.92 1p97A9 VAL 107 HG23 0.18 0.01 -0.02 -0.04 0.95 1.08 1p97A9 LEU 108 H 0.13 0.59 0.46 -0.55 8.37 9.00 1p97A9 LEU 108 HA 0.08 0.10 0.51 -0.75 4.35 4.28 1p97A9 LEU 108 HB2 0.09 -0.10 0.16 -0.04 1.64 1.74 1p97A9 LEU 108 HB3 0.02 0.01 -0.00 -0.04 1.64 1.63 1p97A9 LEU 108 HG 0.10 0.03 -0.20 -0.04 1.64 1.53 1p97A9 LEU 108 HD13 0.01 -0.05 -0.14 -0.04 0.93 0.71 1p97A9 LEU 108 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1p97A9 SER 109 H 0.17 0.17 0.25 -0.55 8.46 8.51 1p97A9 SER 109 HA 0.04 0.17 0.66 -0.75 4.49 4.59 1p97A9 SER 109 HB2 0.17 -0.05 0.13 -0.04 3.95 4.15 1p97A9 SER 109 HB3 -0.05 -0.03 0.14 -0.04 3.93 3.95 1p97A9 GLU 110 H 0.07 0.07 0.14 -0.55 8.60 8.33 1p97A9 GLU 110 HA 0.10 0.17 0.45 -0.75 4.29 4.25 1p97A9 GLU 110 HB2 0.07 -0.09 0.19 -0.04 2.09 2.22 1p97A9 GLU 110 HB3 0.06 0.05 0.11 -0.04 1.99 2.16 1p97A9 GLU 110 HG2 0.08 0.01 -0.10 -0.04 2.34 2.29 1p97A9 GLU 110 HG3 0.05 0.03 0.02 -0.04 2.34 2.40 1p97A9 ILE 111 H 0.09 0.09 0.16 -0.55 8.25 8.05 1p97A9 ILE 111 HA 0.14 0.25 0.58 -0.75 4.18 4.39 1p97A9 ILE 111 HB 0.08 -0.03 0.15 -0.04 1.89 2.05 1p97A9 ILE 111 HG12 0.07 0.05 -0.01 -0.04 1.49 1.56 1p97A9 ILE 111 HG13 0.08 -0.06 0.12 -0.04 1.21 1.31 1p97A9 ILE 111 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.83 1p97A9 ILE 111 HD13 0.09 0.01 0.01 -0.04 0.88 0.95 1p97A9 GLU 112 H 0.19 0.89 0.48 -0.55 8.60 9.61 1p97A9 GLU 112 HA 0.16 0.13 0.92 -0.75 4.29 4.75 1p97A9 GLU 112 HB2 0.38 0.04 -0.02 -0.04 2.09 2.44 1p97A9 GLU 112 HB3 0.27 -0.02 0.08 -0.04 1.99 2.28 1p97A9 GLU 112 HG2 0.17 -0.07 -0.34 -0.04 2.34 2.06 1p97A9 GLU 112 HG3 0.19 0.02 -0.05 -0.04 2.34 2.46 1p97A9 LYS 113 H 0.12 0.23 0.02 -0.55 8.42 8.24 1p97A9 LYS 113 HA 0.22 0.18 0.94 -0.75 4.32 4.90 1p97A9 LYS 113 HB2 0.08 0.01 0.15 -0.04 1.87 2.07 1p97A9 LYS 113 HB3 0.09 0.05 0.05 -0.04 1.79 1.94 1p97A9 LYS 113 HG2 0.07 0.02 -0.10 -0.04 1.46 1.41 1p97A9 LYS 113 HG3 0.09 -0.05 -0.44 -0.04 1.46 1.02 1p97A9 LYS 113 HD2 0.07 -0.02 -0.08 -0.04 1.69 1.63 1p97A9 LYS 113 HD3 0.06 0.00 -0.03 -0.04 1.68 1.67 1p97A9 LYS 113 HE2 0.03 -0.04 -0.10 -0.04 2.99 2.84 1p97A9 LYS 113 HE3 0.07 0.01 -0.05 -0.04 2.99 2.98 1p97A9 ASN 114 H 0.15 0.22 -0.06 -0.55 8.53 8.29 1p97A9 ASN 114 HA 0.07 0.27 0.77 -0.75 4.76 5.12 1p97A9 ASN 114 HB2 0.06 -0.02 -0.06 -0.04 2.88 2.82 1p97A9 ASN 114 HB3 0.03 0.00 0.05 -0.04 2.79 2.83 1p97A9 ASN 114 HD21 0.03 0.02 0.01 -0.04 7.03 7.04 1p97A9 ASN 114 HD22 0.02 -0.02 0.01 -0.04 7.74 7.70