============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 14 1.000 -15.826 0.760 1.131 -99.200 -91.000 TYR 18 0.840 -12.508 18.013 -5.545 -99.200 -91.000 TYR 21 0.840 -5.671 7.593 0.122 -99.200 -91.000 HIS 23 0.900 -2.776 7.698 5.815 -99.200 -91.000 TYR 31 0.840 12.059 8.543 2.440 -99.200 -91.000 PHE 38 1.000 4.602 9.198 -0.878 -99.200 -91.000 TRP 44 1.040 12.787 5.973 -0.810 -99.200 -91.000 TRP6 44 1.020 11.786 4.097 0.213 -99.200 -91.000 HIS 55 0.900 -5.962 1.521 -0.361 -99.200 -91.000 HIS 58 0.900 6.572 6.157 0.853 -99.200 -91.000 TRP 71 1.040 0.392 -0.937 -5.228 -99.200 -91.000 TRP6 71 1.020 -0.697 0.995 -4.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weqA12 GLY 1 HA2 0.00 -0.05 0.21 -0.51 4.01 3.66 1weqA12 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.61 1weqA12 SER 2 H 0.00 0.23 0.17 -0.55 8.46 8.31 1weqA12 SER 2 HA 0.00 0.07 0.42 -0.75 4.49 4.23 1weqA12 SER 2 HB2 0.00 -0.05 0.12 -0.04 3.95 3.98 1weqA12 SER 2 HB3 0.00 0.24 0.07 -0.04 3.93 4.20 1weqA12 SER 3 H 0.00 0.30 0.23 -0.55 8.46 8.44 1weqA12 SER 3 HA 0.00 0.09 0.45 -0.75 4.49 4.27 1weqA12 SER 3 HB2 0.00 -0.05 -0.23 -0.04 3.95 3.63 1weqA12 SER 3 HB3 0.00 -0.03 0.08 -0.04 3.93 3.95 1weqA12 GLY 4 H 0.00 0.27 0.22 -0.55 8.43 8.37 1weqA12 GLY 4 HA2 0.00 0.06 0.40 -0.51 4.01 3.96 1weqA12 GLY 4 HA3 0.00 0.09 0.43 -0.51 4.01 4.02 1weqA12 SER 5 H 0.00 0.28 0.20 -0.55 8.46 8.39 1weqA12 SER 5 HA 0.00 0.07 0.50 -0.75 4.49 4.31 1weqA12 SER 5 HB2 0.00 -0.07 -0.17 -0.04 3.95 3.67 1weqA12 SER 5 HB3 0.00 0.05 0.01 -0.04 3.93 3.96 1weqA12 SER 6 H 0.01 0.26 0.22 -0.55 8.46 8.40 1weqA12 SER 6 HA 0.00 0.17 0.65 -0.75 4.49 4.57 1weqA12 SER 6 HB2 0.00 0.03 -0.23 -0.04 3.95 3.72 1weqA12 SER 6 HB3 0.01 0.01 -0.04 -0.04 3.93 3.86 1weqA12 GLY 7 H 0.01 0.12 0.06 -0.55 8.43 8.07 1weqA12 GLY 7 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 1weqA12 GLY 7 HA3 0.01 0.20 0.80 -0.51 4.01 4.51 1weqA12 GLU 8 H 0.01 0.23 0.14 -0.55 8.60 8.44 1weqA12 GLU 8 HA 0.01 0.09 0.52 -0.75 4.29 4.15 1weqA12 GLU 8 HB2 0.00 0.02 0.03 -0.04 2.09 2.11 1weqA12 GLU 8 HB3 0.00 0.16 -0.09 -0.04 1.99 2.03 1weqA12 GLU 8 HG2 0.00 -0.13 -0.09 -0.04 2.34 2.08 1weqA12 GLU 8 HG3 0.00 0.03 -0.08 -0.04 2.34 2.25 1weqA12 LEU 9 H 0.01 0.29 0.16 -0.55 8.37 8.28 1weqA12 LEU 9 HA 0.01 0.11 0.61 -0.75 4.35 4.32 1weqA12 LEU 9 HB2 0.03 0.03 -0.10 -0.04 1.64 1.55 1weqA12 LEU 9 HB3 0.02 0.10 -0.01 -0.04 1.64 1.71 1weqA12 LEU 9 HG 0.01 -0.13 -0.19 -0.04 1.64 1.29 1weqA12 LEU 9 HD13 0.02 0.01 -0.13 -0.04 0.93 0.79 1weqA12 LEU 9 HD23 0.02 0.01 -0.11 -0.04 0.89 0.76 1weqA12 GLU 10 H 0.01 0.18 0.09 -0.55 8.60 8.33 1weqA12 GLU 10 HA 0.02 0.23 0.99 -0.75 4.29 4.77 1weqA12 GLU 10 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.12 1weqA12 GLU 10 HB3 0.01 0.14 -0.02 -0.04 1.99 2.07 1weqA12 GLU 10 HG2 0.00 -0.11 -0.31 -0.04 2.34 1.88 1weqA12 GLU 10 HG3 -0.00 -0.00 -0.05 -0.04 2.34 2.25 1weqA12 PRO 11 HA 0.08 0.02 0.40 -0.51 4.44 4.43 1weqA12 PRO 11 HB2 0.04 0.06 -0.00 -0.04 2.28 2.33 1weqA12 PRO 11 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 1weqA12 PRO 11 HG2 0.02 0.05 0.03 -0.04 2.03 2.10 1weqA12 PRO 11 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1weqA12 PRO 11 HD2 0.02 0.10 0.24 -0.04 3.68 4.00 1weqA12 PRO 11 HD3 0.02 0.19 0.10 -0.04 3.65 3.92 1weqA12 GLY 12 H 0.10 0.13 0.16 -0.55 8.43 8.28 1weqA12 GLY 12 HA2 0.13 0.04 0.37 -0.51 4.01 4.05 1weqA12 GLY 12 HA3 0.06 0.05 0.39 -0.51 4.01 4.00 1weqA12 ALA 13 H 0.24 0.05 -0.15 -0.55 8.40 7.99 1weqA12 ALA 13 HA 0.03 0.24 0.85 -0.75 4.34 4.71 1weqA12 ALA 13 HB3 -0.04 0.01 0.00 -0.04 1.41 1.35 1weqA12 PHE 14 H 0.28 0.09 -0.15 -0.55 8.34 8.01 1weqA12 PHE 14 HA 0.02 0.18 0.83 -0.75 4.62 4.89 1weqA12 PHE 14 HB2 0.00 0.08 0.02 -0.04 3.15 3.21 1weqA12 PHE 14 HB3 0.01 0.04 0.08 -0.04 3.06 3.15 1weqA12 PHE 14 HD2 0.01 -0.09 -0.04 -0.04 7.28 7.13 1weqA12 PHE 14 HE2 0.02 -0.04 -0.06 -0.04 7.38 7.26 1weqA12 PHE 14 HZ 0.02 0.00 -0.01 -0.04 7.32 7.30 1weqA12 SER 15 H 0.19 0.19 0.17 -0.55 8.46 8.47 1weqA12 SER 15 HA 0.08 0.15 0.70 -0.75 4.49 4.67 1weqA12 SER 15 HB2 0.05 -0.06 0.14 -0.04 3.95 4.04 1weqA12 SER 15 HB3 0.04 0.08 -0.15 -0.04 3.93 3.85 1weqA12 GLU 16 H 0.06 0.09 0.12 -0.55 8.60 8.33 1weqA12 GLU 16 HA 0.06 0.17 0.64 -0.75 4.29 4.40 1weqA12 GLU 16 HB2 0.05 0.04 0.09 -0.04 2.09 2.22 1weqA12 GLU 16 HB3 0.04 0.01 0.05 -0.04 1.99 2.06 1weqA12 GLU 16 HG2 0.05 -0.06 0.03 -0.04 2.34 2.31 1weqA12 GLU 16 HG3 0.07 -0.01 -0.29 -0.04 2.34 2.07 1weqA12 LEU 17 H 0.06 0.23 0.11 -0.55 8.37 8.23 1weqA12 LEU 17 HA 0.10 0.09 0.95 -0.75 4.35 4.74 1weqA12 LEU 17 HB2 0.07 0.06 0.14 -0.04 1.64 1.86 1weqA12 LEU 17 HB3 0.11 0.07 -0.03 -0.04 1.64 1.74 1weqA12 LEU 17 HG 0.08 -0.03 -0.33 -0.04 1.64 1.31 1weqA12 LEU 17 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 1weqA12 LEU 17 HD23 0.13 0.02 -0.08 -0.04 0.89 0.92 1weqA12 TYR 18 H 0.19 0.10 0.10 -0.55 8.29 8.12 1weqA12 TYR 18 HA 0.03 0.13 0.58 -0.75 4.56 4.55 1weqA12 TYR 18 HB2 0.02 0.01 0.05 -0.04 3.06 3.10 1weqA12 TYR 18 HB3 0.03 -0.05 0.15 -0.04 2.98 3.06 1weqA12 TYR 18 HD2 0.02 -0.00 0.00 -0.04 7.15 7.12 1weqA12 TYR 18 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.79 1weqA12 GLN 19 H 0.03 -0.04 0.05 -0.55 8.47 7.97 1weqA12 GLN 19 HA -0.47 0.08 0.45 -0.75 4.36 3.67 1weqA12 GLN 19 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.11 1weqA12 GLN 19 HB3 -0.08 0.03 0.10 -0.04 2.02 2.03 1weqA12 GLN 19 HG2 -0.18 0.02 0.02 -0.04 2.40 2.22 1weqA12 GLN 19 HG3 0.12 -0.05 0.05 -0.04 2.39 2.47 1weqA12 GLN 19 HE21 0.10 -0.02 0.02 -0.04 6.97 7.02 1weqA12 GLN 19 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 1weqA12 ARG 20 H -0.11 0.05 0.12 -0.55 8.46 7.97 1weqA12 ARG 20 HA -0.00 0.15 0.47 -0.75 4.34 4.20 1weqA12 ARG 20 HB2 -0.04 -0.05 0.10 -0.04 1.90 1.87 1weqA12 ARG 20 HB3 -0.01 0.04 -0.11 -0.04 1.80 1.68 1weqA12 ARG 20 HG2 -0.02 0.00 -0.00 -0.04 1.67 1.60 1weqA12 ARG 20 HG3 -0.03 0.08 0.01 -0.04 1.67 1.68 1weqA12 ARG 20 HD2 -0.12 -0.04 0.05 -0.04 3.22 3.06 1weqA12 ARG 20 HD3 -0.06 -0.03 0.04 -0.04 3.22 3.13 1weqA12 TYR 21 H 0.14 0.20 0.10 -0.55 8.29 8.18 1weqA12 TYR 21 HA 0.02 0.08 0.70 -0.75 4.56 4.60 1weqA12 TYR 21 HB2 0.04 0.03 0.06 -0.04 3.06 3.15 1weqA12 TYR 21 HB3 0.05 0.00 0.07 -0.04 2.98 3.06 1weqA12 TYR 21 HD2 0.07 -0.06 -0.18 -0.04 7.15 6.93 1weqA12 TYR 21 HE2 0.05 -0.07 0.05 -0.04 6.85 6.84 1weqA12 ARG 22 H -0.30 0.23 0.01 -0.55 8.46 7.84 1weqA12 ARG 22 HA -0.03 0.14 0.75 -0.75 4.34 4.45 1weqA12 ARG 22 HB2 -0.04 0.01 0.13 -0.04 1.90 1.97 1weqA12 ARG 22 HB3 0.07 -0.01 0.03 -0.04 1.80 1.84 1weqA12 ARG 22 HG2 -0.02 0.04 -0.21 -0.04 1.67 1.44 1weqA12 ARG 22 HG3 -0.02 -0.07 -0.79 -0.04 1.67 0.75 1weqA12 ARG 22 HD2 -0.00 -0.01 -0.12 -0.04 3.22 3.05 1weqA12 ARG 22 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.10 1weqA12 HIS 23 H -0.02 0.27 -0.08 -0.55 8.41 8.04 1weqA12 HIS 23 HA -0.03 0.04 0.63 -0.75 4.63 4.52 1weqA12 HIS 23 HB2 -0.41 0.02 -0.27 -0.04 3.26 2.57 1weqA12 HIS 23 HB3 -0.24 -0.04 0.02 -0.04 3.20 2.90 1weqA12 HIS 23 HD2 -0.01 -0.10 0.06 -0.04 6.97 6.88 1weqA12 HIS 23 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 1weqA12 CYS 24 H 0.18 0.09 -0.02 -0.55 8.50 8.20 1weqA12 CYS 24 HA 0.14 0.05 0.59 -0.75 4.58 4.61 1weqA12 CYS 24 HB2 0.26 0.00 0.06 -0.04 2.97 3.26 1weqA12 CYS 24 HB3 0.11 0.06 0.08 -0.04 2.97 3.18 1weqA12 ASP 25 H 0.11 0.16 0.19 -0.55 8.40 8.31 1weqA12 ASP 25 HA -0.03 0.27 0.84 -0.75 4.63 4.96 1weqA12 ASP 25 HB2 0.01 0.08 -0.02 -0.04 2.71 2.73 1weqA12 ASP 25 HB3 0.22 -0.13 0.09 -0.04 2.70 2.83 1weqA12 ALA 26 H 0.08 -0.05 -0.27 -0.55 8.40 7.62 1weqA12 ALA 26 HA 0.11 0.10 0.41 -0.75 4.34 4.21 1weqA12 ALA 26 HB3 0.04 -0.00 -0.21 -0.04 1.41 1.19 1weqA12 PRO 27 HA 0.06 0.09 0.43 -0.51 4.44 4.51 1weqA12 PRO 27 HB2 0.05 0.03 -0.02 -0.04 2.28 2.30 1weqA12 PRO 27 HB3 0.07 0.01 0.10 -0.04 2.02 2.15 1weqA12 PRO 27 HG2 0.05 0.07 0.14 -0.04 2.03 2.25 1weqA12 PRO 27 HG3 0.07 0.07 0.03 -0.04 2.03 2.16 1weqA12 PRO 27 HD2 0.05 0.16 0.24 -0.04 3.68 4.09 1weqA12 PRO 27 HD3 0.11 0.11 0.18 -0.04 3.65 4.00 1weqA12 ILE 28 H 0.05 0.31 0.02 -0.55 8.25 8.09 1weqA12 ILE 28 HA 0.03 0.17 0.75 -0.75 4.18 4.38 1weqA12 ILE 28 HB 0.04 -0.00 0.02 -0.04 1.89 1.91 1weqA12 ILE 28 HG12 0.04 -0.13 -0.61 -0.04 1.49 0.75 1weqA12 ILE 28 HG13 0.03 -0.02 -0.10 -0.04 1.21 1.08 1weqA12 ILE 28 HG23 0.03 0.00 -0.12 -0.04 0.93 0.81 1weqA12 ILE 28 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 1weqA12 CYS 29 H 0.02 0.27 0.08 -0.55 8.50 8.32 1weqA12 CYS 29 HA 0.04 0.05 0.99 -0.75 4.58 4.90 1weqA12 CYS 29 HB2 0.01 0.05 -0.11 -0.04 2.97 2.88 1weqA12 CYS 29 HB3 -0.04 0.12 0.02 -0.04 2.97 3.03 1weqA12 LEU 30 H 0.09 0.05 0.13 -0.55 8.37 8.09 1weqA12 LEU 30 HA 0.01 0.26 0.74 -0.75 4.35 4.60 1weqA12 LEU 30 HB2 0.42 -0.06 -0.01 -0.04 1.64 1.95 1weqA12 LEU 30 HB3 0.14 0.05 0.05 -0.04 1.64 1.83 1weqA12 LEU 30 HG 0.19 -0.05 -0.11 -0.04 1.64 1.63 1weqA12 LEU 30 HD13 0.27 0.02 -0.05 -0.04 0.93 1.13 1weqA12 LEU 30 HD23 0.08 0.03 -0.10 -0.04 0.89 0.85 1weqA12 TYR 31 H -0.47 -0.06 0.07 -0.55 8.29 7.28 1weqA12 TYR 31 HA -0.77 0.04 0.43 -0.75 4.56 3.50 1weqA12 TYR 31 HB2 -1.88 -0.02 0.20 -0.04 3.06 1.32 1weqA12 TYR 31 HB3 -0.81 -0.09 0.17 -0.04 2.98 2.21 1weqA12 TYR 31 HD2 -0.98 -0.01 0.07 -0.04 7.15 6.19 1weqA12 TYR 31 HE2 -0.33 0.06 0.01 -0.04 6.85 6.55 1weqA12 GLU 32 H -0.47 0.13 0.25 -0.55 8.60 7.97 1weqA12 GLU 32 HA -0.22 0.14 0.30 -0.75 4.29 3.77 1weqA12 GLU 32 HB2 -0.22 0.04 0.15 -0.04 2.09 2.02 1weqA12 GLU 32 HB3 -0.40 -0.10 0.11 -0.04 1.99 1.57 1weqA12 GLU 32 HG2 -0.17 -0.02 -0.03 -0.04 2.34 2.08 1weqA12 GLU 32 HG3 -0.21 0.05 -0.27 -0.04 2.34 1.87 1weqA12 GLN 33 H -0.86 -0.07 -0.40 -0.55 8.47 6.60 1weqA12 GLN 33 HA -0.25 0.07 0.30 -0.75 4.36 3.73 1weqA12 GLN 33 HB2 -0.68 -0.05 0.05 -0.04 2.15 1.43 1weqA12 GLN 33 HB3 -0.09 -0.07 0.02 -0.04 2.02 1.84 1weqA12 GLN 33 HG2 -0.04 -0.01 -0.06 -0.04 2.40 2.25 1weqA12 GLN 33 HG3 -0.10 0.03 -0.13 -0.04 2.39 2.15 1weqA12 GLN 33 HE21 -0.10 0.04 -0.02 -0.04 6.97 6.85 1weqA12 GLN 33 HE22 -0.10 0.01 -0.03 -0.04 7.69 7.52 1weqA12 GLY 34 H -0.20 0.07 -0.18 -0.55 8.43 7.57 1weqA12 GLY 34 HA2 -0.08 -0.09 0.30 -0.51 4.01 3.63 1weqA12 GLY 34 HA3 -0.08 0.13 0.32 -0.51 4.01 3.88 1weqA12 ARG 35 H -0.02 0.08 -0.01 -0.55 8.46 7.95 1weqA12 ARG 35 HA 0.03 0.19 0.56 -0.75 4.34 4.36 1weqA12 ARG 35 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 1weqA12 ARG 35 HB3 -0.04 0.28 -0.38 -0.04 1.80 1.62 1weqA12 ARG 35 HG2 -0.07 -0.11 -0.24 -0.04 1.67 1.21 1weqA12 ARG 35 HG3 -0.05 -0.04 -0.35 -0.04 1.67 1.19 1weqA12 ARG 35 HD2 -0.05 0.12 -0.11 -0.04 3.22 3.14 1weqA12 ARG 35 HD3 -0.04 -0.04 -0.12 -0.04 3.22 2.97 1weqA12 ASP 36 H 0.02 0.24 0.07 -0.55 8.40 8.17 1weqA12 ASP 36 HA 0.15 0.04 0.37 -0.75 4.63 4.44 1weqA12 ASP 36 HB2 0.15 0.00 0.15 -0.04 2.71 2.97 1weqA12 ASP 36 HB3 0.11 0.14 0.06 -0.04 2.70 2.96 1weqA12 SER 37 H -0.38 0.54 -0.75 -0.55 8.46 7.32 1weqA12 SER 37 HA -0.02 0.20 0.92 -0.75 4.49 4.83 1weqA12 SER 37 HB2 -0.07 -0.08 -0.04 -0.04 3.95 3.72 1weqA12 SER 37 HB3 -0.01 0.01 -0.08 -0.04 3.93 3.81 1weqA12 PHE 38 H 0.19 0.26 0.12 -0.55 8.34 8.36 1weqA12 PHE 38 HA 0.04 0.23 0.92 -0.75 4.62 5.05 1weqA12 PHE 38 HB2 -0.02 -0.01 -0.02 -0.04 3.15 3.05 1weqA12 PHE 38 HB3 -0.01 0.01 0.25 -0.04 3.06 3.28 1weqA12 PHE 38 HD2 -0.15 0.11 -0.45 -0.04 7.28 6.75 1weqA12 PHE 38 HE2 -0.78 -0.12 -0.25 -0.04 7.38 6.18 1weqA12 PHE 38 HZ -0.30 -0.03 -0.23 -0.04 7.32 6.72 1weqA12 GLU 39 H 0.20 0.18 -0.07 -0.55 8.60 8.37 1weqA12 GLU 39 HA 0.10 0.21 0.77 -0.75 4.29 4.61 1weqA12 GLU 39 HB2 0.11 0.00 0.03 -0.04 2.09 2.19 1weqA12 GLU 39 HB3 0.11 0.13 0.04 -0.04 1.99 2.23 1weqA12 GLU 39 HG2 0.07 -0.15 0.10 -0.04 2.34 2.32 1weqA12 GLU 39 HG3 0.07 -0.01 0.17 -0.04 2.34 2.53 1weqA12 ASP 40 H 0.06 0.13 0.16 -0.55 8.40 8.20 1weqA12 ASP 40 HA 0.04 0.12 0.41 -0.75 4.63 4.44 1weqA12 ASP 40 HB2 0.04 -0.00 0.16 -0.04 2.71 2.86 1weqA12 ASP 40 HB3 0.03 -0.01 0.03 -0.04 2.70 2.71 1weqA12 GLU 41 H 0.05 0.05 -0.12 -0.55 8.60 8.02 1weqA12 GLU 41 HA 0.01 0.25 0.62 -0.75 4.29 4.43 1weqA12 GLU 41 HB2 0.02 -0.04 -0.06 -0.04 2.09 1.97 1weqA12 GLU 41 HB3 0.00 -0.08 0.13 -0.04 1.99 2.01 1weqA12 GLU 41 HG2 0.00 0.04 0.06 -0.04 2.34 2.40 1weqA12 GLU 41 HG3 0.01 0.22 -0.34 -0.04 2.34 2.19 1weqA12 GLY 42 H -0.02 0.26 0.14 -0.55 8.43 8.27 1weqA12 GLY 42 HA2 -0.04 0.11 0.33 -0.51 4.01 3.89 1weqA12 GLY 42 HA3 -0.02 0.09 0.93 -0.51 4.01 4.51 1weqA12 ARG 43 H -0.22 0.17 0.18 -0.55 8.46 8.04 1weqA12 ARG 43 HA -0.25 0.30 0.91 -0.75 4.34 4.55 1weqA12 ARG 43 HB2 -0.67 -0.06 0.22 -0.04 1.90 1.34 1weqA12 ARG 43 HB3 -0.33 0.13 -0.01 -0.04 1.80 1.55 1weqA12 ARG 43 HG2 -0.41 0.09 0.01 -0.04 1.67 1.32 1weqA12 ARG 43 HG3 -0.50 -0.07 0.09 -0.04 1.67 1.14 1weqA12 ARG 43 HD2 -3.36 -0.03 -0.23 -0.04 3.22 -0.44 1weqA12 ARG 43 HD3 -1.78 -0.05 0.00 -0.04 3.22 1.35 1weqA12 TRP 44 H -0.03 0.17 -0.01 -0.55 7.97 7.55 1weqA12 TRP 44 HA 0.02 0.08 0.98 -0.75 4.62 4.94 1weqA12 TRP 44 HB2 -0.22 0.03 0.12 -0.04 3.23 3.11 1weqA12 TRP 44 HB3 -0.45 0.09 0.27 -0.04 3.23 3.09 1weqA12 TRP 44 HD1 -0.13 0.04 0.01 -0.04 7.22 7.10 1weqA12 TRP 44 HE1 0.05 0.07 -0.01 -0.04 10.20 10.26 1weqA12 TRP 44 HE3 -0.21 -0.04 0.22 -0.04 7.59 7.52 1weqA12 TRP 44 HZ2 0.03 0.09 -0.05 -0.04 7.44 7.47 1weqA12 TRP 44 HZ3 -0.18 -0.05 0.04 -0.04 7.13 6.90 1weqA12 TRP 44 HH2 -0.05 0.04 -0.01 -0.04 7.19 7.13 1weqA12 ARG 45 H 0.09 0.03 -0.27 -0.55 8.46 7.76 1weqA12 ARG 45 HA 0.19 0.14 0.48 -0.75 4.34 4.40 1weqA12 ARG 45 HB2 0.02 0.20 -0.10 -0.04 1.90 1.97 1weqA12 ARG 45 HB3 0.04 -0.11 -0.29 -0.04 1.80 1.40 1weqA12 ARG 45 HG2 -0.01 -0.15 -0.20 -0.04 1.67 1.27 1weqA12 ARG 45 HG3 -0.03 0.05 -0.56 -0.04 1.67 1.09 1weqA12 ARG 45 HD2 -0.01 -0.03 -0.10 -0.04 3.22 3.05 1weqA12 ARG 45 HD3 -0.02 0.02 -0.11 -0.04 3.22 3.07 1weqA12 LEU 46 H -0.10 0.20 0.01 -0.55 8.37 7.93 1weqA12 LEU 46 HA -1.15 0.02 0.23 -0.75 4.35 2.70 1weqA12 LEU 46 HB2 -1.73 -0.04 -0.10 -0.04 1.64 -0.27 1weqA12 LEU 46 HB3 -0.39 0.02 0.07 -0.04 1.64 1.30 1weqA12 LEU 46 HG -0.33 0.03 -0.44 -0.04 1.64 0.86 1weqA12 LEU 46 HD13 -0.88 -0.00 -0.31 -0.04 0.93 -0.30 1weqA12 LEU 46 HD23 -0.18 0.03 -0.10 -0.04 0.89 0.60 1weqA12 ILE 47 H -0.32 0.72 0.21 -0.55 8.25 8.32 1weqA12 ILE 47 HA -0.02 0.14 0.83 -0.75 4.18 4.37 1weqA12 ILE 47 HB -0.25 0.12 0.05 -0.04 1.89 1.77 1weqA12 ILE 47 HG12 -0.03 0.03 -0.27 -0.04 1.49 1.18 1weqA12 ILE 47 HG13 -0.09 0.08 -0.33 -0.04 1.21 0.83 1weqA12 ILE 47 HG23 0.22 0.02 -0.17 -0.04 0.93 0.96 1weqA12 ILE 47 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.64 1weqA12 LEU 48 H 0.11 0.20 0.15 -0.55 8.37 8.28 1weqA12 LEU 48 HA 0.42 0.26 0.96 -0.75 4.35 5.23 1weqA12 LEU 48 HB2 0.08 0.01 0.10 -0.04 1.64 1.79 1weqA12 LEU 48 HB3 0.11 0.02 -0.01 -0.04 1.64 1.72 1weqA12 LEU 48 HG 0.03 -0.09 -0.22 -0.04 1.64 1.32 1weqA12 LEU 48 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 1weqA12 LEU 48 HD23 0.16 0.05 -0.13 -0.04 0.89 0.92 1weqA12 CYS 49 H 0.18 0.34 0.16 -0.55 8.50 8.62 1weqA12 CYS 49 HA -0.70 0.23 0.33 -0.75 4.58 3.68 1weqA12 CYS 49 HB2 -0.69 0.03 0.21 -0.04 2.97 2.49 1weqA12 CYS 49 HB3 -0.24 -0.21 0.25 -0.04 2.97 2.73 1weqA12 ALA 50 H -0.31 0.08 0.37 -0.55 8.40 8.00 1weqA12 ALA 50 HA -0.06 0.31 0.86 -0.75 4.34 4.70 1weqA12 ALA 50 HB3 -0.07 -0.01 0.05 -0.04 1.41 1.34 1weqA12 THR 51 H -0.20 -0.04 0.16 -0.55 8.28 7.65 1weqA12 THR 51 HA -0.10 0.15 0.38 -0.75 4.39 4.06 1weqA12 THR 51 HB -0.20 -0.24 0.19 -0.04 4.32 4.03 1weqA12 THR 51 HG23 -0.11 0.05 -0.09 -0.04 1.22 1.02 1weqA12 CYS 52 H -0.19 -0.20 -0.04 -0.55 8.50 7.53 1weqA12 CYS 52 HA -0.09 0.31 0.79 -0.75 4.58 4.83 1weqA12 CYS 52 HB2 -0.10 0.12 -0.02 -0.04 2.97 2.93 1weqA12 CYS 52 HB3 -0.15 0.02 -0.01 -0.04 2.97 2.79 1weqA12 GLY 53 H -0.17 -0.29 -0.16 -0.55 8.43 7.26 1weqA12 GLY 53 HA2 -0.07 0.08 0.17 -0.51 4.01 3.68 1weqA12 GLY 53 HA3 -0.04 0.26 0.37 -0.51 4.01 4.09 1weqA12 SER 54 H -0.11 -0.25 0.09 -0.55 8.46 7.65 1weqA12 SER 54 HA -0.10 0.33 0.92 -0.75 4.49 4.89 1weqA12 SER 54 HB2 -0.05 -0.17 0.03 -0.04 3.95 3.72 1weqA12 SER 54 HB3 -0.11 0.03 -0.06 -0.04 3.93 3.74 1weqA12 HIS 55 H 0.02 -0.21 0.19 -0.55 8.41 7.87 1weqA12 HIS 55 HA -0.38 0.21 0.58 -0.75 4.63 4.28 1weqA12 HIS 55 HB2 0.07 -0.16 0.13 -0.04 3.26 3.27 1weqA12 HIS 55 HB3 0.42 0.08 0.04 -0.04 3.20 3.70 1weqA12 HIS 55 HD2 -0.20 -0.07 -0.09 -0.04 6.97 6.56 1weqA12 HIS 55 HE1 0.06 0.07 0.05 -0.04 7.75 7.89 1weqA12 GLY 56 H 0.55 0.26 0.13 -0.55 8.43 8.81 1weqA12 GLY 56 HA2 0.27 0.32 0.76 -0.51 4.01 4.85 1weqA12 GLY 56 HA3 0.25 0.10 0.17 -0.51 4.01 4.02 1weqA12 THR 57 H -0.22 0.77 0.23 -0.55 8.28 8.51 1weqA12 THR 57 HA 0.04 0.07 0.60 -0.75 4.39 4.34 1weqA12 THR 57 HB -0.03 -0.11 -0.23 -0.04 4.32 3.91 1weqA12 THR 57 HG23 -0.56 0.02 -0.15 -0.04 1.22 0.49 1weqA12 HIS 58 H 0.36 0.03 0.08 -0.55 8.41 8.34 1weqA12 HIS 58 HA 0.26 0.43 0.22 -0.75 4.63 4.79 1weqA12 HIS 58 HB2 0.32 -0.16 0.08 -0.04 3.26 3.47 1weqA12 HIS 58 HB3 0.49 -0.07 0.21 -0.04 3.20 3.79 1weqA12 HIS 58 HD2 -0.01 0.14 0.14 -0.04 6.97 7.19 1weqA12 HIS 58 HE1 -0.12 0.05 0.06 -0.04 7.75 7.70 1weqA12 ARG 59 H 0.13 0.13 0.07 -0.55 8.46 8.24 1weqA12 ARG 59 HA -0.15 0.25 0.68 -0.75 4.34 4.36 1weqA12 ARG 59 HB2 -0.08 -0.02 -0.03 -0.04 1.90 1.72 1weqA12 ARG 59 HB3 -0.20 -0.02 0.15 -0.04 1.80 1.69 1weqA12 ARG 59 HG2 -0.08 0.03 -0.04 -0.04 1.67 1.53 1weqA12 ARG 59 HG3 -0.08 0.07 -0.04 -0.04 1.67 1.58 1weqA12 ARG 59 HD2 -0.12 -0.08 -0.44 -0.04 3.22 2.54 1weqA12 ARG 59 HD3 -0.07 0.12 -0.14 -0.04 3.22 3.09 1weqA12 ASP 60 H -0.33 0.43 0.25 -0.55 8.40 8.20 1weqA12 ASP 60 HA -0.16 0.16 0.44 -0.75 4.63 4.33 1weqA12 ASP 60 HB2 -0.97 0.04 0.20 -0.04 2.71 1.95 1weqA12 ASP 60 HB3 -0.28 0.02 0.08 -0.04 2.70 2.48 1weqA12 CYS 61 H 0.09 -0.04 -0.61 -0.55 8.50 7.39 1weqA12 CYS 61 HA 0.15 0.20 0.62 -0.75 4.58 4.79 1weqA12 CYS 61 HB2 0.29 -0.11 0.12 -0.04 2.97 3.23 1weqA12 CYS 61 HB3 0.24 -0.03 -0.05 -0.04 2.97 3.08 1weqA12 SER 62 H -0.10 0.21 -0.41 -0.55 8.46 7.62 1weqA12 SER 62 HA -0.05 0.06 0.52 -0.75 4.49 4.27 1weqA12 SER 62 HB2 -0.62 0.06 -0.00 -0.04 3.95 3.35 1weqA12 SER 62 HB3 -0.52 0.05 0.00 -0.04 3.93 3.42 1weqA12 SER 63 H -0.01 0.16 -1.20 -0.55 8.46 6.86 1weqA12 SER 63 HA -0.01 0.07 0.25 -0.75 4.49 4.06 1weqA12 SER 63 HB2 0.02 -0.03 0.11 -0.04 3.95 4.02 1weqA12 SER 63 HB3 0.03 -0.02 -0.09 -0.04 3.93 3.81 1weqA12 LEU 64 H -0.06 0.10 -0.16 -0.55 8.37 7.71 1weqA12 LEU 64 HA 0.02 0.18 0.77 -0.75 4.35 4.57 1weqA12 LEU 64 HB2 -0.07 -0.01 -0.12 -0.04 1.64 1.40 1weqA12 LEU 64 HB3 0.01 -0.09 0.07 -0.04 1.64 1.58 1weqA12 LEU 64 HG -0.15 -0.07 -0.31 -0.04 1.64 1.07 1weqA12 LEU 64 HD13 -0.19 -0.03 -0.01 -0.04 0.93 0.65 1weqA12 LEU 64 HD23 0.11 0.02 -0.08 -0.04 0.89 0.89 1weqA12 ARG 65 H 0.01 0.10 0.14 -0.55 8.46 8.15 1weqA12 ARG 65 HA -0.02 0.26 0.75 -0.75 4.34 4.57 1weqA12 ARG 65 HB2 0.00 -0.02 0.08 -0.04 1.90 1.93 1weqA12 ARG 65 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.73 1weqA12 ARG 65 HG2 -0.00 0.04 0.01 -0.04 1.67 1.68 1weqA12 ARG 65 HG3 0.00 0.04 -0.11 -0.04 1.67 1.57 1weqA12 ARG 65 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1weqA12 ARG 65 HD3 0.01 0.04 -0.01 -0.04 3.22 3.21 1weqA12 PRO 66 HA -0.06 0.10 0.39 -0.51 4.44 4.37 1weqA12 PRO 66 HB2 -0.04 0.05 0.07 -0.04 2.28 2.32 1weqA12 PRO 66 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 1weqA12 PRO 66 HG2 -0.02 0.05 -0.01 -0.04 2.03 2.01 1weqA12 PRO 66 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 1weqA12 PRO 66 HD2 -0.02 0.09 0.20 -0.04 3.68 3.90 1weqA12 PRO 66 HD3 -0.04 0.20 0.19 -0.04 3.65 3.97 1weqA12 ASN 67 H -0.02 -0.03 -0.73 -0.55 8.53 7.20 1weqA12 ASN 67 HA -0.01 0.26 0.78 -0.75 4.76 5.03 1weqA12 ASN 67 HB2 -0.01 -0.03 -0.02 -0.04 2.88 2.79 1weqA12 ASN 67 HB3 -0.01 0.02 0.12 -0.04 2.79 2.89 1weqA12 ASN 67 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 1weqA12 ASN 67 HD22 -0.01 0.02 -0.09 -0.04 7.74 7.62 1weqA12 SER 68 H -0.01 0.36 -0.20 -0.55 8.46 8.07 1weqA12 SER 68 HA 0.02 0.04 0.60 -0.75 4.49 4.39 1weqA12 SER 68 HB2 0.02 -0.19 0.15 -0.04 3.95 3.89 1weqA12 SER 68 HB3 0.02 0.07 0.01 -0.04 3.93 4.00 1weqA12 LYS 69 H 0.02 0.09 0.20 -0.55 8.42 8.18 1weqA12 LYS 69 HA 0.02 0.17 0.64 -0.75 4.32 4.39 1weqA12 LYS 69 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 1weqA12 LYS 69 HB3 0.01 -0.07 0.17 -0.04 1.79 1.86 1weqA12 LYS 69 HG2 0.01 0.01 -0.21 -0.04 1.46 1.23 1weqA12 LYS 69 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1weqA12 LYS 69 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1weqA12 LYS 69 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 1weqA12 LYS 69 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1weqA12 LYS 69 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1weqA12 LYS 70 H 0.04 0.07 0.15 -0.55 8.42 8.12 1weqA12 LYS 70 HA 0.09 0.26 0.87 -0.75 4.32 4.79 1weqA12 LYS 70 HB2 0.02 0.04 0.06 -0.04 1.87 1.95 1weqA12 LYS 70 HB3 0.02 0.03 -0.10 -0.04 1.79 1.70 1weqA12 LYS 70 HG2 0.01 -0.07 0.06 -0.04 1.46 1.42 1weqA12 LYS 70 HG3 -0.02 -0.04 -0.27 -0.04 1.46 1.10 1weqA12 LYS 70 HD2 -0.02 0.04 -0.05 -0.04 1.69 1.62 1weqA12 LYS 70 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1weqA12 LYS 70 HE2 -0.05 -0.06 -0.08 -0.04 2.99 2.77 1weqA12 LYS 70 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.91 1weqA12 TRP 71 H 0.22 0.28 0.10 -0.55 7.97 8.01 1weqA12 TRP 71 HA -0.02 0.20 0.93 -0.75 4.62 4.99 1weqA12 TRP 71 HB2 -0.01 0.06 -0.09 -0.04 3.23 3.15 1weqA12 TRP 71 HB3 -0.01 0.03 -0.10 -0.04 3.23 3.11 1weqA12 TRP 71 HD1 0.00 0.01 0.06 -0.04 7.22 7.25 1weqA12 TRP 71 HE1 0.02 -0.01 0.03 -0.04 10.20 10.20 1weqA12 TRP 71 HE3 -0.01 0.08 -0.70 -0.04 7.59 6.93 1weqA12 TRP 71 HZ2 0.07 -0.04 -0.12 -0.04 7.44 7.31 1weqA12 TRP 71 HZ3 0.02 0.10 -0.14 -0.04 7.13 7.07 1weqA12 TRP 71 HH2 0.14 -0.14 -0.32 -0.04 7.19 6.83 1weqA12 GLU 72 H -0.49 0.29 0.18 -0.55 8.60 8.02 1weqA12 GLU 72 HA -0.82 -0.11 1.08 -0.75 4.29 3.68 1weqA12 GLU 72 HB2 -0.29 0.10 0.09 -0.04 2.09 1.96 1weqA12 GLU 72 HB3 -0.36 -0.00 0.12 -0.04 1.99 1.71 1weqA12 GLU 72 HG2 -0.18 0.08 -0.01 -0.04 2.34 2.19 1weqA12 GLU 72 HG3 -0.25 -0.11 -0.15 -0.04 2.34 1.78 1weqA12 CYS 73 H -0.78 -0.04 0.23 -0.55 8.50 7.37 1weqA12 CYS 73 HA -0.36 0.25 0.59 -0.75 4.58 4.30 1weqA12 CYS 73 HB2 -1.00 0.07 0.17 -0.04 2.97 2.17 1weqA12 CYS 73 HB3 -0.71 -0.06 0.18 -0.04 2.97 2.34 1weqA12 ASN 74 H -0.05 0.19 0.16 -0.55 8.53 8.29 1weqA12 ASN 74 HA -0.02 0.11 0.37 -0.75 4.76 4.46 1weqA12 ASN 74 HB2 0.10 0.08 0.13 -0.04 2.88 3.15 1weqA12 ASN 74 HB3 0.06 -0.09 0.16 -0.04 2.79 2.89 1weqA12 ASN 74 HD21 0.07 -0.06 -0.08 -0.04 7.03 6.92 1weqA12 ASN 74 HD22 0.04 0.04 -0.13 -0.04 7.74 7.64 1weqA12 GLU 75 H -0.18 0.03 -0.06 -0.55 8.60 7.84 1weqA12 GLU 75 HA -0.08 0.11 0.25 -0.75 4.29 3.82 1weqA12 GLU 75 HB2 -0.14 -0.06 0.09 -0.04 2.09 1.94 1weqA12 GLU 75 HB3 -0.23 -0.09 -0.05 -0.04 1.99 1.58 1weqA12 GLU 75 HG2 -0.21 -0.03 -0.01 -0.04 2.34 2.05 1weqA12 GLU 75 HG3 -0.17 0.08 -0.05 -0.04 2.34 2.15 1weqA12 CYS 76 H -0.26 -0.15 -0.63 -0.55 8.50 6.91 1weqA12 CYS 76 HA -0.15 0.09 0.49 -0.75 4.58 4.26 1weqA12 CYS 76 HB2 -0.28 -0.02 0.17 -0.04 2.97 2.79 1weqA12 CYS 76 HB3 -0.19 0.02 0.01 -0.04 2.97 2.77 1weqA12 LEU 77 H -0.17 0.45 0.10 -0.55 8.37 8.21 1weqA12 LEU 77 HA -0.08 -0.03 0.34 -0.75 4.35 3.82 1weqA12 LEU 77 HB2 -0.05 0.08 0.15 -0.04 1.64 1.77 1weqA12 LEU 77 HB3 -0.03 -0.06 0.07 -0.04 1.64 1.58 1weqA12 LEU 77 HG -0.13 0.08 -0.20 -0.04 1.64 1.34 1weqA12 LEU 77 HD13 0.06 0.00 -0.05 -0.04 0.93 0.90 1weqA12 LEU 77 HD23 -0.05 -0.02 0.04 -0.04 0.89 0.82 1weqA12 PRO 78 HA -0.04 0.20 0.41 -0.51 4.44 4.50 1weqA12 PRO 78 HB2 -0.02 0.02 0.07 -0.04 2.28 2.30 1weqA12 PRO 78 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 1weqA12 PRO 78 HG2 -0.01 0.03 -0.02 -0.04 2.03 1.98 1weqA12 PRO 78 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 1weqA12 PRO 78 HD2 -0.03 0.04 0.20 -0.04 3.68 3.85 1weqA12 PRO 78 HD3 -0.04 0.10 0.17 -0.04 3.65 3.84 1weqA12 ALA 79 H -0.02 -0.00 -0.97 -0.55 8.40 6.86 1weqA12 ALA 79 HA 0.00 -0.02 0.29 -0.75 4.34 3.86 1weqA12 ALA 79 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.34 1weqA12 SER 80 H -0.02 0.34 -0.27 -0.55 8.46 7.97 1weqA12 SER 80 HA -0.00 0.14 0.77 -0.75 4.49 4.65 1weqA12 SER 80 HB2 -0.00 0.04 -0.09 -0.04 3.95 3.85 1weqA12 SER 80 HB3 0.00 -0.09 0.09 -0.04 3.93 3.88 1weqA12 GLY 81 H -0.01 0.05 0.12 -0.55 8.43 8.05 1weqA12 GLY 81 HA2 -0.02 0.18 0.47 -0.51 4.01 4.13 1weqA12 GLY 81 HA3 -0.01 -0.06 0.36 -0.51 4.01 3.79 1weqA12 PRO 82 HA -0.07 0.21 0.30 -0.51 4.44 4.37 1weqA12 PRO 82 HB2 -0.06 -0.01 0.03 -0.04 2.28 2.20 1weqA12 PRO 82 HB3 -0.06 0.11 0.10 -0.04 2.02 2.12 1weqA12 PRO 82 HG2 -0.03 -0.00 -0.01 -0.04 2.03 1.94 1weqA12 PRO 82 HG3 -0.04 0.06 0.06 -0.04 2.03 2.07 1weqA12 PRO 82 HD2 -0.02 0.02 0.21 -0.04 3.68 3.85 1weqA12 PRO 82 HD3 -0.04 0.25 0.21 -0.04 3.65 4.04 1weqA12 SER 83 H -0.02 0.02 -0.77 -0.55 8.46 7.14 1weqA12 SER 83 HA -0.01 0.04 0.30 -0.75 4.49 4.06 1weqA12 SER 83 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.94 1weqA12 SER 83 HB3 0.00 -0.00 0.01 -0.04 3.93 3.89 1weqA12 SER 84 H -0.01 0.21 -0.33 -0.55 8.46 7.78 1weqA12 SER 84 HA 0.07 0.06 0.56 -0.75 4.49 4.43 1weqA12 SER 84 HB2 0.03 0.06 0.08 -0.04 3.95 4.09 1weqA12 SER 84 HB3 0.15 -0.01 0.16 -0.04 3.93 4.18 1weqA12 GLY 85 H -0.07 0.54 -0.45 -0.55 8.43 7.90 1weqA12 GLY 85 HA2 -0.26 0.08 0.17 -0.51 4.01 3.49 1weqA12 GLY 85 HA3 -0.16 0.04 0.19 -0.51 4.01 3.56