============================================================================= 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 -2.842 5.530 -2.033 -99.200 -91.000 HIS 12 0.900 4.083 0.797 2.059 -99.200 -91.000 PHE 18 1.000 0.732 3.084 3.451 -99.200 -91.000 TYR 20 0.840 3.939 11.222 -0.586 -99.200 -91.000 TYR 31 0.840 -7.092 5.047 8.603 -99.200 -91.000 HIS 32 0.900 -4.873 14.535 5.964 -99.200 -91.000 TYR 42 0.840 2.990 -6.528 6.661 -99.200 -91.000 PHE 44 1.000 -2.925 0.568 7.952 -99.200 -91.000 TYR 45 0.840 -0.024 -3.175 2.973 -99.200 -91.000 HIS 46 0.900 -3.476 -5.219 1.770 -99.200 -91.000 HIS 57 0.900 8.387 -6.469 3.889 -99.200 -91.000 TYR 71 0.840 -4.095 -4.432 -1.808 -99.200 -91.000 HIS 77 0.900 -15.284 3.888 6.812 -99.200 -91.000 TYR 80 0.840 -11.561 -5.656 5.580 -99.200 -91.000 TRP 82 1.040 -12.262 -6.445 -3.235 -99.200 -91.000 TRP6 82 1.020 -11.030 -8.449 -3.369 -99.200 -91.000 TYR 91 0.840 16.595 -2.412 -3.566 -99.200 -91.000 TYR 106 0.840 -2.529 0.494 -10.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p97A13 GLY 1 HA2 0.03 -0.05 0.19 -0.51 4.01 3.66 1p97A13 GLY 1 HA3 0.03 -0.06 0.20 -0.51 4.01 3.67 1p97A13 ALA 2 H 0.04 0.22 0.05 -0.55 8.40 8.16 1p97A13 ALA 2 HA 0.06 0.07 0.72 -0.75 4.34 4.44 1p97A13 ALA 2 HB3 0.05 0.04 -0.02 -0.04 1.41 1.44 1p97A13 MET 3 H 0.07 0.11 0.07 -0.55 8.47 8.18 1p97A13 MET 3 HA 0.04 0.09 0.48 -0.75 4.52 4.37 1p97A13 MET 3 HB2 0.04 0.02 0.09 -0.04 2.15 2.26 1p97A13 MET 3 HB3 0.05 -0.08 0.19 -0.04 2.03 2.14 1p97A13 MET 3 HG2 0.02 -0.01 -0.01 -0.04 2.63 2.59 1p97A13 MET 3 HG3 0.03 0.01 -0.20 -0.04 2.56 2.36 1p97A13 MET 3 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 1p97A13 ASP 4 H 0.07 0.08 0.10 -0.55 8.40 8.10 1p97A13 ASP 4 HA 0.04 0.23 0.90 -0.75 4.63 5.06 1p97A13 ASP 4 HB2 0.03 -0.00 -0.06 -0.04 2.71 2.64 1p97A13 ASP 4 HB3 0.04 -0.02 -0.02 -0.04 2.70 2.66 1p97A13 SER 5 H 0.05 0.08 0.11 -0.55 8.46 8.15 1p97A13 SER 5 HA 0.06 0.04 0.34 -0.75 4.49 4.18 1p97A13 SER 5 HB2 0.14 0.13 -0.08 -0.04 3.95 4.10 1p97A13 SER 5 HB3 0.10 0.29 0.18 -0.04 3.93 4.46 1p97A13 LYS 6 H 0.09 0.28 0.19 -0.55 8.42 8.42 1p97A13 LYS 6 HA 0.07 0.18 0.95 -0.75 4.32 4.77 1p97A13 LYS 6 HB2 0.08 -0.00 0.18 -0.04 1.87 2.09 1p97A13 LYS 6 HB3 0.08 -0.02 -0.04 -0.04 1.79 1.77 1p97A13 LYS 6 HG2 0.05 0.05 -0.04 -0.04 1.46 1.48 1p97A13 LYS 6 HG3 0.05 -0.02 -0.09 -0.04 1.46 1.36 1p97A13 LYS 6 HD2 0.04 0.02 -0.04 -0.04 1.69 1.68 1p97A13 LYS 6 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.58 1p97A13 LYS 6 HE2 0.02 0.01 -0.04 -0.04 2.99 2.95 1p97A13 LYS 6 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.94 1p97A13 THR 7 H 0.07 0.25 0.10 -0.55 8.28 8.16 1p97A13 THR 7 HA 0.00 0.50 1.17 -0.75 4.39 5.31 1p97A13 THR 7 HB -0.00 -0.02 0.07 -0.04 4.32 4.33 1p97A13 THR 7 HG23 -0.37 0.00 -0.20 -0.04 1.22 0.62 1p97A13 PHE 8 H 0.06 0.44 0.26 -0.55 8.34 8.54 1p97A13 PHE 8 HA 0.01 0.15 1.02 -0.75 4.62 5.05 1p97A13 PHE 8 HB2 0.03 -0.16 0.03 -0.04 3.15 3.01 1p97A13 PHE 8 HB3 0.02 0.01 -0.22 -0.04 3.06 2.83 1p97A13 PHE 8 HD2 0.05 -0.01 -0.04 -0.04 7.28 7.25 1p97A13 PHE 8 HE2 0.15 -0.01 -0.05 -0.04 7.38 7.44 1p97A13 PHE 8 HZ 0.28 0.04 -0.08 -0.04 7.32 7.51 1p97A13 LEU 9 H 0.10 0.08 0.20 -0.55 8.37 8.20 1p97A13 LEU 9 HA -0.17 0.23 0.77 -0.75 4.35 4.43 1p97A13 LEU 9 HB2 0.02 0.04 0.11 -0.04 1.64 1.77 1p97A13 LEU 9 HB3 0.13 -0.08 0.08 -0.04 1.64 1.73 1p97A13 LEU 9 HG -0.01 0.02 -0.02 -0.04 1.64 1.59 1p97A13 LEU 9 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 1p97A13 LEU 9 HD23 -0.06 0.02 -0.02 -0.04 0.89 0.80 1p97A13 SER 10 H -0.08 0.42 0.34 -0.55 8.46 8.59 1p97A13 SER 10 HA 0.29 0.08 0.74 -0.75 4.49 4.85 1p97A13 SER 10 HB2 0.27 0.06 0.15 -0.04 3.95 4.38 1p97A13 SER 10 HB3 0.05 -0.04 -0.08 -0.04 3.93 3.82 1p97A13 ARG 11 H 0.15 0.68 0.39 -0.55 8.46 9.14 1p97A13 ARG 11 HA 0.03 0.59 1.15 -0.75 4.34 5.36 1p97A13 ARG 11 HB2 0.14 -0.12 0.02 -0.04 1.90 1.89 1p97A13 ARG 11 HB3 0.01 0.09 0.11 -0.04 1.80 1.97 1p97A13 ARG 11 HG2 -0.02 0.15 -0.01 -0.04 1.67 1.75 1p97A13 ARG 11 HG3 -0.05 -0.10 -0.28 -0.04 1.67 1.21 1p97A13 ARG 11 HD2 -0.09 -0.01 -0.10 -0.04 3.22 2.98 1p97A13 ARG 11 HD3 -0.05 0.02 -0.06 -0.04 3.22 3.09 1p97A13 HIS 12 H 0.07 0.65 0.41 -0.55 8.41 8.99 1p97A13 HIS 12 HA -0.16 -0.03 0.73 -0.75 4.63 4.42 1p97A13 HIS 12 HB2 -0.21 0.03 -0.05 -0.04 3.26 3.00 1p97A13 HIS 12 HB3 -0.27 -0.23 -0.09 -0.04 3.20 2.57 1p97A13 HIS 12 HD2 -0.28 -0.00 -0.38 -0.04 6.97 6.26 1p97A13 HIS 12 HE1 -1.14 0.02 -0.07 -0.04 7.75 6.53 1p97A13 SER 13 H 0.00 0.05 0.11 -0.55 8.46 8.08 1p97A13 SER 13 HA -0.01 0.16 0.50 -0.75 4.49 4.39 1p97A13 SER 13 HB2 0.00 0.06 -0.02 -0.04 3.95 3.95 1p97A13 SER 13 HB3 0.00 -0.09 0.06 -0.04 3.93 3.87 1p97A13 MET 14 H -0.01 0.39 -0.14 -0.55 8.47 8.16 1p97A13 MET 14 HA 0.03 0.15 0.35 -0.75 4.52 4.30 1p97A13 MET 14 HB2 0.02 0.15 0.06 -0.04 2.15 2.33 1p97A13 MET 14 HB3 0.02 -0.14 0.02 -0.04 2.03 1.89 1p97A13 MET 14 HG2 0.04 0.01 -0.13 -0.04 2.63 2.51 1p97A13 MET 14 HG3 0.03 0.05 0.02 -0.04 2.56 2.62 1p97A13 MET 14 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1p97A13 ASP 15 H 0.02 0.20 0.39 -0.55 8.40 8.46 1p97A13 ASP 15 HA 0.06 0.11 0.41 -0.75 4.63 4.46 1p97A13 ASP 15 HB2 0.01 0.03 0.15 -0.04 2.71 2.87 1p97A13 ASP 15 HB3 -0.00 -0.06 0.14 -0.04 2.70 2.73 1p97A13 MET 16 H -0.04 0.42 -0.76 -0.55 8.47 7.55 1p97A13 MET 16 HA -0.08 -0.19 0.07 -0.75 4.52 3.57 1p97A13 MET 16 HB2 -0.36 0.08 -0.29 -0.04 2.15 1.54 1p97A13 MET 16 HB3 -0.56 0.28 0.11 -0.04 2.03 1.82 1p97A13 MET 16 HG2 -0.80 -0.01 0.12 -0.04 2.63 1.91 1p97A13 MET 16 HG3 -0.82 -0.10 -0.07 -0.04 2.56 1.53 1p97A13 MET 16 HE3 -0.07 0.00 -0.16 -0.04 2.10 1.83 1p97A13 LYS 17 H -0.04 0.08 -0.09 -0.55 8.42 7.81 1p97A13 LYS 17 HA -0.10 -0.16 0.60 -0.75 4.32 3.91 1p97A13 LYS 17 HB2 0.02 0.24 -0.42 -0.04 1.87 1.67 1p97A13 LYS 17 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.72 1p97A13 LYS 17 HG2 -0.00 -0.17 0.12 -0.04 1.46 1.36 1p97A13 LYS 17 HG3 0.03 0.19 -0.04 -0.04 1.46 1.60 1p97A13 LYS 17 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.59 1p97A13 LYS 17 HD3 0.01 0.04 -0.07 -0.04 1.68 1.62 1p97A13 LYS 17 HE2 0.02 0.04 -0.48 -0.04 2.99 2.53 1p97A13 LYS 17 HE3 0.02 -0.09 -0.35 -0.04 2.99 2.52 1p97A13 PHE 18 H -0.02 -0.04 0.01 -0.55 8.34 7.74 1p97A13 PHE 18 HA -0.42 0.09 0.49 -0.75 4.62 4.03 1p97A13 PHE 18 HB2 -0.08 0.24 0.02 -0.04 3.15 3.29 1p97A13 PHE 18 HB3 -0.09 -0.05 -0.07 -0.04 3.06 2.81 1p97A13 PHE 18 HD2 -0.14 0.09 0.12 -0.04 7.28 7.32 1p97A13 PHE 18 HE2 0.15 -0.04 0.03 -0.04 7.38 7.48 1p97A13 PHE 18 HZ 0.34 -0.04 -0.06 -0.04 7.32 7.52 1p97A13 THR 19 H -0.05 0.62 0.27 -0.55 8.28 8.57 1p97A13 THR 19 HA 0.06 0.20 0.89 -0.75 4.39 4.78 1p97A13 THR 19 HB 0.05 0.06 -0.02 -0.04 4.32 4.37 1p97A13 THR 19 HG23 0.02 -0.03 -0.13 -0.04 1.22 1.03 1p97A13 TYR 20 H 0.16 0.39 0.26 -0.55 8.29 8.54 1p97A13 TYR 20 HA 0.04 0.16 0.59 -0.75 4.56 4.59 1p97A13 TYR 20 HB2 0.02 0.12 -0.15 -0.04 3.06 3.00 1p97A13 TYR 20 HB3 0.02 -0.09 -0.01 -0.04 2.98 2.87 1p97A13 TYR 20 HD2 0.03 -0.01 -0.21 -0.04 7.15 6.92 1p97A13 TYR 20 HE2 0.03 -0.01 -0.12 -0.04 6.85 6.71 1p97A13 CYS 21 H -0.61 0.25 0.10 -0.55 8.50 7.70 1p97A13 CYS 21 HA 0.23 0.15 0.92 -0.75 4.58 5.13 1p97A13 CYS 21 HB2 -0.23 -0.11 0.15 -0.04 2.97 2.75 1p97A13 CYS 21 HB3 -0.13 0.05 -0.00 -0.04 2.97 2.84 1p97A13 ASP 22 H 0.41 0.46 0.24 -0.55 8.40 8.96 1p97A13 ASP 22 HA 0.05 0.10 0.59 -0.75 4.63 4.62 1p97A13 ASP 22 HB2 0.32 0.31 0.31 -0.04 2.71 3.61 1p97A13 ASP 22 HB3 0.56 -0.09 0.14 -0.04 2.70 3.27 1p97A13 ASP 23 H 0.03 0.21 0.23 -0.55 8.40 8.32 1p97A13 ASP 23 HA -0.09 0.11 0.31 -0.75 4.63 4.21 1p97A13 ASP 23 HB2 -0.01 0.05 0.10 -0.04 2.71 2.82 1p97A13 ASP 23 HB3 -0.01 0.05 0.17 -0.04 2.70 2.87 1p97A13 ARG 24 H 0.03 0.05 -0.33 -0.55 8.46 7.66 1p97A13 ARG 24 HA -0.02 0.12 0.33 -0.75 4.34 4.01 1p97A13 ARG 24 HB2 0.11 -0.04 -0.05 -0.04 1.90 1.88 1p97A13 ARG 24 HB3 0.03 0.03 -0.08 -0.04 1.80 1.74 1p97A13 ARG 24 HG2 0.04 0.05 0.01 -0.04 1.67 1.72 1p97A13 ARG 24 HG3 0.06 -0.09 0.04 -0.04 1.67 1.64 1p97A13 ARG 24 HD2 0.14 0.01 0.04 -0.04 3.22 3.37 1p97A13 ARG 24 HD3 0.09 -0.05 -0.09 -0.04 3.22 3.13 1p97A13 ILE 25 H -0.23 0.50 -0.51 -0.55 8.25 7.46 1p97A13 ILE 25 HA -0.61 -0.00 0.21 -0.75 4.18 3.02 1p97A13 ILE 25 HB -0.93 0.02 0.01 -0.04 1.89 0.95 1p97A13 ILE 25 HG12 -0.29 -0.07 -0.17 -0.04 1.49 0.92 1p97A13 ILE 25 HG13 -0.73 -0.02 -0.02 -0.04 1.21 0.40 1p97A13 ILE 25 HG23 -0.23 0.10 -0.29 -0.04 0.93 0.47 1p97A13 ILE 25 HD13 -0.28 0.02 -0.13 -0.04 0.88 0.45 1p97A13 THR 26 H -0.13 0.27 -0.35 -0.55 8.28 7.53 1p97A13 THR 26 HA -0.05 0.56 0.38 -0.75 4.39 4.52 1p97A13 THR 26 HB -0.00 0.01 -0.02 -0.04 4.32 4.26 1p97A13 THR 26 HG23 0.10 -0.01 0.11 -0.04 1.22 1.38 1p97A13 GLU 27 H -0.07 0.34 -0.29 -0.55 8.60 8.04 1p97A13 GLU 27 HA -0.03 0.14 0.58 -0.75 4.29 4.23 1p97A13 GLU 27 HB2 -0.02 0.08 0.07 -0.04 2.09 2.18 1p97A13 GLU 27 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.99 1p97A13 GLU 27 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.28 1p97A13 GLU 27 HG3 -0.02 -0.05 -0.05 -0.04 2.34 2.19 1p97A13 LEU 28 H -0.12 0.16 -0.29 -0.55 8.37 7.58 1p97A13 LEU 28 HA -0.01 0.16 0.56 -0.75 4.35 4.30 1p97A13 LEU 28 HB2 -0.25 -0.09 0.06 -0.04 1.64 1.32 1p97A13 LEU 28 HB3 0.00 -0.00 -0.09 -0.04 1.64 1.51 1p97A13 LEU 28 HG -0.09 0.28 -0.21 -0.04 1.64 1.58 1p97A13 LEU 28 HD13 0.05 -0.02 -0.27 -0.04 0.93 0.64 1p97A13 LEU 28 HD23 0.04 0.01 -0.19 -0.04 0.89 0.70 1p97A13 ILE 29 H -0.15 0.62 0.17 -0.55 8.25 8.34 1p97A13 ILE 29 HA -0.05 0.18 0.66 -0.75 4.18 4.23 1p97A13 ILE 29 HB -0.06 -0.02 -0.01 -0.04 1.89 1.76 1p97A13 ILE 29 HG12 -0.16 -0.08 -0.08 -0.04 1.49 1.13 1p97A13 ILE 29 HG13 0.03 0.01 -0.09 -0.04 1.21 1.13 1p97A13 ILE 29 HG23 0.08 -0.01 0.05 -0.04 0.93 1.01 1p97A13 ILE 29 HD13 0.14 0.04 -0.30 -0.04 0.88 0.72 1p97A13 GLY 30 H -0.10 0.21 -0.31 -0.55 8.43 7.69 1p97A13 GLY 30 HA2 -0.08 0.27 0.36 -0.51 4.01 4.05 1p97A13 GLY 30 HA3 -0.17 -0.05 0.56 -0.51 4.01 3.84 1p97A13 TYR 31 H -0.09 0.00 -0.74 -0.55 8.29 6.92 1p97A13 TYR 31 HA -0.10 0.14 0.50 -0.75 4.56 4.35 1p97A13 TYR 31 HB2 -0.25 -0.03 -0.16 -0.04 3.06 2.58 1p97A13 TYR 31 HB3 -0.19 -0.07 0.02 -0.04 2.98 2.70 1p97A13 TYR 31 HD2 -0.24 -0.03 -0.06 -0.04 7.15 6.79 1p97A13 TYR 31 HE2 -0.28 0.07 -0.14 -0.04 6.85 6.46 1p97A13 HIS 32 H 0.16 0.15 0.09 -0.55 8.41 8.26 1p97A13 HIS 32 HA -0.07 0.27 0.83 -0.75 4.63 4.90 1p97A13 HIS 32 HB2 -0.04 0.12 0.00 -0.04 3.26 3.31 1p97A13 HIS 32 HB3 -0.05 -0.13 0.03 -0.04 3.20 3.01 1p97A13 HIS 32 HD2 -0.04 -0.00 -0.03 -0.04 6.97 6.85 1p97A13 HIS 32 HE1 -0.04 0.03 0.04 -0.04 7.75 7.74 1p97A13 PRO 33 HA -0.26 0.06 0.38 -0.51 4.44 4.12 1p97A13 PRO 33 HB2 -0.45 -0.02 0.12 -0.04 2.28 1.88 1p97A13 PRO 33 HB3 -0.35 0.17 0.13 -0.04 2.02 1.93 1p97A13 PRO 33 HG2 -0.36 0.04 0.04 -0.04 2.03 1.70 1p97A13 PRO 33 HG3 -0.26 0.17 -0.18 -0.04 2.03 1.72 1p97A13 PRO 33 HD2 -0.84 0.12 0.21 -0.04 3.68 3.13 1p97A13 PRO 33 HD3 -0.20 0.15 0.06 -0.04 3.65 3.62 1p97A13 GLU 34 H -0.44 0.14 -0.24 -0.55 8.60 7.52 1p97A13 GLU 34 HA -0.09 0.12 0.22 -0.75 4.29 3.79 1p97A13 GLU 34 HB2 0.14 0.00 -0.04 -0.04 2.09 2.15 1p97A13 GLU 34 HB3 0.01 0.09 0.06 -0.04 1.99 2.11 1p97A13 GLU 34 HG2 -0.26 -0.10 0.05 -0.04 2.34 2.00 1p97A13 GLU 34 HG3 0.06 0.05 0.01 -0.04 2.34 2.43 1p97A13 GLU 35 H -0.06 0.11 -0.77 -0.55 8.60 7.33 1p97A13 GLU 35 HA -0.04 0.15 0.41 -0.75 4.29 4.05 1p97A13 GLU 35 HB2 0.05 -0.04 0.19 -0.04 2.09 2.24 1p97A13 GLU 35 HB3 -0.04 0.04 -0.04 -0.04 1.99 1.91 1p97A13 GLU 35 HG2 0.10 -0.04 0.03 -0.04 2.34 2.38 1p97A13 GLU 35 HG3 0.04 0.08 0.01 -0.04 2.34 2.43 1p97A13 LEU 36 H -0.19 0.31 -0.20 -0.55 8.37 7.75 1p97A13 LEU 36 HA -0.29 0.15 0.65 -0.75 4.35 4.11 1p97A13 LEU 36 HB2 -0.35 0.02 -0.02 -0.04 1.64 1.25 1p97A13 LEU 36 HB3 -0.49 -0.03 -0.06 -0.04 1.64 1.02 1p97A13 LEU 36 HG -0.71 0.05 -0.13 -0.04 1.64 0.81 1p97A13 LEU 36 HD13 -0.30 -0.02 -0.22 -0.04 0.93 0.35 1p97A13 LEU 36 HD23 -0.91 -0.00 -0.08 -0.04 0.89 -0.14 1p97A13 LEU 37 H -0.11 0.24 -0.26 -0.55 8.37 7.70 1p97A13 LEU 37 HA 0.01 0.02 0.15 -0.75 4.35 3.78 1p97A13 LEU 37 HB2 -0.04 0.06 0.13 -0.04 1.64 1.75 1p97A13 LEU 37 HB3 -0.01 0.01 0.02 -0.04 1.64 1.62 1p97A13 LEU 37 HG -0.11 0.18 -0.36 -0.04 1.64 1.31 1p97A13 LEU 37 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.78 1p97A13 LEU 37 HD23 -0.04 -0.06 -0.47 -0.04 0.89 0.28 1p97A13 GLY 38 H 0.04 0.50 0.56 -0.55 8.43 8.99 1p97A13 GLY 38 HA2 0.02 -0.10 0.30 -0.51 4.01 3.72 1p97A13 GLY 38 HA3 0.01 0.16 0.79 -0.51 4.01 4.46 1p97A13 ARG 39 H 0.05 0.36 0.25 -0.55 8.46 8.58 1p97A13 ARG 39 HA 0.03 0.13 0.71 -0.75 4.34 4.46 1p97A13 ARG 39 HB2 0.07 -0.07 0.02 -0.04 1.90 1.88 1p97A13 ARG 39 HB3 -0.00 0.10 -0.18 -0.04 1.80 1.69 1p97A13 ARG 39 HG2 -0.02 0.32 0.03 -0.04 1.67 1.96 1p97A13 ARG 39 HG3 0.21 -0.09 -0.31 -0.04 1.67 1.44 1p97A13 ARG 39 HD2 -0.40 -0.09 -0.07 -0.04 3.22 2.62 1p97A13 ARG 39 HD3 0.03 -0.04 -0.13 -0.04 3.22 3.04 1p97A13 SER 40 H 0.05 0.19 0.09 -0.55 8.46 8.24 1p97A13 SER 40 HA -0.00 -0.05 0.55 -0.75 4.49 4.22 1p97A13 SER 40 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 1p97A13 SER 40 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 1p97A13 ALA 41 H -0.13 0.19 0.47 -0.55 8.40 8.38 1p97A13 ALA 41 HA -0.84 0.07 0.43 -0.75 4.34 3.25 1p97A13 ALA 41 HB3 -0.89 0.11 0.26 -0.04 1.41 0.85 1p97A13 TYR 42 H -0.15 0.13 -0.24 -0.55 8.29 7.48 1p97A13 TYR 42 HA -0.14 0.09 0.20 -0.75 4.56 3.95 1p97A13 TYR 42 HB2 -0.12 -0.02 0.01 -0.04 3.06 2.89 1p97A13 TYR 42 HB3 -0.07 0.04 0.05 -0.04 2.98 2.96 1p97A13 TYR 42 HD2 -0.11 -0.01 0.02 -0.04 7.15 7.00 1p97A13 TYR 42 HE2 -0.16 0.06 -0.03 -0.04 6.85 6.68 1p97A13 GLU 43 H -0.19 0.46 -0.67 -0.55 8.60 7.64 1p97A13 GLU 43 HA 0.05 0.08 0.53 -0.75 4.29 4.20 1p97A13 GLU 43 HB2 0.23 0.10 0.03 -0.04 2.09 2.40 1p97A13 GLU 43 HB3 0.13 -0.02 0.11 -0.04 1.99 2.17 1p97A13 GLU 43 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 1p97A13 GLU 43 HG3 0.07 -0.03 0.04 -0.04 2.34 2.38 1p97A13 PHE 44 H -0.45 0.32 -0.05 -0.55 8.34 7.61 1p97A13 PHE 44 HA 0.01 0.10 0.59 -0.75 4.62 4.57 1p97A13 PHE 44 HB2 -0.01 -0.04 0.10 -0.04 3.15 3.15 1p97A13 PHE 44 HB3 -0.02 0.09 -0.18 -0.04 3.06 2.91 1p97A13 PHE 44 HD2 -0.04 -0.07 -0.20 -0.04 7.28 6.93 1p97A13 PHE 44 HE2 -0.11 -0.04 -0.15 -0.04 7.38 7.04 1p97A13 PHE 44 HZ -0.20 0.02 -0.09 -0.04 7.32 7.01 1p97A13 TYR 45 H -0.44 0.19 0.09 -0.55 8.29 7.58 1p97A13 TYR 45 HA -0.76 0.02 0.42 -0.75 4.56 3.49 1p97A13 TYR 45 HB2 -0.74 -0.02 -0.71 -0.04 3.06 1.56 1p97A13 TYR 45 HB3 -0.68 0.02 0.11 -0.04 2.98 2.38 1p97A13 TYR 45 HD2 -0.60 0.01 -0.03 -0.04 7.15 6.49 1p97A13 TYR 45 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.68 1p97A13 HIS 46 H -0.22 0.58 0.29 -0.55 8.41 8.51 1p97A13 HIS 46 HA -0.04 0.24 0.53 -0.75 4.63 4.60 1p97A13 HIS 46 HB2 -0.27 0.00 -0.40 -0.04 3.26 2.56 1p97A13 HIS 46 HB3 -0.27 -0.14 -0.03 -0.04 3.20 2.72 1p97A13 HIS 46 HD2 -0.42 0.04 -0.28 -0.04 6.97 6.27 1p97A13 HIS 46 HE1 -1.99 0.00 -0.13 -0.04 7.75 5.59 1p97A13 ALA 47 H 0.11 0.17 0.09 -0.55 8.40 8.23 1p97A13 ALA 47 HA 0.06 0.20 0.31 -0.75 4.34 4.16 1p97A13 ALA 47 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1p97A13 LEU 48 H -0.13 0.11 0.09 -0.55 8.37 7.89 1p97A13 LEU 48 HA -0.01 0.25 0.75 -0.75 4.35 4.58 1p97A13 LEU 48 HB2 -0.03 0.04 0.12 -0.04 1.64 1.73 1p97A13 LEU 48 HB3 -0.06 0.05 0.07 -0.04 1.64 1.66 1p97A13 LEU 48 HG -0.11 -0.01 -0.11 -0.04 1.64 1.37 1p97A13 LEU 48 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.87 1p97A13 LEU 48 HD23 -0.24 -0.02 0.07 -0.04 0.89 0.66 1p97A13 ASP 49 H -0.06 0.06 -0.29 -0.55 8.40 7.57 1p97A13 ASP 49 HA -0.03 0.17 0.65 -0.75 4.63 4.67 1p97A13 ASP 49 HB2 -0.15 0.07 0.08 -0.04 2.71 2.67 1p97A13 ASP 49 HB3 -0.13 0.07 0.19 -0.04 2.70 2.78 1p97A13 SER 50 H 0.02 0.18 -0.62 -0.55 8.46 7.50 1p97A13 SER 50 HA 0.06 0.18 0.63 -0.75 4.49 4.60 1p97A13 SER 50 HB2 0.05 0.69 0.23 -0.04 3.95 4.88 1p97A13 SER 50 HB3 0.09 -0.13 0.09 -0.04 3.93 3.94 1p97A13 GLU 51 H 0.06 0.24 -0.11 -0.55 8.60 8.24 1p97A13 GLU 51 HA 0.09 0.07 0.36 -0.75 4.29 4.05 1p97A13 GLU 51 HB2 0.04 0.06 0.11 -0.04 2.09 2.27 1p97A13 GLU 51 HB3 0.04 0.04 0.09 -0.04 1.99 2.11 1p97A13 GLU 51 HG2 0.04 -0.05 -0.00 -0.04 2.34 2.29 1p97A13 GLU 51 HG3 0.03 0.04 0.02 -0.04 2.34 2.38 1p97A13 ASN 52 H 0.04 0.12 -0.43 -0.55 8.53 7.71 1p97A13 ASN 52 HA 0.04 0.05 0.41 -0.75 4.76 4.50 1p97A13 ASN 52 HB2 0.03 -0.02 0.10 -0.04 2.88 2.94 1p97A13 ASN 52 HB3 -0.00 0.34 0.10 -0.04 2.79 3.19 1p97A13 ASN 52 HD21 0.04 -0.00 0.04 -0.04 7.03 7.07 1p97A13 ASN 52 HD22 0.05 -0.04 0.02 -0.04 7.74 7.73 1p97A13 MET 53 H 0.04 0.40 -0.24 -0.55 8.47 8.12 1p97A13 MET 53 HA 0.07 0.01 0.50 -0.75 4.52 4.35 1p97A13 MET 53 HB2 0.02 0.18 0.14 -0.04 2.15 2.45 1p97A13 MET 53 HB3 0.11 -0.06 0.04 -0.04 2.03 2.08 1p97A13 MET 53 HG2 -0.19 0.10 0.02 -0.04 2.63 2.52 1p97A13 MET 53 HG3 -0.41 -0.01 -0.05 -0.04 2.56 2.04 1p97A13 MET 53 HE3 0.11 -0.01 -0.09 -0.04 2.10 2.06 1p97A13 THR 54 H 0.16 0.59 -0.14 -0.55 8.28 8.34 1p97A13 THR 54 HA 0.33 0.04 0.61 -0.75 4.39 4.62 1p97A13 THR 54 HB 0.11 0.16 0.19 -0.04 4.32 4.73 1p97A13 THR 54 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.17 1p97A13 LYS 55 H 0.09 0.65 -0.08 -0.55 8.42 8.53 1p97A13 LYS 55 HA 0.05 0.02 0.41 -0.75 4.32 4.04 1p97A13 LYS 55 HB2 0.05 0.27 0.22 -0.04 1.87 2.37 1p97A13 LYS 55 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.76 1p97A13 LYS 55 HG2 0.03 -0.03 0.03 -0.04 1.46 1.46 1p97A13 LYS 55 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 1p97A13 LYS 55 HD2 0.05 -0.12 0.02 -0.04 1.69 1.59 1p97A13 LYS 55 HD3 0.05 0.15 -0.02 -0.04 1.68 1.82 1p97A13 LYS 55 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1p97A13 LYS 55 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1p97A13 SER 56 H 0.09 0.31 -0.31 -0.55 8.46 8.00 1p97A13 SER 56 HA 0.06 0.04 0.42 -0.75 4.49 4.25 1p97A13 SER 56 HB2 0.07 0.05 0.09 -0.04 3.95 4.11 1p97A13 SER 56 HB3 0.09 0.18 0.15 -0.04 3.93 4.31 1p97A13 HIS 57 H 0.20 0.67 -0.17 -0.55 8.41 8.57 1p97A13 HIS 57 HA 0.00 -0.03 0.35 -0.75 4.63 4.19 1p97A13 HIS 57 HB2 0.12 0.03 0.12 -0.04 3.26 3.49 1p97A13 HIS 57 HB3 0.11 0.11 0.17 -0.04 3.20 3.55 1p97A13 HIS 57 HD2 -0.03 -0.09 -0.03 -0.04 6.97 6.77 1p97A13 HIS 57 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.62 1p97A13 GLN 58 H 0.07 0.70 -0.16 -0.55 8.47 8.53 1p97A13 GLN 58 HA -0.14 0.03 0.40 -0.75 4.36 3.90 1p97A13 GLN 58 HB2 0.01 0.08 0.06 -0.04 2.15 2.26 1p97A13 GLN 58 HB3 -0.03 -0.05 0.04 -0.04 2.02 1.95 1p97A13 GLN 58 HG2 0.03 0.43 -0.01 -0.04 2.40 2.82 1p97A13 GLN 58 HG3 -0.00 -0.08 -0.06 -0.04 2.39 2.21 1p97A13 GLN 58 HE21 -0.04 0.01 -0.11 -0.04 6.97 6.79 1p97A13 GLN 58 HE22 -0.19 -0.01 -0.09 -0.04 7.69 7.35 1p97A13 ASN 59 H 0.03 0.29 -0.52 -0.55 8.53 7.78 1p97A13 ASN 59 HA 0.01 0.10 0.54 -0.75 4.76 4.65 1p97A13 ASN 59 HB2 0.03 0.03 0.09 -0.04 2.88 2.98 1p97A13 ASN 59 HB3 0.04 0.02 0.21 -0.04 2.79 3.02 1p97A13 ASN 59 HD21 0.03 -0.01 -0.14 -0.04 7.03 6.87 1p97A13 ASN 59 HD22 0.03 0.03 -0.01 -0.04 7.74 7.74 1p97A13 LEU 60 H 0.04 0.80 0.03 -0.55 8.37 8.69 1p97A13 LEU 60 HA 0.04 -0.01 0.13 -0.75 4.35 3.76 1p97A13 LEU 60 HB2 0.03 0.01 -0.05 -0.04 1.64 1.59 1p97A13 LEU 60 HB3 0.05 0.10 -0.01 -0.04 1.64 1.74 1p97A13 LEU 60 HG -0.03 0.01 -0.31 -0.04 1.64 1.28 1p97A13 LEU 60 HD13 0.01 -0.07 -0.38 -0.04 0.93 0.44 1p97A13 LEU 60 HD23 -0.03 -0.00 -0.31 -0.04 0.89 0.51 1p97A13 CYS 61 H -0.00 0.33 -0.57 -0.55 8.50 7.71 1p97A13 CYS 61 HA 0.02 -0.04 0.25 -0.75 4.58 4.07 1p97A13 CYS 61 HB2 -0.15 0.25 0.11 -0.04 2.97 3.13 1p97A13 CYS 61 HB3 -0.05 0.09 -0.05 -0.04 2.97 2.92 1p97A13 THR 62 H 0.06 0.34 -0.65 -0.55 8.28 7.48 1p97A13 THR 62 HA 0.13 0.13 0.66 -0.75 4.39 4.56 1p97A13 THR 62 HB 0.02 0.03 0.09 -0.04 4.32 4.41 1p97A13 THR 62 HG23 -0.01 -0.01 0.10 -0.04 1.22 1.26 1p97A13 LYS 63 H 0.13 0.17 -0.00 -0.55 8.42 8.16 1p97A13 LYS 63 HA 0.05 0.21 0.87 -0.75 4.32 4.69 1p97A13 LYS 63 HB2 0.05 -0.06 0.02 -0.04 1.87 1.84 1p97A13 LYS 63 HB3 0.04 0.05 0.12 -0.04 1.79 1.97 1p97A13 LYS 63 HG2 0.03 0.13 -0.18 -0.04 1.46 1.40 1p97A13 LYS 63 HG3 0.03 -0.09 -0.04 -0.04 1.46 1.32 1p97A13 LYS 63 HD2 0.02 -0.05 0.10 -0.04 1.69 1.73 1p97A13 LYS 63 HD3 0.02 0.09 0.19 -0.04 1.68 1.94 1p97A13 LYS 63 HE2 0.01 -0.05 0.05 -0.04 2.99 2.96 1p97A13 LYS 63 HE3 0.01 0.04 0.04 -0.04 2.99 3.03 1p97A13 GLY 64 H 0.19 0.18 0.16 -0.55 8.43 8.41 1p97A13 GLY 64 HA2 0.28 0.07 0.46 -0.51 4.01 4.32 1p97A13 GLY 64 HA3 0.19 0.17 0.66 -0.51 4.01 4.53 1p97A13 GLN 65 H 0.06 0.15 -0.58 -0.55 8.47 7.55 1p97A13 GLN 65 HA 0.02 0.11 0.80 -0.75 4.36 4.54 1p97A13 GLN 65 HB2 0.04 0.06 -0.26 -0.04 2.15 1.95 1p97A13 GLN 65 HB3 0.03 -0.00 -0.06 -0.04 2.02 1.95 1p97A13 GLN 65 HG2 0.03 0.00 -0.07 -0.04 2.40 2.32 1p97A13 GLN 65 HG3 0.02 0.06 0.15 -0.04 2.39 2.58 1p97A13 GLN 65 HE21 0.02 0.01 -0.06 -0.04 6.97 6.91 1p97A13 GLN 65 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.60 1p97A13 VAL 66 H 0.02 0.86 0.29 -0.55 8.24 8.86 1p97A13 VAL 66 HA 0.03 0.14 0.70 -0.75 4.13 4.24 1p97A13 VAL 66 HB 0.03 0.02 -0.27 -0.04 2.12 1.85 1p97A13 VAL 66 HG13 0.03 -0.04 -0.21 -0.04 0.97 0.71 1p97A13 VAL 66 HG23 0.04 0.04 0.07 -0.04 0.95 1.05 1p97A13 VAL 67 H 0.03 0.27 0.25 -0.55 8.24 8.24 1p97A13 VAL 67 HA 0.05 0.12 0.72 -0.75 4.13 4.26 1p97A13 VAL 67 HB 0.03 0.05 0.02 -0.04 2.12 2.18 1p97A13 VAL 67 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.86 1p97A13 VAL 67 HG23 0.02 0.02 0.12 -0.04 0.95 1.07 1p97A13 SER 68 H 0.03 0.38 0.30 -0.55 8.46 8.63 1p97A13 SER 68 HA 0.03 0.11 0.67 -0.75 4.49 4.54 1p97A13 SER 68 HB2 0.06 0.04 -0.29 -0.04 3.95 3.73 1p97A13 SER 68 HB3 0.07 0.03 -0.01 -0.04 3.93 3.97 1p97A13 GLY 69 H 0.03 0.16 0.16 -0.55 8.43 8.24 1p97A13 GLY 69 HA2 -0.02 0.18 0.89 -0.51 4.01 4.55 1p97A13 GLY 69 HA3 0.02 0.06 0.32 -0.51 4.01 3.90 1p97A13 GLN 70 H 0.01 0.09 0.12 -0.55 8.47 8.15 1p97A13 GLN 70 HA -0.17 0.26 -0.01 -0.75 4.36 3.68 1p97A13 GLN 70 HB2 0.36 -0.03 -0.13 -0.04 2.15 2.31 1p97A13 GLN 70 HB3 0.06 0.00 0.00 -0.04 2.02 2.05 1p97A13 GLN 70 HG2 0.07 -0.06 0.10 -0.04 2.40 2.47 1p97A13 GLN 70 HG3 0.32 0.02 -0.05 -0.04 2.39 2.64 1p97A13 GLN 70 HE21 -0.19 0.03 -0.02 -0.04 6.97 6.75 1p97A13 GLN 70 HE22 -0.12 -0.00 0.01 -0.04 7.69 7.53 1p97A13 TYR 71 H -0.56 0.61 0.41 -0.55 8.29 8.19 1p97A13 TYR 71 HA -0.26 0.15 0.84 -0.75 4.56 4.53 1p97A13 TYR 71 HB2 -0.58 -0.11 0.09 -0.04 3.06 2.42 1p97A13 TYR 71 HB3 -0.30 0.08 0.01 -0.04 2.98 2.73 1p97A13 TYR 71 HD2 -0.32 -0.04 -0.39 -0.04 7.15 6.35 1p97A13 TYR 71 HE2 -0.02 -0.05 -0.15 -0.04 6.85 6.59 1p97A13 ARG 72 H -0.41 0.08 0.13 -0.55 8.46 7.71 1p97A13 ARG 72 HA -0.55 0.29 0.79 -0.75 4.34 4.12 1p97A13 ARG 72 HB2 -0.40 -0.18 0.19 -0.04 1.90 1.47 1p97A13 ARG 72 HB3 -0.30 0.07 -0.03 -0.04 1.80 1.50 1p97A13 ARG 72 HG2 -1.21 0.09 -0.13 -0.04 1.67 0.38 1p97A13 ARG 72 HG3 -1.44 -0.04 -0.10 -0.04 1.67 0.05 1p97A13 ARG 72 HD2 -0.42 -0.12 0.02 -0.04 3.22 2.65 1p97A13 ARG 72 HD3 -0.51 0.04 -0.02 -0.04 3.22 2.69 1p97A13 MET 73 H 0.12 0.81 0.34 -0.55 8.47 9.19 1p97A13 MET 73 HA 0.31 0.09 1.03 -0.75 4.52 5.20 1p97A13 MET 73 HB2 0.46 -0.02 -0.03 -0.04 2.15 2.52 1p97A13 MET 73 HB3 0.25 -0.00 0.03 -0.04 2.03 2.27 1p97A13 MET 73 HG2 0.26 -0.01 -0.14 -0.04 2.63 2.70 1p97A13 MET 73 HG3 0.20 0.10 0.03 -0.04 2.56 2.85 1p97A13 MET 73 HE3 0.62 0.01 -0.07 -0.04 2.10 2.62 1p97A13 LEU 74 H 0.14 0.24 0.30 -0.55 8.37 8.50 1p97A13 LEU 74 HA -0.38 0.42 0.70 -0.75 4.35 4.34 1p97A13 LEU 74 HB2 0.06 -0.09 0.23 -0.04 1.64 1.81 1p97A13 LEU 74 HB3 0.17 -0.02 0.24 -0.04 1.64 1.99 1p97A13 LEU 74 HG -0.23 0.15 0.01 -0.04 1.64 1.53 1p97A13 LEU 74 HD13 -0.32 -0.01 0.03 -0.04 0.93 0.59 1p97A13 LEU 74 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 1p97A13 ALA 75 H -0.30 0.57 0.14 -0.55 8.40 8.26 1p97A13 ALA 75 HA -0.16 0.26 0.84 -0.75 4.34 4.52 1p97A13 ALA 75 HB3 -0.40 -0.03 -0.00 -0.04 1.41 0.94 1p97A13 LYS 76 H -0.49 0.74 0.29 -0.55 8.42 8.40 1p97A13 LYS 76 HA -1.16 0.06 0.26 -0.75 4.32 2.73 1p97A13 LYS 76 HB2 -0.78 0.03 0.04 -0.04 1.87 1.11 1p97A13 LYS 76 HB3 -0.20 -0.02 0.02 -0.04 1.79 1.54 1p97A13 LYS 76 HG2 -0.32 -0.00 -0.10 -0.04 1.46 0.99 1p97A13 LYS 76 HG3 -1.12 -0.03 -0.03 -0.04 1.46 0.24 1p97A13 LYS 76 HD2 -0.21 -0.06 -0.06 -0.04 1.69 1.33 1p97A13 LYS 76 HD3 -0.34 0.27 -0.29 -0.04 1.68 1.28 1p97A13 LYS 76 HE2 -0.11 0.05 -0.01 -0.04 2.99 2.89 1p97A13 LYS 76 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.81 1p97A13 HIS 77 H -0.80 -0.01 -0.60 -0.55 8.41 6.45 1p97A13 HIS 77 HA -0.12 0.25 0.73 -0.75 4.63 4.73 1p97A13 HIS 77 HB2 -0.08 0.03 0.15 -0.04 3.26 3.32 1p97A13 HIS 77 HB3 -0.11 0.04 -0.02 -0.04 3.20 3.07 1p97A13 HIS 77 HD2 -0.07 0.03 -0.08 -0.04 6.97 6.80 1p97A13 HIS 77 HE1 -0.11 0.06 -0.07 -0.04 7.75 7.59 1p97A13 GLY 78 H -0.20 0.47 -0.29 -0.55 8.43 7.86 1p97A13 GLY 78 HA2 -0.22 0.05 0.34 -0.51 4.01 3.67 1p97A13 GLY 78 HA3 -0.11 0.06 0.48 -0.51 4.01 3.93 1p97A13 GLY 79 H -0.43 -0.02 -0.33 -0.55 8.43 7.10 1p97A13 GLY 79 HA2 -0.16 0.17 0.55 -0.51 4.01 4.07 1p97A13 GLY 79 HA3 -0.29 -0.02 0.24 -0.51 4.01 3.44 1p97A13 TYR 80 H 0.02 0.32 0.20 -0.55 8.29 8.28 1p97A13 TYR 80 HA -0.05 0.42 0.82 -0.75 4.56 5.00 1p97A13 TYR 80 HB2 -0.03 0.19 0.22 -0.04 3.06 3.40 1p97A13 TYR 80 HB3 -0.16 -0.13 -0.01 -0.04 2.98 2.64 1p97A13 TYR 80 HD2 -0.04 -0.04 -0.23 -0.04 7.15 6.80 1p97A13 TYR 80 HE2 -0.01 -0.08 0.00 -0.04 6.85 6.73 1p97A13 VAL 81 H 0.08 0.61 0.28 -0.55 8.24 8.66 1p97A13 VAL 81 HA 0.16 0.29 1.05 -0.75 4.13 4.88 1p97A13 VAL 81 HB 0.13 0.05 -0.05 -0.04 2.12 2.21 1p97A13 VAL 81 HG13 0.08 0.01 -0.13 -0.04 0.97 0.89 1p97A13 VAL 81 HG23 0.08 0.03 -0.04 -0.04 0.95 0.98 1p97A13 TRP 82 H 0.39 0.32 0.13 -0.55 7.97 8.26 1p97A13 TRP 82 HA 0.07 0.60 0.93 -0.75 4.62 5.47 1p97A13 TRP 82 HB2 0.02 -0.14 0.24 -0.04 3.23 3.31 1p97A13 TRP 82 HB3 -0.01 -0.02 0.00 -0.04 3.23 3.16 1p97A13 TRP 82 HD1 0.05 0.17 -0.01 -0.04 7.22 7.39 1p97A13 TRP 82 HE1 0.03 -0.00 -0.08 -0.04 10.20 10.11 1p97A13 TRP 82 HE3 -0.03 -0.10 -0.51 -0.04 7.59 6.91 1p97A13 TRP 82 HZ2 -0.00 -0.01 -0.07 -0.04 7.44 7.31 1p97A13 TRP 82 HZ3 -0.01 0.25 -0.07 -0.04 7.13 7.25 1p97A13 TRP 82 HH2 -0.01 -0.00 -0.06 -0.04 7.19 7.08 1p97A13 LEU 83 H -0.07 0.56 0.41 -0.55 8.37 8.73 1p97A13 LEU 83 HA 0.04 0.35 1.08 -0.75 4.35 5.06 1p97A13 LEU 83 HB2 0.09 -0.02 -0.04 -0.04 1.64 1.62 1p97A13 LEU 83 HB3 0.05 -0.01 -0.18 -0.04 1.64 1.46 1p97A13 LEU 83 HG 0.16 0.05 -0.37 -0.04 1.64 1.45 1p97A13 LEU 83 HD13 0.26 0.05 -0.28 -0.04 0.93 0.92 1p97A13 LEU 83 HD23 0.31 -0.01 -0.23 -0.04 0.89 0.92 1p97A13 GLU 84 H 0.03 0.74 0.35 -0.55 8.60 9.17 1p97A13 GLU 84 HA -0.25 0.21 0.53 -0.75 4.29 4.02 1p97A13 GLU 84 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 1p97A13 GLU 84 HB3 0.06 0.03 0.01 -0.04 1.99 2.04 1p97A13 GLU 84 HG2 -0.04 0.28 0.06 -0.04 2.34 2.59 1p97A13 GLU 84 HG3 -0.05 -0.32 -0.07 -0.04 2.34 1.85 1p97A13 THR 85 H -0.02 0.24 -0.10 -0.55 8.28 7.86 1p97A13 THR 85 HA 0.14 0.46 1.09 -0.75 4.39 5.32 1p97A13 THR 85 HB 0.20 -0.03 -0.09 -0.04 4.32 4.36 1p97A13 THR 85 HG23 0.11 -0.01 -0.40 -0.04 1.22 0.88 1p97A13 GLN 86 H 0.20 0.62 0.28 -0.55 8.47 9.02 1p97A13 GLN 86 HA 0.08 0.09 1.13 -0.75 4.36 4.91 1p97A13 GLN 86 HB2 0.18 -0.03 0.14 -0.04 2.15 2.40 1p97A13 GLN 86 HB3 0.18 -0.04 0.25 -0.04 2.02 2.37 1p97A13 GLN 86 HG2 0.06 0.20 -0.06 -0.04 2.40 2.56 1p97A13 GLN 86 HG3 0.06 -0.03 0.11 -0.04 2.39 2.49 1p97A13 GLN 86 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.94 1p97A13 GLN 86 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 1p97A13 GLY 87 H 0.04 0.61 0.19 -0.55 8.43 8.73 1p97A13 GLY 87 HA2 0.01 0.23 0.87 -0.51 4.01 4.60 1p97A13 GLY 87 HA3 0.01 -0.06 0.19 -0.51 4.01 3.64 1p97A13 THR 88 H -0.03 0.26 0.22 -0.55 8.28 8.18 1p97A13 THR 88 HA -0.01 0.11 0.64 -0.75 4.39 4.38 1p97A13 THR 88 HB -0.02 -0.08 0.10 -0.04 4.32 4.28 1p97A13 THR 88 HG23 -0.01 0.05 -0.00 -0.04 1.22 1.22 1p97A13 VAL 89 H -0.06 0.38 -0.04 -0.55 8.24 7.97 1p97A13 VAL 89 HA -0.18 0.19 1.18 -0.75 4.13 4.57 1p97A13 VAL 89 HB -0.34 -0.01 0.11 -0.04 2.12 1.84 1p97A13 VAL 89 HG13 -0.99 0.01 -0.24 -0.04 0.97 -0.30 1p97A13 VAL 89 HG23 -0.13 -0.02 -0.23 -0.04 0.95 0.53 1p97A13 ILE 90 H -0.15 0.51 0.18 -0.55 8.25 8.23 1p97A13 ILE 90 HA -0.05 0.16 0.92 -0.75 4.18 4.45 1p97A13 ILE 90 HB -0.05 -0.01 0.01 -0.04 1.89 1.80 1p97A13 ILE 90 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.39 1p97A13 ILE 90 HG13 0.00 0.04 0.07 -0.04 1.21 1.28 1p97A13 ILE 90 HG23 -0.06 -0.01 0.02 -0.04 0.93 0.84 1p97A13 ILE 90 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.77 1p97A13 TYR 91 H 0.12 0.23 0.15 -0.55 8.29 8.25 1p97A13 TYR 91 HA 0.00 0.05 0.89 -0.75 4.56 4.75 1p97A13 TYR 91 HB2 -0.00 -0.01 0.02 -0.04 3.06 3.02 1p97A13 TYR 91 HB3 -0.00 -0.00 -0.08 -0.04 2.98 2.86 1p97A13 TYR 91 HD2 0.00 0.02 -0.26 -0.04 7.15 6.87 1p97A13 TYR 91 HE2 -0.00 0.05 0.03 -0.04 6.85 6.89 1p97A13 ASN 92 H 0.13 0.49 0.21 -0.55 8.53 8.81 1p97A13 ASN 92 HA 0.04 0.16 0.54 -0.75 4.76 4.75 1p97A13 ASN 92 HB2 0.05 0.14 0.18 -0.04 2.88 3.21 1p97A13 ASN 92 HB3 0.05 -0.40 0.21 -0.04 2.79 2.60 1p97A13 ASN 92 HD21 0.02 0.10 0.13 -0.04 7.03 7.24 1p97A13 ASN 92 HD22 0.02 0.04 0.08 -0.04 7.74 7.83 1p97A13 PRO 93 HA 0.03 0.18 0.47 -0.51 4.44 4.60 1p97A13 PRO 93 HB2 0.01 0.05 -0.00 -0.04 2.28 2.30 1p97A13 PRO 93 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 1p97A13 PRO 93 HG2 0.01 -0.02 0.12 -0.04 2.03 2.10 1p97A13 PRO 93 HG3 0.01 0.08 0.10 -0.04 2.03 2.19 1p97A13 PRO 93 HD2 0.02 0.01 0.28 -0.04 3.68 3.96 1p97A13 PRO 93 HD3 0.03 0.28 0.25 -0.04 3.65 4.16 1p97A13 ARG 94 H 0.02 0.03 -0.08 -0.55 8.46 7.88 1p97A13 ARG 94 HA 0.01 0.24 0.73 -0.75 4.34 4.57 1p97A13 ARG 94 HB2 0.01 0.05 0.04 -0.04 1.90 1.96 1p97A13 ARG 94 HB3 0.01 0.00 0.05 -0.04 1.80 1.82 1p97A13 ARG 94 HG2 0.01 -0.10 0.09 -0.04 1.67 1.63 1p97A13 ARG 94 HG3 0.01 0.06 -0.14 -0.04 1.67 1.56 1p97A13 ARG 94 HD2 0.01 0.04 -0.02 -0.04 3.22 3.20 1p97A13 ARG 94 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 1p97A13 ASN 95 H 0.02 -0.12 -0.11 -0.55 8.53 7.78 1p97A13 ASN 95 HA 0.01 0.26 0.66 -0.75 4.76 4.94 1p97A13 ASN 95 HB2 0.03 -0.10 0.10 -0.04 2.88 2.87 1p97A13 ASN 95 HB3 0.02 0.04 0.03 -0.04 2.79 2.84 1p97A13 ASN 95 HD21 0.01 0.04 0.03 -0.04 7.03 7.06 1p97A13 ASN 95 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1p97A13 LEU 96 H 0.04 0.08 -0.15 -0.55 8.37 7.79 1p97A13 LEU 96 HA 0.09 0.17 0.31 -0.75 4.35 4.17 1p97A13 LEU 96 HB2 -0.03 0.16 -0.17 -0.04 1.64 1.57 1p97A13 LEU 96 HB3 -0.11 -0.04 0.20 -0.04 1.64 1.65 1p97A13 LEU 96 HG -0.06 -0.04 -0.07 -0.04 1.64 1.44 1p97A13 LEU 96 HD13 -0.03 0.05 -0.02 -0.04 0.93 0.89 1p97A13 LEU 96 HD23 -0.00 -0.00 -0.41 -0.04 0.89 0.43 1p97A13 GLN 97 H 0.07 -0.16 -0.46 -0.55 8.47 7.37 1p97A13 GLN 97 HA 0.11 0.24 0.60 -0.75 4.36 4.57 1p97A13 GLN 97 HB2 0.05 0.08 0.05 -0.04 2.15 2.29 1p97A13 GLN 97 HB3 0.05 0.03 -0.00 -0.04 2.02 2.05 1p97A13 GLN 97 HG2 0.05 -0.21 -0.03 -0.04 2.40 2.17 1p97A13 GLN 97 HG3 0.04 0.05 -0.63 -0.04 2.39 1.81 1p97A13 GLN 97 HE21 0.03 -0.11 -0.00 -0.04 6.97 6.84 1p97A13 GLN 97 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 1p97A13 PRO 98 HA -0.19 0.10 0.50 -0.51 4.44 4.34 1p97A13 PRO 98 HB2 -0.01 -0.12 0.12 -0.04 2.28 2.22 1p97A13 PRO 98 HB3 -0.02 0.14 0.10 -0.04 2.02 2.19 1p97A13 PRO 98 HG2 0.04 -0.07 0.15 -0.04 2.03 2.10 1p97A13 PRO 98 HG3 0.05 0.12 0.11 -0.04 2.03 2.27 1p97A13 PRO 98 HD2 0.07 0.05 0.21 -0.04 3.68 3.97 1p97A13 PRO 98 HD3 0.15 0.27 0.18 -0.04 3.65 4.21 1p97A13 GLN 99 H -0.08 0.40 0.38 -0.55 8.47 8.62 1p97A13 GLN 99 HA 0.00 0.00 0.31 -0.75 4.36 3.92 1p97A13 GLN 99 HB2 0.02 -0.16 0.03 -0.04 2.15 1.99 1p97A13 GLN 99 HB3 -0.01 0.38 0.11 -0.04 2.02 2.45 1p97A13 GLN 99 HG2 -0.00 -0.01 -0.16 -0.04 2.40 2.19 1p97A13 GLN 99 HG3 -0.02 0.04 -0.36 -0.04 2.39 2.00 1p97A13 GLN 99 HE21 -0.01 0.01 -0.11 -0.04 6.97 6.82 1p97A13 GLN 99 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1p97A13 CYS 100 H -0.10 0.49 0.20 -0.55 8.50 8.55 1p97A13 CYS 100 HA -0.03 0.11 0.79 -0.75 4.58 4.70 1p97A13 CYS 100 HB2 -0.04 -0.04 -0.05 -0.04 2.97 2.80 1p97A13 CYS 100 HB3 -0.03 0.01 0.09 -0.04 2.97 3.00 1p97A13 ILE 101 H -0.01 0.68 0.25 -0.55 8.25 8.61 1p97A13 ILE 101 HA -0.08 0.34 1.12 -0.75 4.18 4.81 1p97A13 ILE 101 HB -0.03 -0.23 0.03 -0.04 1.89 1.63 1p97A13 ILE 101 HG12 -0.16 0.06 -0.19 -0.04 1.49 1.16 1p97A13 ILE 101 HG13 -0.10 0.12 -0.20 -0.04 1.21 0.99 1p97A13 ILE 101 HG23 -0.17 0.03 -0.28 -0.04 0.93 0.47 1p97A13 ILE 101 HD13 -0.04 -0.06 -0.53 -0.04 0.88 0.21 1p97A13 MET 102 H -0.05 0.88 0.32 -0.55 8.47 9.07 1p97A13 MET 102 HA -0.01 0.33 1.13 -0.75 4.52 5.22 1p97A13 MET 102 HB2 -0.03 -0.00 0.16 -0.04 2.15 2.24 1p97A13 MET 102 HB3 -0.03 0.02 0.02 -0.04 2.03 2.00 1p97A13 MET 102 HG2 -0.04 0.04 -0.03 -0.04 2.63 2.56 1p97A13 MET 102 HG3 -0.04 -0.08 -0.21 -0.04 2.56 2.19 1p97A13 MET 102 HE3 -0.03 0.00 -0.04 -0.04 2.10 1.98 1p97A13 CYS 103 H 0.01 0.47 0.11 -0.55 8.50 8.54 1p97A13 CYS 103 HA -0.01 0.27 1.00 -0.75 4.58 5.09 1p97A13 CYS 103 HB2 0.06 -0.05 -0.01 -0.04 2.97 2.93 1p97A13 CYS 103 HB3 0.06 0.03 -0.18 -0.04 2.97 2.84 1p97A13 VAL 104 H -0.04 0.78 0.27 -0.55 8.24 8.70 1p97A13 VAL 104 HA -0.24 0.12 0.93 -0.75 4.13 4.19 1p97A13 VAL 104 HB -0.06 -0.06 0.23 -0.04 2.12 2.20 1p97A13 VAL 104 HG13 -0.41 0.00 -0.11 -0.04 0.97 0.41 1p97A13 VAL 104 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.87 1p97A13 ASN 105 H -0.40 0.42 0.19 -0.55 8.53 8.19 1p97A13 ASN 105 HA -0.07 0.36 0.95 -0.75 4.76 5.24 1p97A13 ASN 105 HB2 -0.15 -0.05 0.08 -0.04 2.88 2.72 1p97A13 ASN 105 HB3 0.17 -0.03 -0.11 -0.04 2.79 2.78 1p97A13 ASN 105 HD21 -1.12 0.25 -0.00 -0.04 7.03 6.12 1p97A13 ASN 105 HD22 -0.21 -0.06 -0.16 -0.04 7.74 7.27 1p97A13 TYR 106 H 0.13 0.66 0.30 -0.55 8.29 8.83 1p97A13 TYR 106 HA 0.06 0.24 0.89 -0.75 4.56 5.00 1p97A13 TYR 106 HB2 -0.01 -0.15 0.18 -0.04 3.06 3.05 1p97A13 TYR 106 HB3 0.02 0.06 -0.06 -0.04 2.98 2.96 1p97A13 TYR 106 HD2 -0.00 0.13 -0.17 -0.04 7.15 7.07 1p97A13 TYR 106 HE2 0.00 -0.04 -0.07 -0.04 6.85 6.71 1p97A13 VAL 107 H 0.15 0.79 0.29 -0.55 8.24 8.92 1p97A13 VAL 107 HA 0.14 0.09 0.76 -0.75 4.13 4.37 1p97A13 VAL 107 HB 0.11 -0.12 0.26 -0.04 2.12 2.33 1p97A13 VAL 107 HG13 0.11 0.01 -0.09 -0.04 0.97 0.96 1p97A13 VAL 107 HG23 0.15 0.03 -0.01 -0.04 0.95 1.07 1p97A13 LEU 108 H 0.15 0.68 0.48 -0.55 8.37 9.13 1p97A13 LEU 108 HA 0.07 0.13 0.75 -0.75 4.35 4.54 1p97A13 LEU 108 HB2 0.10 -0.04 0.13 -0.04 1.64 1.80 1p97A13 LEU 108 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 1p97A13 LEU 108 HG 0.08 0.13 -0.18 -0.04 1.64 1.63 1p97A13 LEU 108 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 1p97A13 LEU 108 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.79 1p97A13 SER 109 H 0.19 0.15 0.29 -0.55 8.46 8.55 1p97A13 SER 109 HA 0.03 0.24 0.87 -0.75 4.49 4.87 1p97A13 SER 109 HB2 -0.15 -0.02 0.03 -0.04 3.95 3.77 1p97A13 SER 109 HB3 0.09 0.03 0.12 -0.04 3.93 4.12 1p97A13 GLU 110 H 0.07 0.07 0.14 -0.55 8.60 8.34 1p97A13 GLU 110 HA 0.10 0.17 0.46 -0.75 4.29 4.27 1p97A13 GLU 110 HB2 0.08 0.03 0.06 -0.04 2.09 2.22 1p97A13 GLU 110 HB3 0.07 -0.07 0.21 -0.04 1.99 2.16 1p97A13 GLU 110 HG2 0.04 0.04 0.05 -0.04 2.34 2.43 1p97A13 GLU 110 HG3 0.05 0.04 -0.01 -0.04 2.34 2.38 1p97A13 ILE 111 H 0.10 0.13 0.17 -0.55 8.25 8.09 1p97A13 ILE 111 HA 0.14 0.20 0.70 -0.75 4.18 4.46 1p97A13 ILE 111 HB 0.09 -0.01 0.12 -0.04 1.89 2.05 1p97A13 ILE 111 HG12 0.07 0.06 -0.05 -0.04 1.49 1.53 1p97A13 ILE 111 HG13 0.08 -0.07 0.08 -0.04 1.21 1.26 1p97A13 ILE 111 HG23 0.07 -0.00 -0.18 -0.04 0.93 0.78 1p97A13 ILE 111 HD13 0.08 0.01 -0.01 -0.04 0.88 0.92 1p97A13 GLU 112 H 0.19 0.96 0.47 -0.55 8.60 9.67 1p97A13 GLU 112 HA 0.15 0.14 0.94 -0.75 4.29 4.77 1p97A13 GLU 112 HB2 0.28 0.01 0.02 -0.04 2.09 2.35 1p97A13 GLU 112 HB3 0.25 0.08 0.18 -0.04 1.99 2.46 1p97A13 GLU 112 HG2 0.17 -0.06 -0.24 -0.04 2.34 2.16 1p97A13 GLU 112 HG3 0.15 -0.03 -0.08 -0.04 2.34 2.34 1p97A13 LYS 113 H 0.11 0.25 0.01 -0.55 8.42 8.24 1p97A13 LYS 113 HA 0.17 0.16 0.81 -0.75 4.32 4.71 1p97A13 LYS 113 HB2 0.08 0.02 0.13 -0.04 1.87 2.06 1p97A13 LYS 113 HB3 0.07 0.10 0.03 -0.04 1.79 1.95 1p97A13 LYS 113 HG2 0.03 -0.04 -0.05 -0.04 1.46 1.36 1p97A13 LYS 113 HG3 0.08 -0.08 -0.53 -0.04 1.46 0.89 1p97A13 LYS 113 HD2 0.11 0.11 -0.10 -0.04 1.69 1.77 1p97A13 LYS 113 HD3 0.13 -0.07 -0.10 -0.04 1.68 1.60 1p97A13 LYS 113 HE2 0.08 0.01 -0.04 -0.04 2.99 3.00 1p97A13 LYS 113 HE3 0.08 -0.01 -0.08 -0.04 2.99 2.94 1p97A13 ASN 114 H 0.17 0.17 -0.06 -0.55 8.53 8.26 1p97A13 ASN 114 HA 0.08 0.04 0.18 -0.75 4.76 4.31 1p97A13 ASN 114 HB2 0.06 0.24 -0.01 -0.04 2.88 3.13 1p97A13 ASN 114 HB3 0.05 -0.00 0.10 -0.04 2.79 2.90 1p97A13 ASN 114 HD21 0.08 -0.00 -0.35 -0.04 7.03 6.71 1p97A13 ASN 114 HD22 0.08 0.05 -0.06 -0.04 7.74 7.77