============================================================================= 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 -4.411 10.189 -12.190 -99.200 -91.000 PHE 34 1.000 -1.179 6.316 -5.277 -99.200 -91.000 PHE 43 1.000 -3.992 -7.811 0.848 -99.200 -91.000 HIS 52 0.900 -9.120 -1.456 0.989 -99.200 -91.000 TYR 56 0.840 -6.440 1.799 0.462 -99.200 -91.000 HIS 68 0.900 -12.789 9.780 -6.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xs3A12 MET 10 HA -0.00 -0.04 0.15 -0.75 4.52 3.87 1xs3A12 MET 10 HB3 -0.00 -0.01 0.18 -0.04 2.03 2.16 1xs3A12 MET 10 HG3 -0.00 0.01 0.04 -0.04 2.56 2.57 1xs3A12 MET 10 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1xs3A12 MET 10 HB2 -0.00 0.01 0.06 -0.04 2.15 2.18 1xs3A12 MET 10 HG2 -0.00 -0.01 0.05 -0.04 2.63 2.63 1xs3A12 ARG 11 H -0.00 0.24 0.05 -0.55 8.46 8.19 1xs3A12 ARG 11 HA -0.00 0.22 0.90 -0.75 4.34 4.70 1xs3A12 ARG 11 HB3 -0.00 -0.06 0.25 -0.04 1.80 1.95 1xs3A12 ARG 11 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.68 1xs3A12 ARG 11 HD3 -0.00 0.04 -0.20 -0.04 3.22 3.01 1xs3A12 ARG 11 HB2 -0.00 0.05 0.08 -0.04 1.90 1.99 1xs3A12 ARG 11 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.64 1xs3A12 ARG 11 HD2 -0.00 0.23 -0.73 -0.04 3.22 2.68 1xs3A12 LYS 12 H -0.01 0.17 -0.20 -0.55 8.42 7.83 1xs3A12 LYS 12 HA -0.01 0.09 0.51 -0.75 4.32 4.16 1xs3A12 LYS 12 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 1xs3A12 LYS 12 HG3 -0.01 0.12 0.10 -0.04 1.46 1.63 1xs3A12 LYS 12 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1xs3A12 LYS 12 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1xs3A12 LYS 12 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 1xs3A12 LYS 12 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.47 1xs3A12 LYS 12 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1xs3A12 LYS 12 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1xs3A12 ARG 13 H -0.01 0.34 -0.83 -0.55 8.46 7.41 1xs3A12 ARG 13 HA -0.01 0.06 0.48 -0.75 4.34 4.12 1xs3A12 ARG 13 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.70 1xs3A12 ARG 13 HG3 -0.00 0.01 -0.03 -0.04 1.67 1.60 1xs3A12 ARG 13 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.15 1xs3A12 ARG 13 HB2 -0.01 0.04 0.12 -0.04 1.90 2.01 1xs3A12 ARG 13 HG2 -0.01 0.01 0.00 -0.04 1.67 1.63 1xs3A12 ARG 13 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 1xs3A12 PRO 14 HA -0.02 0.12 0.45 -0.51 4.44 4.47 1xs3A12 PRO 14 HB3 -0.03 0.10 0.21 -0.04 2.02 2.26 1xs3A12 PRO 14 HG3 -0.02 0.14 0.11 -0.04 2.03 2.22 1xs3A12 PRO 14 HD3 -0.01 0.13 0.19 -0.04 3.65 3.91 1xs3A12 PRO 14 HB2 -0.04 -0.34 0.17 -0.04 2.28 2.03 1xs3A12 PRO 14 HG2 -0.02 -0.07 -0.01 -0.04 2.03 1.89 1xs3A12 PRO 14 HD2 -0.01 0.19 0.23 -0.04 3.68 4.05 1xs3A12 LEU 15 H -0.04 -0.00 0.22 -0.55 8.37 8.01 1xs3A12 LEU 15 HA -0.03 0.34 0.96 -0.75 4.35 4.87 1xs3A12 LEU 15 HB3 -0.03 0.05 0.03 -0.04 1.64 1.65 1xs3A12 LEU 15 HG -0.02 0.00 0.01 -0.04 1.64 1.60 1xs3A12 LEU 15 HD13 -0.02 0.05 0.02 -0.04 0.93 0.95 1xs3A12 LEU 15 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.68 1xs3A12 LEU 15 HB2 -0.03 -0.09 0.20 -0.04 1.64 1.68 1xs3A12 ASP 16 H -0.06 0.12 0.24 -0.55 8.40 8.15 1xs3A12 ASP 16 HA -0.07 0.19 0.58 -0.75 4.63 4.58 1xs3A12 ASP 16 HB3 -0.16 0.03 -0.00 -0.04 2.70 2.53 1xs3A12 ASP 16 HB2 -0.09 -0.01 0.14 -0.04 2.71 2.71 1xs3A12 ALA 17 H -0.08 -0.01 -0.02 -0.55 8.40 7.75 1xs3A12 ALA 17 HA -0.09 0.12 0.38 -0.75 4.34 4.00 1xs3A12 ALA 17 HB3 -0.05 0.02 0.07 -0.04 1.41 1.40 1xs3A12 GLU 18 H -0.04 -0.01 -0.42 -0.55 8.60 7.58 1xs3A12 GLU 18 HA -0.02 0.12 0.39 -0.75 4.29 4.03 1xs3A12 GLU 18 HB3 -0.02 0.06 -0.03 -0.04 1.99 1.95 1xs3A12 GLU 18 HG3 -0.03 -0.26 -0.36 -0.04 2.34 1.65 1xs3A12 GLU 18 HB2 -0.02 0.02 -0.06 -0.04 2.09 1.99 1xs3A12 GLU 18 HG2 -0.02 0.41 -0.15 -0.04 2.34 2.54 1xs3A12 THR 19 H -0.03 0.31 -0.29 -0.55 8.28 7.72 1xs3A12 THR 19 HA -0.02 0.05 0.36 -0.75 4.39 4.03 1xs3A12 THR 19 HB -0.02 0.05 0.13 -0.04 4.32 4.44 1xs3A12 THR 19 HG23 -0.04 -0.04 0.14 -0.04 1.22 1.24 1xs3A12 ILE 20 H -0.04 0.45 -0.20 -0.55 8.25 7.91 1xs3A12 ILE 20 HA -0.02 0.09 0.43 -0.75 4.18 3.94 1xs3A12 ILE 20 HB -0.02 -0.02 -0.09 -0.04 1.89 1.71 1xs3A12 ILE 20 HG13 -0.03 -0.03 -0.18 -0.04 1.21 0.92 1xs3A12 ILE 20 HG23 -0.06 0.01 0.07 -0.04 0.93 0.91 1xs3A12 ILE 20 HD13 -0.13 -0.05 -0.15 -0.04 0.88 0.51 1xs3A12 ILE 20 HG12 -0.06 0.02 0.22 -0.04 1.49 1.63 1xs3A12 ARG 21 H -0.02 0.51 -0.25 -0.55 8.46 8.14 1xs3A12 ARG 21 HA 0.00 -0.05 0.34 -0.75 4.34 3.88 1xs3A12 ARG 21 HB3 -0.01 -0.01 0.24 -0.04 1.80 1.99 1xs3A12 ARG 21 HG3 0.00 0.22 0.10 -0.04 1.67 1.95 1xs3A12 ARG 21 HD3 -0.00 -0.09 0.06 -0.04 3.22 3.14 1xs3A12 ARG 21 HB2 -0.01 -0.04 0.14 -0.04 1.90 1.95 1xs3A12 ARG 21 HG2 0.00 -0.04 -0.21 -0.04 1.67 1.38 1xs3A12 ARG 21 HD2 0.00 0.02 0.07 -0.04 3.22 3.27 1xs3A12 LYS 22 H -0.01 0.74 -0.09 -0.55 8.42 8.51 1xs3A12 LYS 22 HA -0.00 0.03 0.42 -0.75 4.32 4.02 1xs3A12 LYS 22 HB3 -0.01 0.14 0.14 -0.04 1.79 2.01 1xs3A12 LYS 22 HG3 -0.00 -0.05 -0.31 -0.04 1.46 1.06 1xs3A12 LYS 22 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.53 1xs3A12 LYS 22 HE3 -0.01 0.02 0.05 -0.04 2.99 3.01 1xs3A12 LYS 22 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.84 1xs3A12 LYS 22 HG2 -0.01 0.24 0.13 -0.04 1.46 1.78 1xs3A12 LYS 22 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1xs3A12 LYS 22 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1xs3A12 LEU 23 H -0.01 0.47 -0.28 -0.55 8.37 8.01 1xs3A12 LEU 23 HA -0.00 -0.00 0.39 -0.75 4.35 3.98 1xs3A12 LEU 23 HB3 0.00 -0.07 0.00 -0.04 1.64 1.53 1xs3A12 LEU 23 HG -0.01 0.15 0.10 -0.04 1.64 1.84 1xs3A12 LEU 23 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 1xs3A12 LEU 23 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.84 1xs3A12 LEU 23 HB2 -0.00 0.13 0.24 -0.04 1.64 1.96 1xs3A12 ILE 24 H 0.01 0.61 -0.14 -0.55 8.25 8.17 1xs3A12 ILE 24 HA 0.01 -0.00 0.45 -0.75 4.18 3.89 1xs3A12 ILE 24 HB 0.02 0.09 0.06 -0.04 1.89 2.02 1xs3A12 ILE 24 HG13 0.01 0.10 0.06 -0.04 1.21 1.34 1xs3A12 ILE 24 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.75 1xs3A12 ILE 24 HD13 0.02 -0.03 -0.18 -0.04 0.88 0.65 1xs3A12 ILE 24 HG12 0.03 -0.09 -0.05 -0.04 1.49 1.34 1xs3A12 GLU 25 H 0.01 0.61 -0.07 -0.55 8.60 8.60 1xs3A12 GLU 25 HA 0.01 0.07 0.38 -0.75 4.29 3.99 1xs3A12 GLU 25 HB3 0.01 -0.02 0.04 -0.04 1.99 1.97 1xs3A12 GLU 25 HG3 0.01 0.17 0.09 -0.04 2.34 2.57 1xs3A12 GLU 25 HB2 0.00 0.02 0.21 -0.04 2.09 2.28 1xs3A12 GLU 25 HG2 0.01 0.02 0.15 -0.04 2.34 2.48 1xs3A12 SER 26 H 0.00 0.40 -0.42 -0.55 8.46 7.90 1xs3A12 SER 26 HA 0.00 0.07 0.59 -0.75 4.49 4.40 1xs3A12 SER 26 HB3 -0.00 -0.08 -0.02 -0.04 3.93 3.78 1xs3A12 SER 26 HB2 -0.00 0.15 0.18 -0.04 3.95 4.23 1xs3A12 GLY 27 H 0.00 0.42 -0.00 -0.55 8.43 8.30 1xs3A12 GLY 27 HA2 -0.00 -0.04 0.44 -0.51 4.01 3.90 1xs3A12 GLY 27 HA3 -0.00 -0.07 0.35 -0.51 4.01 3.78 1xs3A12 LEU 28 H 0.00 0.64 -0.20 -0.55 8.37 8.26 1xs3A12 LEU 28 HA -0.02 0.05 0.75 -0.75 4.35 4.38 1xs3A12 LEU 28 HB3 -0.00 -0.20 -0.01 -0.04 1.64 1.38 1xs3A12 LEU 28 HG 0.00 -0.10 -0.09 -0.04 1.64 1.41 1xs3A12 LEU 28 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.80 1xs3A12 LEU 28 HD23 -0.00 0.07 -0.12 -0.04 0.89 0.80 1xs3A12 LEU 28 HB2 0.01 0.23 -0.00 -0.04 1.64 1.84 1xs3A12 PRO 29 HA -0.00 0.17 0.45 -0.51 4.44 4.55 1xs3A12 PRO 29 HB3 -0.01 0.07 0.14 -0.04 2.02 2.18 1xs3A12 PRO 29 HG3 -0.02 0.05 0.12 -0.04 2.03 2.14 1xs3A12 PRO 29 HD3 -0.02 0.19 0.21 -0.04 3.65 3.99 1xs3A12 PRO 29 HB2 -0.01 -0.01 0.18 -0.04 2.28 2.41 1xs3A12 PRO 29 HG2 -0.01 -0.13 0.16 -0.04 2.03 2.01 1xs3A12 PRO 29 HD2 -0.02 0.02 0.20 -0.04 3.68 3.83 1xs3A12 GLU 30 H -0.00 0.05 0.09 -0.55 8.60 8.20 1xs3A12 GLU 30 HA 0.01 0.32 0.83 -0.75 4.29 4.69 1xs3A12 GLU 30 HB3 0.01 0.00 0.23 -0.04 1.99 2.19 1xs3A12 GLU 30 HG3 0.00 -0.04 -0.06 -0.04 2.34 2.20 1xs3A12 GLU 30 HB2 0.00 -0.08 0.13 -0.04 2.09 2.10 1xs3A12 GLU 30 HG2 0.00 0.12 0.01 -0.04 2.34 2.43 1xs3A12 ALA 31 H 0.01 0.16 -0.54 -0.55 8.40 7.48 1xs3A12 ALA 31 HA 0.04 0.18 0.78 -0.75 4.34 4.58 1xs3A12 ALA 31 HB3 0.04 -0.02 -0.04 -0.04 1.41 1.35 1xs3A12 ARG 32 H 0.05 0.51 0.35 -0.55 8.46 8.81 1xs3A12 ARG 32 HA 0.02 0.19 0.91 -0.75 4.34 4.71 1xs3A12 ARG 32 HB3 0.02 -0.06 0.14 -0.04 1.80 1.86 1xs3A12 ARG 32 HG3 0.01 0.04 0.02 -0.04 1.67 1.70 1xs3A12 ARG 32 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1xs3A12 ARG 32 HB2 0.02 0.06 0.04 -0.04 1.90 1.98 1xs3A12 ARG 32 HG2 0.01 -0.00 -0.16 -0.04 1.67 1.48 1xs3A12 ARG 32 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1xs3A12 VAL 33 H 0.02 0.27 0.18 -0.55 8.24 8.16 1xs3A12 VAL 33 HA 0.02 0.22 1.08 -0.75 4.13 4.70 1xs3A12 VAL 33 HB 0.02 0.04 0.05 -0.04 2.12 2.18 1xs3A12 VAL 33 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.76 1xs3A12 VAL 33 HG23 0.05 -0.00 -0.30 -0.04 0.95 0.65 1xs3A12 ASP 34 H 0.02 0.55 0.18 -0.55 8.40 8.61 1xs3A12 ASP 34 HA 0.01 0.14 0.93 -0.75 4.63 4.96 1xs3A12 ASP 34 HB3 0.02 -0.03 -0.02 -0.04 2.70 2.63 1xs3A12 ASP 34 HB2 0.01 0.07 0.10 -0.04 2.71 2.86 1xs3A12 VAL 35 H 0.00 0.23 0.16 -0.55 8.24 8.08 1xs3A12 VAL 35 HA 0.06 0.40 1.20 -0.75 4.13 5.03 1xs3A12 VAL 35 HB -0.05 -0.07 0.07 -0.04 2.12 2.02 1xs3A12 VAL 35 HG13 -0.10 0.01 -0.23 -0.04 0.97 0.60 1xs3A12 VAL 35 HG23 0.01 0.03 -0.29 -0.04 0.95 0.66 1xs3A12 GLN 36 H 0.08 0.71 0.30 -0.55 8.47 9.02 1xs3A12 GLN 36 HA -0.01 0.09 0.98 -0.75 4.36 4.67 1xs3A12 GLN 36 HB3 0.02 0.01 0.05 -0.04 2.02 2.05 1xs3A12 GLN 36 HG3 0.02 0.01 -0.04 -0.04 2.39 2.33 1xs3A12 GLN 36 HE21 -0.00 0.07 0.07 -0.04 6.97 7.07 1xs3A12 GLN 36 HE22 -0.01 -0.03 0.08 -0.04 7.69 7.69 1xs3A12 GLN 36 HB2 0.04 0.03 0.16 -0.04 2.15 2.34 1xs3A12 GLN 36 HG2 0.01 0.04 -0.32 -0.04 2.40 2.09 1xs3A12 GLY 37 H -0.03 0.19 0.19 -0.55 8.43 8.23 1xs3A12 GLY 37 HA2 -0.02 0.07 0.30 -0.51 4.01 3.85 1xs3A12 GLY 37 HA3 0.08 0.18 0.87 -0.51 4.01 4.63 1xs3A12 GLU 38 H 0.04 0.29 0.05 -0.55 8.60 8.43 1xs3A12 GLU 38 HA -0.13 0.04 0.63 -0.75 4.29 4.08 1xs3A12 GLU 38 HB3 -0.03 0.04 0.14 -0.04 1.99 2.10 1xs3A12 GLU 38 HG3 -0.04 0.03 -0.23 -0.04 2.34 2.07 1xs3A12 GLU 38 HB2 -0.02 0.01 -0.11 -0.04 2.09 1.93 1xs3A12 GLU 38 HG2 -0.05 -0.09 0.19 -0.04 2.34 2.35 1xs3A12 ASP 39 H -0.05 0.12 0.14 -0.55 8.40 8.06 1xs3A12 ASP 39 HA 0.03 0.20 0.70 -0.75 4.63 4.81 1xs3A12 ASP 39 HB3 0.01 -0.01 -0.09 -0.04 2.70 2.57 1xs3A12 ASP 39 HB2 -0.02 -0.01 0.09 -0.04 2.71 2.73 1xs3A12 GLY 40 H 0.13 0.15 0.04 -0.55 8.43 8.20 1xs3A12 GLY 40 HA2 0.06 -0.06 -0.45 -0.51 4.01 3.04 1xs3A12 GLY 40 HA3 0.04 0.19 0.17 -0.51 4.01 3.90 1xs3A12 VAL 41 H 0.15 0.09 -0.80 -0.55 8.24 7.13 1xs3A12 VAL 41 HA 0.05 0.21 0.84 -0.75 4.13 4.47 1xs3A12 VAL 41 HB -0.09 0.01 -0.04 -0.04 2.12 1.96 1xs3A12 VAL 41 HG13 0.01 0.04 -0.18 -0.04 0.97 0.80 1xs3A12 VAL 41 HG23 0.05 0.09 -0.35 -0.04 0.95 0.70 1xs3A12 HIS 42 H 0.05 0.13 0.11 -0.55 8.41 8.15 1xs3A12 HIS 42 HA -0.22 0.10 0.56 -0.75 4.63 4.32 1xs3A12 HIS 42 HB3 -0.12 -0.12 0.16 -0.04 3.20 3.08 1xs3A12 HIS 42 HD2 -0.02 -0.02 0.12 -0.04 6.97 7.00 1xs3A12 HIS 42 HE1 -0.01 -0.01 0.04 -0.04 7.75 7.73 1xs3A12 HIS 42 HB2 -0.14 0.33 0.18 -0.04 3.26 3.60 1xs3A12 PHE 43 H -0.61 0.20 0.35 -0.55 8.34 7.72 1xs3A12 PHE 43 HA -0.08 0.21 1.06 -0.75 4.62 5.07 1xs3A12 PHE 43 HB3 -0.07 -0.25 0.02 -0.04 3.06 2.73 1xs3A12 PHE 43 HD2 -0.02 0.10 -0.19 -0.04 7.28 7.13 1xs3A12 PHE 43 HE2 0.02 -0.09 -0.02 -0.04 7.38 7.25 1xs3A12 PHE 43 HZ 0.02 -0.04 -0.12 -0.04 7.32 7.14 1xs3A12 PHE 43 HB2 -0.03 0.12 -0.02 -0.04 3.15 3.18 1xs3A12 GLU 44 H 0.20 0.56 0.36 -0.55 8.60 9.17 1xs3A12 GLU 44 HA 0.06 0.11 1.10 -0.75 4.29 4.81 1xs3A12 GLU 44 HB3 0.05 0.03 0.01 -0.04 1.99 2.05 1xs3A12 GLU 44 HG3 0.07 -0.10 0.20 -0.04 2.34 2.47 1xs3A12 GLU 44 HB2 0.05 0.02 0.01 -0.04 2.09 2.13 1xs3A12 GLU 44 HG2 0.07 0.09 0.23 -0.04 2.34 2.69 1xs3A12 ALA 45 H 0.11 0.63 0.33 -0.55 8.40 8.93 1xs3A12 ALA 45 HA 0.10 0.28 1.18 -0.75 4.34 5.14 1xs3A12 ALA 45 HB3 0.21 -0.03 -0.00 -0.04 1.41 1.54 1xs3A12 THR 46 H 0.04 0.85 0.31 -0.55 8.28 8.93 1xs3A12 THR 46 HA -0.01 0.04 1.10 -0.75 4.39 4.76 1xs3A12 THR 46 HB 0.01 0.01 0.16 -0.04 4.32 4.46 1xs3A12 THR 46 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 1xs3A12 VAL 47 H -0.08 0.36 0.28 -0.55 8.24 8.25 1xs3A12 VAL 47 HA 0.01 0.25 1.13 -0.75 4.13 4.77 1xs3A12 VAL 47 HB -0.16 -0.02 0.04 -0.04 2.12 1.94 1xs3A12 VAL 47 HG13 0.19 -0.00 -0.17 -0.04 0.97 0.95 1xs3A12 VAL 47 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.69 1xs3A12 VAL 48 H 0.06 0.75 0.30 -0.55 8.24 8.81 1xs3A12 VAL 48 HA 0.05 0.16 1.01 -0.75 4.13 4.59 1xs3A12 VAL 48 HB 0.02 0.01 -0.12 -0.04 2.12 1.99 1xs3A12 VAL 48 HG13 0.04 0.01 0.18 -0.04 0.97 1.15 1xs3A12 VAL 48 HG23 0.03 -0.00 -0.15 -0.04 0.95 0.79 1xs3A12 SER 49 H 0.26 0.67 0.23 -0.55 8.46 9.08 1xs3A12 SER 49 HA 0.08 0.15 0.48 -0.75 4.49 4.44 1xs3A12 SER 49 HB3 0.15 0.15 -0.32 -0.04 3.93 3.87 1xs3A12 SER 49 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 1xs3A12 PRO 50 HA 0.03 0.03 0.45 -0.51 4.44 4.43 1xs3A12 PRO 50 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 1xs3A12 PRO 50 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1xs3A12 PRO 50 HD3 0.02 0.19 0.17 -0.04 3.65 3.99 1xs3A12 PRO 50 HB2 -0.02 0.07 0.02 -0.04 2.28 2.30 1xs3A12 PRO 50 HG2 -0.04 0.06 0.05 -0.04 2.03 2.06 1xs3A12 PRO 50 HD2 -0.01 0.13 0.21 -0.04 3.68 3.98 1xs3A12 ALA 51 H -0.17 0.11 -0.34 -0.55 8.40 7.46 1xs3A12 ALA 51 HA -0.20 0.08 0.33 -0.75 4.34 3.80 1xs3A12 ALA 51 HB3 -0.63 0.02 -0.02 -0.04 1.41 0.74 1xs3A12 PHE 52 H -0.28 0.21 -0.59 -0.55 8.34 7.13 1xs3A12 PHE 52 HA -0.02 0.13 0.53 -0.75 4.62 4.51 1xs3A12 PHE 52 HB3 -0.03 -0.03 -0.00 -0.04 3.06 2.96 1xs3A12 PHE 52 HD2 -0.02 0.15 -0.13 -0.04 7.28 7.25 1xs3A12 PHE 52 HE2 -0.01 0.02 -0.26 -0.04 7.38 7.09 1xs3A12 PHE 52 HZ -0.02 0.03 -0.15 -0.04 7.32 7.14 1xs3A12 PHE 52 HB2 -0.02 0.04 -0.25 -0.04 3.15 2.87 1xs3A12 VAL 53 H -0.01 0.38 -0.80 -0.55 8.24 7.26 1xs3A12 VAL 53 HA 0.04 -0.10 0.30 -0.75 4.13 3.62 1xs3A12 VAL 53 HB -0.00 0.23 0.16 -0.04 2.12 2.46 1xs3A12 VAL 53 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 1xs3A12 VAL 53 HG23 0.01 -0.05 0.04 -0.04 0.95 0.91 1xs3A12 GLY 54 H 0.02 0.04 0.13 -0.55 8.43 8.08 1xs3A12 GLY 54 HA2 0.01 -0.01 0.42 -0.51 4.01 3.92 1xs3A12 GLY 54 HA3 0.01 -0.00 0.37 -0.51 4.01 3.88 1xs3A12 LYS 55 H 0.02 0.23 0.32 -0.55 8.42 8.43 1xs3A12 LYS 55 HA 0.01 0.14 0.95 -0.75 4.32 4.67 1xs3A12 LYS 55 HB3 0.00 -0.00 -0.02 -0.04 1.79 1.73 1xs3A12 LYS 55 HG3 0.01 -0.03 0.03 -0.04 1.46 1.42 1xs3A12 LYS 55 HD3 0.01 0.00 0.04 -0.04 1.68 1.68 1xs3A12 LYS 55 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1xs3A12 LYS 55 HB2 0.00 0.00 -0.05 -0.04 1.87 1.79 1xs3A12 LYS 55 HG2 0.01 0.05 0.21 -0.04 1.46 1.69 1xs3A12 LYS 55 HD2 0.01 -0.13 0.00 -0.04 1.69 1.53 1xs3A12 LYS 55 HE2 0.00 0.03 -0.05 -0.04 2.99 2.94 1xs3A12 ALA 56 H 0.02 0.18 0.03 -0.55 8.40 8.08 1xs3A12 ALA 56 HA 0.13 0.07 0.41 -0.75 4.34 4.20 1xs3A12 ALA 56 HB3 0.11 0.01 0.09 -0.04 1.41 1.57 1xs3A12 PRO 57 HA 0.03 0.13 0.45 -0.51 4.44 4.54 1xs3A12 PRO 57 HB3 0.02 0.15 0.18 -0.04 2.02 2.33 1xs3A12 PRO 57 HG3 0.00 0.14 0.15 -0.04 2.03 2.28 1xs3A12 PRO 57 HD3 0.03 0.53 0.39 -0.04 3.65 4.56 1xs3A12 PRO 57 HB2 0.03 -0.19 0.11 -0.04 2.28 2.19 1xs3A12 PRO 57 HG2 0.02 -0.24 0.13 -0.04 2.03 1.89 1xs3A12 PRO 57 HD2 0.06 0.02 0.27 -0.04 3.68 4.00 1xs3A12 LEU 58 H 0.05 0.23 0.18 -0.55 8.37 8.29 1xs3A12 LEU 58 HA 0.16 0.10 0.37 -0.75 4.35 4.22 1xs3A12 LEU 58 HB3 0.07 0.03 -0.00 -0.04 1.64 1.70 1xs3A12 LEU 58 HG 0.13 -0.06 0.10 -0.04 1.64 1.77 1xs3A12 LEU 58 HD13 0.11 0.02 0.03 -0.04 0.93 1.05 1xs3A12 LEU 58 HD23 0.06 0.01 -0.01 -0.04 0.89 0.91 1xs3A12 LEU 58 HB2 0.07 0.05 0.17 -0.04 1.64 1.88 1xs3A12 ALA 59 H 0.05 0.05 -0.48 -0.55 8.40 7.48 1xs3A12 ALA 59 HA 0.05 0.10 0.37 -0.75 4.34 4.10 1xs3A12 ALA 59 HB3 0.02 0.04 0.02 -0.04 1.41 1.44 1xs3A12 ARG 60 H 0.06 0.21 -0.15 -0.55 8.46 8.03 1xs3A12 ARG 60 HA 0.04 0.08 0.40 -0.75 4.34 4.10 1xs3A12 ARG 60 HB3 -0.11 -0.02 -0.10 -0.04 1.80 1.53 1xs3A12 ARG 60 HG3 -0.11 0.16 -0.11 -0.04 1.67 1.56 1xs3A12 ARG 60 HD3 -0.18 -0.02 -0.09 -0.04 3.22 2.88 1xs3A12 ARG 60 HB2 0.34 0.07 -0.06 -0.04 1.90 2.21 1xs3A12 ARG 60 HG2 -0.02 -0.13 0.04 -0.04 1.67 1.52 1xs3A12 ARG 60 HD2 -0.53 -0.11 -0.17 -0.04 3.22 2.36 1xs3A12 HIS 61 H 0.21 0.49 -0.23 -0.55 8.41 8.33 1xs3A12 HIS 61 HA -0.16 0.05 0.32 -0.75 4.63 4.08 1xs3A12 HIS 61 HB3 0.10 0.00 0.01 -0.04 3.20 3.27 1xs3A12 HIS 61 HD2 -0.28 -0.04 -0.04 -0.04 6.97 6.56 1xs3A12 HIS 61 HE1 0.22 0.02 -0.01 -0.04 7.75 7.94 1xs3A12 HIS 61 HB2 0.06 0.14 -0.04 -0.04 3.26 3.38 1xs3A12 ARG 62 H 0.15 0.67 -0.11 -0.55 8.46 8.62 1xs3A12 ARG 62 HA 0.21 0.01 0.40 -0.75 4.34 4.21 1xs3A12 ARG 62 HB3 0.08 -0.03 -0.04 -0.04 1.80 1.77 1xs3A12 ARG 62 HG3 0.14 -0.01 0.05 -0.04 1.67 1.81 1xs3A12 ARG 62 HD3 0.07 0.01 -0.03 -0.04 3.22 3.23 1xs3A12 ARG 62 HB2 0.10 0.28 0.17 -0.04 1.90 2.41 1xs3A12 ARG 62 HG2 0.12 -0.04 0.03 -0.04 1.67 1.74 1xs3A12 ARG 62 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.21 1xs3A12 MET 63 H 0.06 0.41 -0.39 -0.55 8.47 8.01 1xs3A12 MET 63 HA 0.04 0.01 0.38 -0.75 4.52 4.20 1xs3A12 MET 63 HB3 0.05 0.05 0.14 -0.04 2.03 2.23 1xs3A12 MET 63 HG3 0.02 -0.04 0.01 -0.04 2.56 2.52 1xs3A12 MET 63 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.01 1xs3A12 MET 63 HB2 0.03 0.22 0.16 -0.04 2.15 2.51 1xs3A12 MET 63 HG2 0.02 -0.01 -0.18 -0.04 2.63 2.42 1xs3A12 VAL 64 H 0.01 0.62 -0.17 -0.55 8.24 8.16 1xs3A12 VAL 64 HA 0.03 0.05 0.37 -0.75 4.13 3.83 1xs3A12 VAL 64 HB -0.06 -0.04 -0.07 -0.04 2.12 1.90 1xs3A12 VAL 64 HG13 0.19 0.03 -0.05 -0.04 0.97 1.09 1xs3A12 VAL 64 HG23 -0.40 0.05 0.07 -0.04 0.95 0.63 1xs3A12 TYR 65 H -0.15 0.50 -0.23 -0.55 8.29 7.86 1xs3A12 TYR 65 HA 0.03 0.04 0.34 -0.75 4.56 4.22 1xs3A12 TYR 65 HB3 -0.02 -0.10 -0.01 -0.04 2.98 2.80 1xs3A12 TYR 65 HD2 -0.12 -0.06 -0.15 -0.04 7.15 6.78 1xs3A12 TYR 65 HE2 -0.70 -0.02 -0.12 -0.04 6.85 5.96 1xs3A12 TYR 65 HB2 -0.04 0.09 0.14 -0.04 3.06 3.21 1xs3A12 ALA 66 H 0.11 0.59 -0.30 -0.55 8.40 8.26 1xs3A12 ALA 66 HA 0.08 -0.10 0.55 -0.75 4.34 4.10 1xs3A12 ALA 66 HB3 0.05 0.07 0.07 -0.04 1.41 1.56 1xs3A12 THR 67 H 0.05 0.49 -0.17 -0.55 8.28 8.10 1xs3A12 THR 67 HA 0.02 0.06 0.46 -0.75 4.39 4.17 1xs3A12 THR 67 HB 0.03 0.17 0.12 -0.04 4.32 4.60 1xs3A12 THR 67 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 1xs3A12 LEU 68 H 0.07 0.40 -0.36 -0.55 8.37 7.93 1xs3A12 LEU 68 HA -0.02 0.08 0.48 -0.75 4.35 4.13 1xs3A12 LEU 68 HB3 0.07 -0.01 -0.04 -0.04 1.64 1.62 1xs3A12 LEU 68 HG 0.17 0.11 0.14 -0.04 1.64 2.02 1xs3A12 LEU 68 HD13 0.29 -0.06 -0.34 -0.04 0.93 0.79 1xs3A12 LEU 68 HD23 0.32 -0.04 -0.23 -0.04 0.89 0.90 1xs3A12 LEU 68 HB2 0.02 -0.07 -0.03 -0.04 1.64 1.52 1xs3A12 GLY 69 H 0.05 0.22 -0.79 -0.55 8.43 7.35 1xs3A12 GLY 69 HA2 0.03 0.05 0.29 -0.51 4.01 3.87 1xs3A12 GLY 69 HA3 -0.00 0.07 0.38 -0.51 4.01 3.95 1xs3A12 GLU 70 H 0.09 0.39 0.13 -0.55 8.60 8.66 1xs3A12 GLU 70 HA 0.18 0.12 0.50 -0.75 4.29 4.33 1xs3A12 GLU 70 HB3 0.03 -0.09 0.09 -0.04 1.99 1.98 1xs3A12 GLU 70 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 1xs3A12 GLU 70 HB2 0.11 0.24 0.11 -0.04 2.09 2.51 1xs3A12 GLU 70 HG2 -0.03 -0.01 -0.10 -0.04 2.34 2.16 1xs3A12 LEU 71 H 0.04 0.20 0.04 -0.55 8.37 8.10 1xs3A12 LEU 71 HA 0.02 0.11 0.59 -0.75 4.35 4.32 1xs3A12 LEU 71 HB3 0.01 0.06 0.13 -0.04 1.64 1.80 1xs3A12 LEU 71 HG 0.01 0.04 0.00 -0.04 1.64 1.65 1xs3A12 LEU 71 HD13 0.00 0.02 -0.02 -0.04 0.93 0.88 1xs3A12 LEU 71 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 1xs3A12 LEU 71 HB2 0.02 0.02 0.06 -0.04 1.64 1.69 1xs3A12 MET 72 H 0.04 0.08 -1.01 -0.55 8.47 7.03 1xs3A12 MET 72 HA 0.01 0.15 0.45 -0.75 4.52 4.37 1xs3A12 MET 72 HB3 0.01 0.17 -0.02 -0.04 2.03 2.15 1xs3A12 MET 72 HG3 0.00 0.00 0.06 -0.04 2.56 2.59 1xs3A12 MET 72 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 1xs3A12 MET 72 HB2 0.01 -0.09 0.00 -0.04 2.15 2.04 1xs3A12 MET 72 HG2 -0.00 0.01 0.06 -0.04 2.63 2.65 1xs3A12 GLY 73 H 0.03 -0.06 -0.34 -0.55 8.43 7.52 1xs3A12 GLY 73 HA2 0.02 0.23 0.67 -0.51 4.01 4.41 1xs3A12 GLY 73 HA3 0.03 -0.08 0.10 -0.51 4.01 3.55 1xs3A12 GLY 74 H 0.04 0.06 0.22 -0.55 8.43 8.21 1xs3A12 GLY 74 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 1xs3A12 GLY 74 HA3 0.02 0.26 0.98 -0.51 4.01 4.77 1xs3A12 ALA 75 H 0.06 0.41 0.31 -0.55 8.40 8.64 1xs3A12 ALA 75 HA 0.05 0.00 0.31 -0.75 4.34 3.95 1xs3A12 ALA 75 HB3 0.03 0.02 0.14 -0.04 1.41 1.55 1xs3A12 ILE 76 H -0.05 0.10 -0.02 -0.55 8.25 7.73 1xs3A12 ILE 76 HA -0.02 0.16 0.54 -0.75 4.18 4.11 1xs3A12 ILE 76 HB -0.10 -0.07 0.00 -0.04 1.89 1.68 1xs3A12 ILE 76 HG13 -0.00 -0.02 0.04 -0.04 1.21 1.19 1xs3A12 ILE 76 HG23 -0.01 -0.00 0.08 -0.04 0.93 0.96 1xs3A12 ILE 76 HD13 0.01 0.03 -0.05 -0.04 0.88 0.84 1xs3A12 ILE 76 HG12 -0.00 0.08 0.01 -0.04 1.49 1.53 1xs3A12 HIS 77 H 0.07 0.17 0.13 -0.55 8.41 8.24 1xs3A12 HIS 77 HA -0.10 0.10 0.33 -0.75 4.63 4.21 1xs3A12 HIS 77 HB3 -0.05 0.00 0.15 -0.04 3.20 3.26 1xs3A12 HIS 77 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.91 1xs3A12 HIS 77 HE1 -0.04 0.01 -0.08 -0.04 7.75 7.60 1xs3A12 HIS 77 HB2 -0.05 0.03 0.14 -0.04 3.26 3.34 1xs3A12 ALA 78 H -0.43 -0.09 -0.94 -0.55 8.40 6.39 1xs3A12 ALA 78 HA -0.38 0.12 0.42 -0.75 4.34 3.74 1xs3A12 ALA 78 HB3 -0.29 -0.03 0.11 -0.04 1.41 1.16 1xs3A12 LEU 79 H -0.17 0.62 -0.49 -0.55 8.37 7.79 1xs3A12 LEU 79 HA -0.32 0.25 1.00 -0.75 4.35 4.54 1xs3A12 LEU 79 HB3 -0.19 -0.05 -0.09 -0.04 1.64 1.26 1xs3A12 LEU 79 HG -0.38 0.01 -0.02 -0.04 1.64 1.21 1xs3A12 LEU 79 HD13 -1.78 0.03 0.10 -0.04 0.93 -0.77 1xs3A12 LEU 79 HD23 -0.18 -0.02 -0.09 -0.04 0.89 0.56 1xs3A12 LEU 79 HB2 -0.30 0.14 -0.10 -0.04 1.64 1.34 1xs3A12 GLN 80 H -0.13 0.40 0.31 -0.55 8.47 8.51 1xs3A12 GLN 80 HA 0.01 0.18 0.99 -0.75 4.36 4.78 1xs3A12 GLN 80 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 1xs3A12 GLN 80 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 1xs3A12 GLN 80 HE21 -0.03 0.01 -0.44 -0.04 6.97 6.46 1xs3A12 GLN 80 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 1xs3A12 GLN 80 HB2 0.01 -0.10 0.26 -0.04 2.15 2.28 1xs3A12 GLN 80 HG2 -0.02 0.04 -0.24 -0.04 2.40 2.14 1xs3A12 LEU 81 H 0.07 0.23 0.13 -0.55 8.37 8.26 1xs3A12 LEU 81 HA 0.06 0.44 1.08 -0.75 4.35 5.17 1xs3A12 LEU 81 HB3 0.29 -0.02 0.10 -0.04 1.64 1.96 1xs3A12 LEU 81 HG -0.67 -0.03 -0.07 -0.04 1.64 0.84 1xs3A12 LEU 81 HD13 -0.09 -0.02 -0.25 -0.04 0.93 0.53 1xs3A12 LEU 81 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.81 1xs3A12 LEU 81 HB2 0.34 -0.02 -0.14 -0.04 1.64 1.77 1xs3A12 LYS 82 H -0.03 0.38 0.29 -0.55 8.42 8.50 1xs3A12 LYS 82 HA -0.06 0.16 1.01 -0.75 4.32 4.68 1xs3A12 LYS 82 HB3 -0.05 0.03 -0.00 -0.04 1.79 1.73 1xs3A12 LYS 82 HG3 -0.01 0.02 -0.08 -0.04 1.46 1.34 1xs3A12 LYS 82 HD3 0.01 -0.00 -0.72 -0.04 1.68 0.93 1xs3A12 LYS 82 HE3 0.01 -0.03 -0.11 -0.04 2.99 2.82 1xs3A12 LYS 82 HB2 -0.04 -0.05 0.18 -0.04 1.87 1.92 1xs3A12 LYS 82 HG2 -0.00 0.00 -0.20 -0.04 1.46 1.22 1xs3A12 LYS 82 HD2 -0.01 0.04 -0.00 -0.04 1.69 1.67 1xs3A12 LYS 82 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1xs3A12 THR 83 H -0.17 0.21 0.10 -0.55 8.28 7.86 1xs3A12 THR 83 HA -0.62 0.34 1.04 -0.75 4.39 4.40 1xs3A12 THR 83 HB -1.78 -0.03 -0.02 -0.04 4.32 2.45 1xs3A12 THR 83 HG23 -0.43 0.01 -0.25 -0.04 1.22 0.51 1xs3A12 LEU 84 H -0.15 0.41 0.24 -0.55 8.37 8.32 1xs3A12 LEU 84 HA 0.00 0.21 0.88 -0.75 4.35 4.69 1xs3A12 LEU 84 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 1xs3A12 LEU 84 HG -0.03 0.10 -0.01 -0.04 1.64 1.67 1xs3A12 LEU 84 HD13 -0.06 -0.04 -0.33 -0.04 0.93 0.46 1xs3A12 LEU 84 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.80 1xs3A12 LEU 84 HB2 -0.02 0.04 -0.02 -0.04 1.64 1.59 1xs3A12 THR 85 H 0.04 0.11 0.10 -0.55 8.28 7.99 1xs3A12 THR 85 HA 0.10 0.31 0.25 -0.75 4.39 4.30 1xs3A12 THR 85 HB 0.03 -0.17 0.05 -0.04 4.32 4.19 1xs3A12 THR 85 HG23 0.05 0.02 -0.01 -0.04 1.22 1.24 1xs3A12 PRO 86 HA 0.03 0.17 0.32 -0.51 4.44 4.46 1xs3A12 PRO 86 HB3 0.03 0.09 0.04 -0.04 2.02 2.14 1xs3A12 PRO 86 HG3 0.02 0.06 0.07 -0.04 2.03 2.13 1xs3A12 PRO 86 HD3 0.05 0.04 -0.40 -0.04 3.65 3.30 1xs3A12 PRO 86 HB2 0.02 0.11 -0.04 -0.04 2.28 2.32 1xs3A12 PRO 86 HG2 0.02 0.05 0.04 -0.04 2.03 2.09 1xs3A12 PRO 86 HD2 0.03 0.09 0.14 -0.04 3.68 3.90 1xs3A12 ASP 87 H 0.02 0.06 -0.24 -0.55 8.40 7.69 1xs3A12 ASP 87 HA 0.01 0.15 0.36 -0.75 4.63 4.40 1xs3A12 ASP 87 HB3 0.01 0.07 -0.03 -0.04 2.70 2.71 1xs3A12 ASP 87 HB2 0.01 -0.07 0.01 -0.04 2.71 2.63 1xs3A12 GLU 88 H 0.02 0.07 -0.48 -0.55 8.60 7.66 1xs3A12 GLU 88 HA 0.01 0.09 0.40 -0.75 4.29 4.02 1xs3A12 GLU 88 HB3 0.01 0.02 -0.02 -0.04 1.99 1.95 1xs3A12 GLU 88 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1xs3A12 GLU 88 HB2 0.01 0.15 -0.03 -0.04 2.09 2.18 1xs3A12 GLU 88 HG2 0.01 -0.14 -0.02 -0.04 2.34 2.16 1xs3A12 ALA 89 H 0.02 0.13 -0.47 -0.55 8.40 7.54 1xs3A12 ALA 89 HA 0.01 0.07 0.20 -0.75 4.34 3.86 1xs3A12 ALA 89 HB3 0.02 0.02 0.03 -0.04 1.41 1.43