============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 33 0.900 -4.926 11.312 -11.373 -99.200 -91.000 PHE 34 1.000 -1.066 5.992 -5.440 -99.200 -91.000 PHE 43 1.000 -4.160 -7.826 0.958 -99.200 -91.000 HIS 52 0.900 -9.393 -1.428 1.095 -99.200 -91.000 TYR 56 0.840 -6.514 1.649 0.426 -99.200 -91.000 HIS 68 0.900 -11.940 11.271 -2.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xs3A1 MET 10 HA -0.00 -0.11 0.19 -0.75 4.52 3.84 1xs3A1 MET 10 HB3 -0.00 -0.02 -0.09 -0.04 2.03 1.87 1xs3A1 MET 10 HG3 -0.00 0.00 0.03 -0.04 2.56 2.55 1xs3A1 MET 10 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 1xs3A1 MET 10 HB2 -0.00 0.00 0.08 -0.04 2.15 2.19 1xs3A1 MET 10 HG2 -0.00 0.01 0.01 -0.04 2.63 2.60 1xs3A1 ARG 11 H -0.01 0.01 0.09 -0.55 8.46 8.00 1xs3A1 ARG 11 HA -0.00 0.23 0.95 -0.75 4.34 4.76 1xs3A1 ARG 11 HB3 -0.00 0.05 -0.04 -0.04 1.80 1.76 1xs3A1 ARG 11 HG3 -0.01 -0.01 -0.00 -0.04 1.67 1.61 1xs3A1 ARG 11 HD3 -0.01 -0.03 0.08 -0.04 3.22 3.22 1xs3A1 ARG 11 HB2 -0.01 -0.01 0.04 -0.04 1.90 1.88 1xs3A1 ARG 11 HG2 -0.01 -0.04 0.10 -0.04 1.67 1.68 1xs3A1 ARG 11 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.18 1xs3A1 LYS 12 H -0.01 0.04 0.09 -0.55 8.42 7.98 1xs3A1 LYS 12 HA -0.01 0.09 0.72 -0.75 4.32 4.36 1xs3A1 LYS 12 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.74 1xs3A1 LYS 12 HG3 -0.01 -0.05 -0.07 -0.04 1.46 1.29 1xs3A1 LYS 12 HD3 -0.01 0.09 0.22 -0.04 1.68 1.94 1xs3A1 LYS 12 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.89 1xs3A1 LYS 12 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.87 1xs3A1 LYS 12 HG2 -0.01 0.03 -0.55 -0.04 1.46 0.89 1xs3A1 LYS 12 HD2 -0.01 -0.06 0.03 -0.04 1.69 1.61 1xs3A1 LYS 12 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 1xs3A1 ARG 13 H -0.01 0.12 0.06 -0.55 8.46 8.08 1xs3A1 ARG 13 HA -0.01 0.01 0.37 -0.75 4.34 3.96 1xs3A1 ARG 13 HB3 -0.01 -0.02 0.17 -0.04 1.80 1.90 1xs3A1 ARG 13 HG3 -0.01 -0.01 -0.12 -0.04 1.67 1.49 1xs3A1 ARG 13 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1xs3A1 ARG 13 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.94 1xs3A1 ARG 13 HG2 -0.01 0.02 -0.24 -0.04 1.67 1.40 1xs3A1 ARG 13 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 1xs3A1 PRO 14 HA -0.01 0.07 0.40 -0.51 4.44 4.39 1xs3A1 PRO 14 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1xs3A1 PRO 14 HG3 -0.01 0.05 0.01 -0.04 2.03 2.05 1xs3A1 PRO 14 HD3 -0.01 0.12 0.11 -0.04 3.65 3.83 1xs3A1 PRO 14 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.23 1xs3A1 PRO 14 HG2 -0.01 0.03 -0.10 -0.04 2.03 1.91 1xs3A1 PRO 14 HD2 -0.01 -0.06 -0.01 -0.04 3.68 3.56 1xs3A1 LEU 15 H -0.02 0.21 0.18 -0.55 8.37 8.19 1xs3A1 LEU 15 HA -0.03 0.12 0.44 -0.75 4.35 4.12 1xs3A1 LEU 15 HB3 -0.03 -0.19 -0.06 -0.04 1.64 1.32 1xs3A1 LEU 15 HG -0.04 -0.28 0.18 -0.04 1.64 1.46 1xs3A1 LEU 15 HD13 -0.02 0.06 0.14 -0.04 0.93 1.07 1xs3A1 LEU 15 HD23 -0.03 0.01 0.04 -0.04 0.89 0.87 1xs3A1 LEU 15 HB2 -0.02 0.39 -0.32 -0.04 1.64 1.65 1xs3A1 ASP 16 H -0.05 0.25 0.17 -0.55 8.40 8.22 1xs3A1 ASP 16 HA -0.05 0.13 0.47 -0.75 4.63 4.42 1xs3A1 ASP 16 HB3 -0.10 0.08 0.04 -0.04 2.70 2.68 1xs3A1 ASP 16 HB2 -0.10 -0.04 0.18 -0.04 2.71 2.71 1xs3A1 ALA 17 H -0.09 0.17 0.00 -0.55 8.40 7.93 1xs3A1 ALA 17 HA -0.13 0.07 0.29 -0.75 4.34 3.83 1xs3A1 ALA 17 HB3 -0.09 0.00 0.00 -0.04 1.41 1.29 1xs3A1 GLU 18 H -0.05 -0.02 -0.88 -0.55 8.60 7.10 1xs3A1 GLU 18 HA -0.02 0.10 0.45 -0.75 4.29 4.06 1xs3A1 GLU 18 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 1xs3A1 GLU 18 HG3 -0.02 0.14 -0.02 -0.04 2.34 2.40 1xs3A1 GLU 18 HB2 -0.03 0.04 0.10 -0.04 2.09 2.16 1xs3A1 GLU 18 HG2 -0.02 -0.07 -0.05 -0.04 2.34 2.16 1xs3A1 THR 19 H -0.04 0.48 0.02 -0.55 8.28 8.19 1xs3A1 THR 19 HA -0.02 0.03 0.45 -0.75 4.39 4.10 1xs3A1 THR 19 HB -0.02 -0.02 0.09 -0.04 4.32 4.33 1xs3A1 THR 19 HG23 -0.03 -0.03 0.18 -0.04 1.22 1.30 1xs3A1 ILE 20 H -0.04 0.37 -0.07 -0.55 8.25 7.96 1xs3A1 ILE 20 HA -0.01 0.13 0.46 -0.75 4.18 4.00 1xs3A1 ILE 20 HB -0.01 0.04 -0.04 -0.04 1.89 1.83 1xs3A1 ILE 20 HG13 -0.04 0.02 -0.14 -0.04 1.21 1.01 1xs3A1 ILE 20 HG23 -0.04 -0.04 -0.05 -0.04 0.93 0.76 1xs3A1 ILE 20 HD13 -0.15 -0.02 -0.09 -0.04 0.88 0.59 1xs3A1 ILE 20 HG12 -0.07 -0.02 0.08 -0.04 1.49 1.44 1xs3A1 ARG 21 H -0.03 0.45 -0.20 -0.55 8.46 8.12 1xs3A1 ARG 21 HA -0.00 -0.03 0.32 -0.75 4.34 3.88 1xs3A1 ARG 21 HB3 -0.02 -0.00 0.18 -0.04 1.80 1.93 1xs3A1 ARG 21 HG3 0.00 0.06 0.04 -0.04 1.67 1.73 1xs3A1 ARG 21 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 1xs3A1 ARG 21 HB2 -0.02 0.06 0.17 -0.04 1.90 2.06 1xs3A1 ARG 21 HG2 -0.00 -0.03 -0.08 -0.04 1.67 1.52 1xs3A1 ARG 21 HD2 -0.01 -0.19 0.15 -0.04 3.22 3.13 1xs3A1 LYS 22 H -0.01 0.61 -0.21 -0.55 8.42 8.25 1xs3A1 LYS 22 HA -0.00 0.03 0.45 -0.75 4.32 4.04 1xs3A1 LYS 22 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 1xs3A1 LYS 22 HG3 -0.01 0.03 0.09 -0.04 1.46 1.53 1xs3A1 LYS 22 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.61 1xs3A1 LYS 22 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 1xs3A1 LYS 22 HB2 -0.01 0.22 0.24 -0.04 1.87 2.27 1xs3A1 LYS 22 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 1xs3A1 LYS 22 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 1xs3A1 LYS 22 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.83 1xs3A1 LEU 23 H -0.01 0.52 -0.15 -0.55 8.37 8.18 1xs3A1 LEU 23 HA -0.00 0.00 0.40 -0.75 4.35 4.00 1xs3A1 LEU 23 HB3 0.00 -0.06 0.02 -0.04 1.64 1.55 1xs3A1 LEU 23 HG -0.01 0.17 0.12 -0.04 1.64 1.89 1xs3A1 LEU 23 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 1xs3A1 LEU 23 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.85 1xs3A1 LEU 23 HB2 -0.00 0.13 0.25 -0.04 1.64 1.98 1xs3A1 ILE 24 H 0.01 0.61 -0.15 -0.55 8.25 8.16 1xs3A1 ILE 24 HA 0.01 -0.02 0.45 -0.75 4.18 3.86 1xs3A1 ILE 24 HB 0.02 0.09 0.04 -0.04 1.89 2.00 1xs3A1 ILE 24 HG13 0.01 0.12 0.06 -0.04 1.21 1.37 1xs3A1 ILE 24 HG23 0.04 -0.03 -0.14 -0.04 0.93 0.76 1xs3A1 ILE 24 HD13 0.02 -0.04 -0.22 -0.04 0.88 0.60 1xs3A1 ILE 24 HG12 0.03 -0.09 -0.06 -0.04 1.49 1.33 1xs3A1 GLU 25 H 0.01 0.56 -0.11 -0.55 8.60 8.51 1xs3A1 GLU 25 HA 0.01 0.05 0.37 -0.75 4.29 3.96 1xs3A1 GLU 25 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 1xs3A1 GLU 25 HG3 0.01 0.16 0.10 -0.04 2.34 2.57 1xs3A1 GLU 25 HB2 0.00 0.05 0.25 -0.04 2.09 2.35 1xs3A1 GLU 25 HG2 0.01 -0.03 0.14 -0.04 2.34 2.42 1xs3A1 SER 26 H 0.00 0.42 -0.34 -0.55 8.46 7.99 1xs3A1 SER 26 HA -0.00 0.05 0.54 -0.75 4.49 4.32 1xs3A1 SER 26 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 1xs3A1 SER 26 HB2 -0.00 0.08 0.13 -0.04 3.95 4.11 1xs3A1 GLY 27 H 0.00 0.38 -0.05 -0.55 8.43 8.22 1xs3A1 GLY 27 HA2 -0.00 -0.05 0.44 -0.51 4.01 3.89 1xs3A1 GLY 27 HA3 -0.00 -0.09 0.36 -0.51 4.01 3.77 1xs3A1 LEU 28 H 0.00 0.61 0.07 -0.55 8.37 8.50 1xs3A1 LEU 28 HA -0.02 -0.02 0.48 -0.75 4.35 4.04 1xs3A1 LEU 28 HB3 -0.00 -0.18 0.01 -0.04 1.64 1.43 1xs3A1 LEU 28 HG -0.01 0.00 -0.00 -0.04 1.64 1.59 1xs3A1 LEU 28 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 1xs3A1 LEU 28 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.74 1xs3A1 LEU 28 HB2 0.01 0.19 -0.01 -0.04 1.64 1.78 1xs3A1 PRO 29 HA -0.00 0.19 0.46 -0.51 4.44 4.57 1xs3A1 PRO 29 HB3 -0.01 0.07 0.15 -0.04 2.02 2.20 1xs3A1 PRO 29 HG3 -0.02 0.05 0.13 -0.04 2.03 2.14 1xs3A1 PRO 29 HD3 -0.02 0.19 0.22 -0.04 3.65 4.00 1xs3A1 PRO 29 HB2 -0.01 -0.02 0.19 -0.04 2.28 2.41 1xs3A1 PRO 29 HG2 -0.01 -0.13 0.16 -0.04 2.03 2.01 1xs3A1 PRO 29 HD2 -0.02 0.00 0.20 -0.04 3.68 3.82 1xs3A1 GLU 30 H -0.00 0.06 0.09 -0.55 8.60 8.20 1xs3A1 GLU 30 HA 0.01 0.31 0.80 -0.75 4.29 4.65 1xs3A1 GLU 30 HB3 0.01 0.00 0.23 -0.04 1.99 2.19 1xs3A1 GLU 30 HG3 0.00 -0.02 -0.07 -0.04 2.34 2.21 1xs3A1 GLU 30 HB2 0.00 -0.08 0.14 -0.04 2.09 2.11 1xs3A1 GLU 30 HG2 0.00 0.08 0.03 -0.04 2.34 2.42 1xs3A1 ALA 31 H 0.01 0.18 -0.64 -0.55 8.40 7.41 1xs3A1 ALA 31 HA 0.04 0.14 0.78 -0.75 4.34 4.54 1xs3A1 ALA 31 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.37 1xs3A1 ARG 32 H 0.05 0.50 0.31 -0.55 8.46 8.77 1xs3A1 ARG 32 HA 0.02 0.19 0.93 -0.75 4.34 4.73 1xs3A1 ARG 32 HB3 0.02 -0.05 0.12 -0.04 1.80 1.85 1xs3A1 ARG 32 HG3 0.01 0.04 0.01 -0.04 1.67 1.70 1xs3A1 ARG 32 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 1xs3A1 ARG 32 HB2 0.02 0.05 0.00 -0.04 1.90 1.93 1xs3A1 ARG 32 HG2 0.02 -0.00 -0.21 -0.04 1.67 1.44 1xs3A1 ARG 32 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1xs3A1 VAL 33 H 0.02 0.27 0.16 -0.55 8.24 8.14 1xs3A1 VAL 33 HA 0.03 0.17 1.06 -0.75 4.13 4.63 1xs3A1 VAL 33 HB 0.02 0.04 0.06 -0.04 2.12 2.19 1xs3A1 VAL 33 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.76 1xs3A1 VAL 33 HG23 0.04 -0.03 -0.37 -0.04 0.95 0.55 1xs3A1 ASP 34 H 0.02 0.57 0.16 -0.55 8.40 8.60 1xs3A1 ASP 34 HA 0.01 0.14 0.92 -0.75 4.63 4.94 1xs3A1 ASP 34 HB3 0.02 -0.07 0.15 -0.04 2.70 2.75 1xs3A1 ASP 34 HB2 0.01 0.02 -0.12 -0.04 2.71 2.58 1xs3A1 VAL 35 H -0.01 0.24 0.13 -0.55 8.24 8.05 1xs3A1 VAL 35 HA 0.04 0.22 1.11 -0.75 4.13 4.75 1xs3A1 VAL 35 HB -0.09 -0.05 0.09 -0.04 2.12 2.03 1xs3A1 VAL 35 HG13 -0.25 -0.00 -0.20 -0.04 0.97 0.48 1xs3A1 VAL 35 HG23 -0.00 0.04 -0.31 -0.04 0.95 0.63 1xs3A1 GLN 36 H 0.06 0.69 0.24 -0.55 8.47 8.92 1xs3A1 GLN 36 HA -0.02 0.09 0.96 -0.75 4.36 4.63 1xs3A1 GLN 36 HB3 0.05 0.01 0.20 -0.04 2.02 2.23 1xs3A1 GLN 36 HG3 0.01 -0.00 -0.01 -0.04 2.39 2.34 1xs3A1 GLN 36 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1xs3A1 GLN 36 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1xs3A1 GLN 36 HB2 0.02 0.00 -0.09 -0.04 2.15 2.05 1xs3A1 GLN 36 HG2 0.02 0.00 0.01 -0.04 2.40 2.39 1xs3A1 GLY 37 H -0.04 0.20 0.11 -0.55 8.43 8.15 1xs3A1 GLY 37 HA2 0.01 0.08 0.32 -0.51 4.01 3.92 1xs3A1 GLY 37 HA3 0.11 0.09 0.77 -0.51 4.01 4.47 1xs3A1 GLU 38 H 0.03 0.32 0.05 -0.55 8.60 8.45 1xs3A1 GLU 38 HA -0.12 -0.05 0.41 -0.75 4.29 3.78 1xs3A1 GLU 38 HB3 -0.02 0.06 -0.18 -0.04 1.99 1.81 1xs3A1 GLU 38 HG3 -0.04 -0.05 0.18 -0.04 2.34 2.38 1xs3A1 GLU 38 HB2 -0.04 0.13 -0.33 -0.04 2.09 1.82 1xs3A1 GLU 38 HG2 -0.03 -0.07 0.14 -0.04 2.34 2.34 1xs3A1 ASP 39 H -0.06 0.08 0.13 -0.55 8.40 8.00 1xs3A1 ASP 39 HA 0.07 0.14 0.59 -0.75 4.63 4.67 1xs3A1 ASP 39 HB3 -0.01 0.04 0.01 -0.04 2.70 2.70 1xs3A1 ASP 39 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.72 1xs3A1 GLY 40 H 0.10 0.12 0.16 -0.55 8.43 8.25 1xs3A1 GLY 40 HA2 0.03 -0.15 -0.58 -0.51 4.01 2.80 1xs3A1 GLY 40 HA3 0.02 0.22 0.17 -0.51 4.01 3.91 1xs3A1 VAL 41 H 0.13 0.21 -0.21 -0.55 8.24 7.82 1xs3A1 VAL 41 HA 0.04 0.12 0.64 -0.75 4.13 4.17 1xs3A1 VAL 41 HB -0.02 0.02 -0.26 -0.04 2.12 1.82 1xs3A1 VAL 41 HG13 -0.28 0.03 0.04 -0.04 0.97 0.72 1xs3A1 VAL 41 HG23 -0.00 0.04 -0.44 -0.04 0.95 0.50 1xs3A1 HIS 42 H -0.06 0.15 0.13 -0.55 8.41 8.09 1xs3A1 HIS 42 HA -0.17 0.07 0.52 -0.75 4.63 4.30 1xs3A1 HIS 42 HB3 -0.05 -0.16 0.12 -0.04 3.20 3.07 1xs3A1 HIS 42 HD2 0.01 0.04 0.05 -0.04 6.97 7.01 1xs3A1 HIS 42 HE1 0.01 0.02 0.06 -0.04 7.75 7.79 1xs3A1 HIS 42 HB2 -0.06 0.29 0.11 -0.04 3.26 3.57 1xs3A1 PHE 43 H -0.52 0.19 0.34 -0.55 8.34 7.79 1xs3A1 PHE 43 HA -0.02 0.21 1.02 -0.75 4.62 5.08 1xs3A1 PHE 43 HB3 -0.05 -0.20 -0.00 -0.04 3.06 2.77 1xs3A1 PHE 43 HD2 -0.01 0.17 -0.24 -0.04 7.28 7.16 1xs3A1 PHE 43 HE2 0.01 -0.05 -0.03 -0.04 7.38 7.28 1xs3A1 PHE 43 HZ 0.03 0.02 -0.12 -0.04 7.32 7.20 1xs3A1 PHE 43 HB2 -0.01 0.24 0.04 -0.04 3.15 3.37 1xs3A1 GLU 44 H 0.24 0.57 0.36 -0.55 8.60 9.23 1xs3A1 GLU 44 HA 0.09 0.20 1.17 -0.75 4.29 5.00 1xs3A1 GLU 44 HB3 0.07 0.02 0.05 -0.04 1.99 2.09 1xs3A1 GLU 44 HG3 0.08 -0.04 -0.14 -0.04 2.34 2.20 1xs3A1 GLU 44 HB2 0.09 -0.02 0.22 -0.04 2.09 2.33 1xs3A1 GLU 44 HG2 0.05 0.02 -0.06 -0.04 2.34 2.31 1xs3A1 ALA 45 H 0.16 0.73 0.34 -0.55 8.40 9.09 1xs3A1 ALA 45 HA 0.11 0.26 1.26 -0.75 4.34 5.22 1xs3A1 ALA 45 HB3 0.23 -0.04 -0.01 -0.04 1.41 1.55 1xs3A1 THR 46 H 0.04 0.62 0.33 -0.55 8.28 8.73 1xs3A1 THR 46 HA 0.00 0.01 1.06 -0.75 4.39 4.71 1xs3A1 THR 46 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 1xs3A1 THR 46 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.14 1xs3A1 VAL 47 H -0.06 0.35 0.31 -0.55 8.24 8.29 1xs3A1 VAL 47 HA 0.02 0.22 1.13 -0.75 4.13 4.75 1xs3A1 VAL 47 HB -0.10 -0.01 0.04 -0.04 2.12 2.00 1xs3A1 VAL 47 HG13 0.16 -0.01 -0.20 -0.04 0.97 0.88 1xs3A1 VAL 47 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.70 1xs3A1 VAL 48 H 0.06 0.78 0.30 -0.55 8.24 8.83 1xs3A1 VAL 48 HA 0.06 0.18 0.99 -0.75 4.13 4.61 1xs3A1 VAL 48 HB 0.02 -0.01 -0.17 -0.04 2.12 1.92 1xs3A1 VAL 48 HG13 0.04 0.01 0.13 -0.04 0.97 1.11 1xs3A1 VAL 48 HG23 0.04 -0.00 -0.34 -0.04 0.95 0.60 1xs3A1 SER 49 H 0.32 0.65 0.21 -0.55 8.46 9.09 1xs3A1 SER 49 HA 0.08 0.16 0.57 -0.75 4.49 4.55 1xs3A1 SER 49 HB3 0.18 0.09 -0.36 -0.04 3.93 3.80 1xs3A1 SER 49 HB2 -0.00 0.02 0.10 -0.04 3.95 4.02 1xs3A1 PRO 50 HA 0.02 0.05 0.44 -0.51 4.44 4.45 1xs3A1 PRO 50 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 1xs3A1 PRO 50 HG3 -0.02 0.09 0.08 -0.04 2.03 2.14 1xs3A1 PRO 50 HD3 0.01 0.21 0.14 -0.04 3.65 3.97 1xs3A1 PRO 50 HB2 -0.03 0.07 0.01 -0.04 2.28 2.29 1xs3A1 PRO 50 HG2 -0.05 0.05 0.06 -0.04 2.03 2.05 1xs3A1 PRO 50 HD2 -0.02 0.12 0.21 -0.04 3.68 3.95 1xs3A1 ALA 51 H -0.20 0.12 -0.27 -0.55 8.40 7.51 1xs3A1 ALA 51 HA -0.19 0.09 0.34 -0.75 4.34 3.83 1xs3A1 ALA 51 HB3 -0.56 0.02 -0.02 -0.04 1.41 0.81 1xs3A1 PHE 52 H -0.37 0.18 -0.58 -0.55 8.34 7.01 1xs3A1 PHE 52 HA -0.02 0.12 0.42 -0.75 4.62 4.39 1xs3A1 PHE 52 HB3 -0.03 -0.00 -0.06 -0.04 3.06 2.92 1xs3A1 PHE 52 HD2 -0.02 0.14 -0.12 -0.04 7.28 7.24 1xs3A1 PHE 52 HE2 -0.02 0.02 -0.25 -0.04 7.38 7.09 1xs3A1 PHE 52 HZ -0.02 0.03 -0.15 -0.04 7.32 7.13 1xs3A1 PHE 52 HB2 -0.02 0.05 -0.29 -0.04 3.15 2.86 1xs3A1 VAL 53 H -0.01 0.34 -0.94 -0.55 8.24 7.09 1xs3A1 VAL 53 HA 0.04 -0.12 0.31 -0.75 4.13 3.61 1xs3A1 VAL 53 HB 0.00 0.06 0.16 -0.04 2.12 2.30 1xs3A1 VAL 53 HG13 -0.02 0.02 0.06 -0.04 0.97 0.99 1xs3A1 VAL 53 HG23 0.01 -0.06 -0.03 -0.04 0.95 0.82 1xs3A1 GLY 54 H 0.03 0.04 0.14 -0.55 8.43 8.09 1xs3A1 GLY 54 HA2 0.02 -0.03 0.43 -0.51 4.01 3.92 1xs3A1 GLY 54 HA3 0.01 -0.00 0.39 -0.51 4.01 3.90 1xs3A1 LYS 55 H 0.02 0.35 0.45 -0.55 8.42 8.69 1xs3A1 LYS 55 HA 0.01 0.13 0.94 -0.75 4.32 4.66 1xs3A1 LYS 55 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.69 1xs3A1 LYS 55 HG3 0.01 -0.06 -0.19 -0.04 1.46 1.19 1xs3A1 LYS 55 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 1xs3A1 LYS 55 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1xs3A1 LYS 55 HB2 0.00 -0.02 0.01 -0.04 1.87 1.82 1xs3A1 LYS 55 HG2 0.01 0.07 0.16 -0.04 1.46 1.66 1xs3A1 LYS 55 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1xs3A1 LYS 55 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 1xs3A1 ALA 56 H 0.01 0.15 0.08 -0.55 8.40 8.09 1xs3A1 ALA 56 HA 0.12 0.21 0.83 -0.75 4.34 4.74 1xs3A1 ALA 56 HB3 0.12 -0.00 0.09 -0.04 1.41 1.57 1xs3A1 PRO 57 HA 0.03 0.15 0.41 -0.51 4.44 4.51 1xs3A1 PRO 57 HB3 0.02 0.13 0.12 -0.04 2.02 2.25 1xs3A1 PRO 57 HG3 0.01 0.15 0.11 -0.04 2.03 2.26 1xs3A1 PRO 57 HD3 0.03 0.49 0.16 -0.04 3.65 4.28 1xs3A1 PRO 57 HB2 0.03 -0.16 0.12 -0.04 2.28 2.23 1xs3A1 PRO 57 HG2 0.03 -0.20 0.08 -0.04 2.03 1.89 1xs3A1 PRO 57 HD2 0.05 0.10 0.31 -0.04 3.68 4.11 1xs3A1 LEU 58 H 0.05 0.22 0.17 -0.55 8.37 8.27 1xs3A1 LEU 58 HA 0.16 0.11 0.40 -0.75 4.35 4.27 1xs3A1 LEU 58 HB3 0.07 0.04 0.00 -0.04 1.64 1.71 1xs3A1 LEU 58 HG 0.13 -0.06 0.09 -0.04 1.64 1.76 1xs3A1 LEU 58 HD13 0.11 0.02 0.03 -0.04 0.93 1.06 1xs3A1 LEU 58 HD23 0.06 0.02 -0.01 -0.04 0.89 0.91 1xs3A1 LEU 58 HB2 0.07 0.04 0.17 -0.04 1.64 1.88 1xs3A1 ALA 59 H 0.06 0.06 -0.38 -0.55 8.40 7.59 1xs3A1 ALA 59 HA 0.05 0.10 0.35 -0.75 4.34 4.08 1xs3A1 ALA 59 HB3 0.02 0.04 0.03 -0.04 1.41 1.45 1xs3A1 ARG 60 H 0.07 0.18 -0.21 -0.55 8.46 7.95 1xs3A1 ARG 60 HA 0.05 0.08 0.40 -0.75 4.34 4.12 1xs3A1 ARG 60 HB3 -0.17 -0.02 -0.10 -0.04 1.80 1.47 1xs3A1 ARG 60 HG3 -0.08 0.17 -0.15 -0.04 1.67 1.57 1xs3A1 ARG 60 HD3 -0.05 -0.13 -0.24 -0.04 3.22 2.76 1xs3A1 ARG 60 HB2 0.42 0.07 -0.10 -0.04 1.90 2.25 1xs3A1 ARG 60 HG2 0.05 -0.03 0.05 -0.04 1.67 1.70 1xs3A1 ARG 60 HD2 -0.21 0.01 -0.10 -0.04 3.22 2.88 1xs3A1 HIS 61 H 0.21 0.49 -0.20 -0.55 8.41 8.36 1xs3A1 HIS 61 HA -0.17 0.06 0.32 -0.75 4.63 4.08 1xs3A1 HIS 61 HB3 0.11 -0.02 0.03 -0.04 3.20 3.28 1xs3A1 HIS 61 HD2 -0.29 -0.04 -0.02 -0.04 6.97 6.58 1xs3A1 HIS 61 HE1 0.21 0.02 0.01 -0.04 7.75 7.94 1xs3A1 HIS 61 HB2 0.06 0.17 0.00 -0.04 3.26 3.46 1xs3A1 ARG 62 H 0.16 0.71 -0.10 -0.55 8.46 8.68 1xs3A1 ARG 62 HA 0.20 0.01 0.42 -0.75 4.34 4.22 1xs3A1 ARG 62 HB3 0.08 -0.04 -0.05 -0.04 1.80 1.76 1xs3A1 ARG 62 HG3 0.14 -0.01 0.05 -0.04 1.67 1.80 1xs3A1 ARG 62 HD3 0.07 0.00 -0.04 -0.04 3.22 3.20 1xs3A1 ARG 62 HB2 0.09 0.27 0.15 -0.04 1.90 2.37 1xs3A1 ARG 62 HG2 0.12 -0.04 0.02 -0.04 1.67 1.73 1xs3A1 ARG 62 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.22 1xs3A1 MET 63 H 0.07 0.42 -0.35 -0.55 8.47 8.06 1xs3A1 MET 63 HA 0.04 -0.00 0.36 -0.75 4.52 4.17 1xs3A1 MET 63 HB3 0.03 -0.04 -0.04 -0.04 2.03 1.93 1xs3A1 MET 63 HG3 0.00 -0.09 -0.06 -0.04 2.56 2.37 1xs3A1 MET 63 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 1xs3A1 MET 63 HB2 0.05 0.06 0.25 -0.04 2.15 2.47 1xs3A1 MET 63 HG2 0.03 0.05 0.11 -0.04 2.63 2.78 1xs3A1 VAL 64 H 0.02 0.59 -0.24 -0.55 8.24 8.06 1xs3A1 VAL 64 HA 0.04 0.05 0.39 -0.75 4.13 3.85 1xs3A1 VAL 64 HB -0.06 -0.04 -0.09 -0.04 2.12 1.89 1xs3A1 VAL 64 HG13 0.20 -0.02 -0.07 -0.04 0.97 1.04 1xs3A1 VAL 64 HG23 -0.41 0.05 0.06 -0.04 0.95 0.62 1xs3A1 TYR 65 H -0.15 0.50 -0.17 -0.55 8.29 7.92 1xs3A1 TYR 65 HA 0.02 0.04 0.32 -0.75 4.56 4.19 1xs3A1 TYR 65 HB3 -0.04 -0.11 -0.02 -0.04 2.98 2.78 1xs3A1 TYR 65 HD2 -0.14 -0.06 -0.16 -0.04 7.15 6.75 1xs3A1 TYR 65 HE2 -0.82 -0.03 -0.09 -0.04 6.85 5.86 1xs3A1 TYR 65 HB2 -0.04 0.06 0.15 -0.04 3.06 3.19 1xs3A1 ALA 66 H 0.11 0.70 -0.27 -0.55 8.40 8.39 1xs3A1 ALA 66 HA 0.07 -0.07 0.52 -0.75 4.34 4.11 1xs3A1 ALA 66 HB3 0.05 0.05 0.05 -0.04 1.41 1.53 1xs3A1 THR 67 H 0.05 0.59 -0.07 -0.55 8.28 8.30 1xs3A1 THR 67 HA 0.03 0.04 0.42 -0.75 4.39 4.13 1xs3A1 THR 67 HB 0.03 0.15 0.14 -0.04 4.32 4.60 1xs3A1 THR 67 HG23 0.04 0.03 -0.09 -0.04 1.22 1.16 1xs3A1 LEU 68 H 0.08 0.39 -0.54 -0.55 8.37 7.75 1xs3A1 LEU 68 HA 0.01 0.04 0.49 -0.75 4.35 4.14 1xs3A1 LEU 68 HB3 0.17 -0.08 -0.06 -0.04 1.64 1.63 1xs3A1 LEU 68 HG 0.03 -0.09 -0.12 -0.04 1.64 1.42 1xs3A1 LEU 68 HD13 0.04 0.02 -0.22 -0.04 0.93 0.73 1xs3A1 LEU 68 HD23 0.15 -0.03 -0.18 -0.04 0.89 0.79 1xs3A1 LEU 68 HB2 0.15 0.21 0.01 -0.04 1.64 1.98 1xs3A1 GLY 69 H 0.05 0.34 -0.80 -0.55 8.43 7.49 1xs3A1 GLY 69 HA2 0.04 -0.01 0.35 -0.51 4.01 3.89 1xs3A1 GLY 69 HA3 0.02 0.02 0.27 -0.51 4.01 3.81 1xs3A1 GLU 70 H 0.09 0.25 0.09 -0.55 8.60 8.49 1xs3A1 GLU 70 HA 0.22 0.22 0.86 -0.75 4.29 4.84 1xs3A1 GLU 70 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 1xs3A1 GLU 70 HG3 -0.04 0.05 -0.00 -0.04 2.34 2.31 1xs3A1 GLU 70 HB2 0.18 0.13 -0.02 -0.04 2.09 2.33 1xs3A1 GLU 70 HG2 -0.05 -0.09 -0.09 -0.04 2.34 2.06 1xs3A1 LEU 71 H 0.02 0.19 0.13 -0.55 8.37 8.16 1xs3A1 LEU 71 HA -0.02 0.14 0.65 -0.75 4.35 4.36 1xs3A1 LEU 71 HB3 -0.01 0.07 0.12 -0.04 1.64 1.77 1xs3A1 LEU 71 HG -0.06 0.06 -0.00 -0.04 1.64 1.59 1xs3A1 LEU 71 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 1xs3A1 LEU 71 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 1xs3A1 LEU 71 HB2 -0.00 0.01 0.07 -0.04 1.64 1.68 1xs3A1 MET 72 H 0.03 0.02 -0.57 -0.55 8.47 7.40 1xs3A1 MET 72 HA 0.01 0.18 0.49 -0.75 4.52 4.45 1xs3A1 MET 72 HB3 0.01 0.06 -0.11 -0.04 2.03 1.95 1xs3A1 MET 72 HG3 0.00 0.03 0.08 -0.04 2.56 2.64 1xs3A1 MET 72 HE3 0.00 0.00 -0.00 -0.04 2.10 2.07 1xs3A1 MET 72 HB2 0.02 -0.04 0.02 -0.04 2.15 2.10 1xs3A1 MET 72 HG2 0.01 0.02 -0.01 -0.04 2.63 2.61 1xs3A1 GLY 73 H 0.02 -0.03 -0.41 -0.55 8.43 7.46 1xs3A1 GLY 73 HA2 0.01 0.28 0.85 -0.51 4.01 4.64 1xs3A1 GLY 73 HA3 0.02 -0.08 0.14 -0.51 4.01 3.58 1xs3A1 GLY 74 H 0.01 -0.02 0.10 -0.55 8.43 7.97 1xs3A1 GLY 74 HA2 -0.03 0.05 0.29 -0.51 4.01 3.81 1xs3A1 GLY 74 HA3 -0.01 0.24 0.88 -0.51 4.01 4.61 1xs3A1 ALA 75 H 0.01 0.17 0.25 -0.55 8.40 8.28 1xs3A1 ALA 75 HA 0.01 -0.02 -0.03 -0.75 4.34 3.55 1xs3A1 ALA 75 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1xs3A1 ILE 76 H -0.02 0.02 -0.16 -0.55 8.25 7.54 1xs3A1 ILE 76 HA -0.12 0.21 0.56 -0.75 4.18 4.08 1xs3A1 ILE 76 HB 0.03 -0.06 0.02 -0.04 1.89 1.84 1xs3A1 ILE 76 HG13 0.03 0.04 -0.03 -0.04 1.21 1.20 1xs3A1 ILE 76 HG23 0.02 -0.00 0.08 -0.04 0.93 0.99 1xs3A1 ILE 76 HD13 0.15 -0.03 0.06 -0.04 0.88 1.03 1xs3A1 ILE 76 HG12 0.02 0.07 0.01 -0.04 1.49 1.56 1xs3A1 HIS 77 H -0.05 0.19 0.13 -0.55 8.41 8.12 1xs3A1 HIS 77 HA -0.10 0.11 0.36 -0.75 4.63 4.25 1xs3A1 HIS 77 HB3 -0.06 0.04 0.13 -0.04 3.20 3.26 1xs3A1 HIS 77 HD2 -0.07 0.01 0.03 -0.04 6.97 6.89 1xs3A1 HIS 77 HE1 -0.03 0.02 0.01 -0.04 7.75 7.71 1xs3A1 HIS 77 HB2 -0.05 -0.01 0.08 -0.04 3.26 3.24 1xs3A1 ALA 78 H -0.01 -0.09 -0.89 -0.55 8.40 6.87 1xs3A1 ALA 78 HA -0.02 0.14 0.42 -0.75 4.34 4.12 1xs3A1 ALA 78 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.41 1xs3A1 LEU 79 H -0.09 0.52 -0.68 -0.55 8.37 7.57 1xs3A1 LEU 79 HA -0.28 0.19 0.89 -0.75 4.35 4.40 1xs3A1 LEU 79 HB3 -0.21 -0.03 0.02 -0.04 1.64 1.38 1xs3A1 LEU 79 HG -0.35 -0.07 -0.06 -0.04 1.64 1.12 1xs3A1 LEU 79 HD13 -0.22 0.02 -0.13 -0.04 0.93 0.56 1xs3A1 LEU 79 HD23 -1.37 0.01 0.07 -0.04 0.89 -0.44 1xs3A1 LEU 79 HB2 -0.27 0.08 -0.02 -0.04 1.64 1.39 1xs3A1 GLN 80 H -0.11 0.50 0.32 -0.55 8.47 8.63 1xs3A1 GLN 80 HA 0.01 0.16 0.93 -0.75 4.36 4.71 1xs3A1 GLN 80 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 1xs3A1 GLN 80 HG3 0.00 0.05 -0.10 -0.04 2.39 2.30 1xs3A1 GLN 80 HE21 -0.01 -0.01 -0.16 -0.04 6.97 6.75 1xs3A1 GLN 80 HE22 -0.01 0.01 -0.16 -0.04 7.69 7.50 1xs3A1 GLN 80 HB2 0.02 -0.01 0.20 -0.04 2.15 2.31 1xs3A1 GLN 80 HG2 0.01 -0.02 -0.06 -0.04 2.40 2.30 1xs3A1 LEU 81 H 0.08 0.27 0.16 -0.55 8.37 8.32 1xs3A1 LEU 81 HA 0.06 0.44 0.98 -0.75 4.35 5.07 1xs3A1 LEU 81 HB3 0.25 -0.04 0.04 -0.04 1.64 1.85 1xs3A1 LEU 81 HG -0.04 0.09 0.03 -0.04 1.64 1.69 1xs3A1 LEU 81 HD13 -0.17 -0.02 -0.14 -0.04 0.93 0.56 1xs3A1 LEU 81 HD23 -0.13 -0.03 -0.28 -0.04 0.89 0.40 1xs3A1 LEU 81 HB2 0.20 -0.00 -0.16 -0.04 1.64 1.63 1xs3A1 LYS 82 H -0.02 0.27 0.28 -0.55 8.42 8.40 1xs3A1 LYS 82 HA -0.05 0.17 1.00 -0.75 4.32 4.69 1xs3A1 LYS 82 HB3 -0.04 0.03 -0.00 -0.04 1.79 1.73 1xs3A1 LYS 82 HG3 -0.01 0.02 -0.08 -0.04 1.46 1.36 1xs3A1 LYS 82 HD3 0.02 0.03 -0.64 -0.04 1.68 1.05 1xs3A1 LYS 82 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.84 1xs3A1 LYS 82 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.86 1xs3A1 LYS 82 HG2 0.00 -0.04 -0.21 -0.04 1.46 1.18 1xs3A1 LYS 82 HD2 -0.01 0.03 0.01 -0.04 1.69 1.69 1xs3A1 LYS 82 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1xs3A1 THR 83 H -0.17 0.18 0.12 -0.55 8.28 7.86 1xs3A1 THR 83 HA -0.56 0.35 1.03 -0.75 4.39 4.46 1xs3A1 THR 83 HB -1.99 -0.02 -0.03 -0.04 4.32 2.25 1xs3A1 THR 83 HG23 -0.49 0.01 -0.20 -0.04 1.22 0.51 1xs3A1 LEU 84 H -0.15 0.45 0.27 -0.55 8.37 8.39 1xs3A1 LEU 84 HA -0.01 0.20 0.92 -0.75 4.35 4.72 1xs3A1 LEU 84 HB3 0.01 -0.00 0.04 -0.04 1.64 1.64 1xs3A1 LEU 84 HG -0.05 -0.05 -0.35 -0.04 1.64 1.15 1xs3A1 LEU 84 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 1xs3A1 LEU 84 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90 1xs3A1 LEU 84 HB2 -0.02 0.05 -0.01 -0.04 1.64 1.62 1xs3A1 THR 85 H 0.04 0.10 0.10 -0.55 8.28 7.98 1xs3A1 THR 85 HA 0.11 0.34 0.27 -0.75 4.39 4.36 1xs3A1 THR 85 HB 0.03 -0.18 0.03 -0.04 4.32 4.16 1xs3A1 THR 85 HG23 0.05 0.03 -0.01 -0.04 1.22 1.26 1xs3A1 PRO 86 HA 0.04 0.17 0.26 -0.51 4.44 4.40 1xs3A1 PRO 86 HB3 0.03 0.09 0.02 -0.04 2.02 2.11 1xs3A1 PRO 86 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 1xs3A1 PRO 86 HD3 0.05 0.02 -0.59 -0.04 3.65 3.09 1xs3A1 PRO 86 HB2 0.02 0.10 -0.03 -0.04 2.28 2.32 1xs3A1 PRO 86 HG2 0.02 0.05 0.01 -0.04 2.03 2.07 1xs3A1 PRO 86 HD2 0.04 0.09 0.10 -0.04 3.68 3.86 1xs3A1 ASP 87 H 0.02 0.03 -0.35 -0.55 8.40 7.56 1xs3A1 ASP 87 HA 0.01 0.19 0.51 -0.75 4.63 4.58 1xs3A1 ASP 87 HB3 0.01 0.06 -0.03 -0.04 2.70 2.70 1xs3A1 ASP 87 HB2 0.01 -0.07 0.03 -0.04 2.71 2.64 1xs3A1 GLU 88 H 0.02 0.10 -0.47 -0.55 8.60 7.71 1xs3A1 GLU 88 HA 0.01 0.13 0.47 -0.75 4.29 4.15 1xs3A1 GLU 88 HB3 0.01 0.01 0.13 -0.04 1.99 2.09 1xs3A1 GLU 88 HG3 0.01 -0.09 0.05 -0.04 2.34 2.27 1xs3A1 GLU 88 HB2 0.01 0.10 -0.01 -0.04 2.09 2.15 1xs3A1 GLU 88 HG2 0.02 -0.15 -0.05 -0.04 2.34 2.12 1xs3A1 ALA 89 H 0.01 0.15 -1.20 -0.55 8.40 6.82 1xs3A1 ALA 89 HA 0.01 0.20 0.60 -0.75 4.34 4.40 1xs3A1 ALA 89 HB3 0.02 0.02 -0.04 -0.04 1.41 1.36