============================================================================= 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. TRP 8 1.040 -13.826 10.975 -14.014 -99.200 -91.000 TRP6 8 1.020 -15.351 10.922 -15.799 -99.200 -91.000 PHE 26 1.000 5.828 6.683 3.950 -99.200 -91.000 PHE 27 1.000 4.496 8.744 12.092 -99.200 -91.000 TRP 51 1.040 10.411 6.934 -2.177 -99.200 -91.000 TRP6 51 1.020 9.113 7.227 -0.243 -99.200 -91.000 TYR 53 0.840 0.420 5.206 -6.491 -99.200 -91.000 TRP 64 1.040 4.011 7.244 -5.668 -99.200 -91.000 TRP6 64 1.020 5.286 5.745 -6.950 -99.200 -91.000 PHE 65 1.000 4.124 0.263 -0.806 -99.200 -91.000 PHE 69 1.000 10.459 3.413 6.549 -99.200 -91.000 PHE 72 1.000 7.554 -5.958 -2.827 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6bA16 GLY 1 HA2 -0.00 -0.10 0.17 -0.51 4.01 3.56 1x6bA16 GLY 1 HA3 -0.00 -0.02 0.18 -0.51 4.01 3.66 1x6bA16 SER 2 H -0.00 0.04 0.03 -0.55 8.46 7.98 1x6bA16 SER 2 HA -0.00 -0.07 0.38 -0.75 4.49 4.04 1x6bA16 SER 2 HB2 -0.00 -0.07 -0.15 -0.04 3.95 3.69 1x6bA16 SER 2 HB3 -0.00 0.19 0.12 -0.04 3.93 4.20 1x6bA16 SER 3 H -0.01 0.05 0.07 -0.55 8.46 8.02 1x6bA16 SER 3 HA -0.01 0.14 0.49 -0.75 4.49 4.37 1x6bA16 SER 3 HB2 -0.02 0.08 0.04 -0.04 3.95 4.01 1x6bA16 SER 3 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.94 1x6bA16 GLY 4 H 0.00 0.27 0.26 -0.55 8.43 8.41 1x6bA16 GLY 4 HA2 0.00 0.12 0.78 -0.51 4.01 4.40 1x6bA16 GLY 4 HA3 0.01 -0.01 0.29 -0.51 4.01 3.78 1x6bA16 SER 5 H 0.02 0.04 0.09 -0.55 8.46 8.07 1x6bA16 SER 5 HA 0.03 -0.08 0.45 -0.75 4.49 4.13 1x6bA16 SER 5 HB2 0.03 0.00 0.08 -0.04 3.95 4.02 1x6bA16 SER 5 HB3 0.02 -0.07 -0.12 -0.04 3.93 3.72 1x6bA16 SER 6 H 0.04 0.01 0.12 -0.55 8.46 8.08 1x6bA16 SER 6 HA 0.03 0.12 0.34 -0.75 4.49 4.22 1x6bA16 SER 6 HB2 0.10 -0.03 0.06 -0.04 3.95 4.04 1x6bA16 SER 6 HB3 0.06 -0.01 0.09 -0.04 3.93 4.04 1x6bA16 GLY 7 H 0.05 0.16 0.07 -0.55 8.43 8.16 1x6bA16 GLY 7 HA2 0.11 -0.06 0.38 -0.51 4.01 3.94 1x6bA16 GLY 7 HA3 0.05 0.17 0.31 -0.51 4.01 4.03 1x6bA16 TRP 8 H 0.27 0.04 0.07 -0.55 7.97 7.80 1x6bA16 TRP 8 HA 0.01 0.24 0.88 -0.75 4.62 5.00 1x6bA16 TRP 8 HB2 0.01 -0.03 0.14 -0.04 3.23 3.31 1x6bA16 TRP 8 HB3 0.01 -0.03 0.05 -0.04 3.23 3.21 1x6bA16 TRP 8 HD1 0.01 -0.04 -0.09 -0.04 7.22 7.06 1x6bA16 TRP 8 HE1 0.01 0.01 -0.02 -0.04 10.20 10.15 1x6bA16 TRP 8 HE3 0.01 -0.02 -0.07 -0.04 7.59 7.46 1x6bA16 TRP 8 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 1x6bA16 TRP 8 HZ3 0.01 0.00 -0.02 -0.04 7.13 7.08 1x6bA16 TRP 8 HH2 0.01 0.00 -0.01 -0.04 7.19 7.15 1x6bA16 GLN 9 H 0.25 -0.05 0.05 -0.55 8.47 8.18 1x6bA16 GLN 9 HA 0.09 0.16 0.43 -0.75 4.36 4.28 1x6bA16 GLN 9 HB2 0.20 0.13 -0.34 -0.04 2.15 2.10 1x6bA16 GLN 9 HB3 0.15 -0.07 -0.01 -0.04 2.02 2.05 1x6bA16 GLN 9 HG2 0.06 0.06 0.12 -0.04 2.40 2.60 1x6bA16 GLN 9 HG3 0.08 -0.01 0.01 -0.04 2.39 2.43 1x6bA16 GLN 9 HE21 0.07 -0.02 -0.08 -0.04 6.97 6.90 1x6bA16 GLN 9 HE22 0.05 -0.01 -0.10 -0.04 7.69 7.58 1x6bA16 GLY 10 H 0.12 0.12 -0.01 -0.55 8.43 8.11 1x6bA16 GLY 10 HA2 0.05 0.11 0.46 -0.51 4.01 4.12 1x6bA16 GLY 10 HA3 0.04 0.11 0.39 -0.51 4.01 4.05 1x6bA16 LEU 11 H 0.05 0.21 0.01 -0.55 8.37 8.09 1x6bA16 LEU 11 HA -0.02 0.16 0.88 -0.75 4.35 4.62 1x6bA16 LEU 11 HB2 -0.05 -0.09 0.12 -0.04 1.64 1.58 1x6bA16 LEU 11 HB3 -0.09 0.09 0.04 -0.04 1.64 1.64 1x6bA16 LEU 11 HG -0.03 -0.01 -0.35 -0.04 1.64 1.21 1x6bA16 LEU 11 HD13 -0.32 0.00 -0.03 -0.04 0.93 0.54 1x6bA16 LEU 11 HD23 -0.09 0.02 0.03 -0.04 0.89 0.81 1x6bA16 SER 12 H -0.01 0.04 0.03 -0.55 8.46 7.98 1x6bA16 SER 12 HA -0.00 0.25 1.01 -0.75 4.49 5.00 1x6bA16 SER 12 HB2 0.00 -0.09 0.01 -0.04 3.95 3.83 1x6bA16 SER 12 HB3 -0.00 0.09 -0.10 -0.04 3.93 3.88 1x6bA16 SER 13 H -0.01 -0.02 0.09 -0.55 8.46 7.98 1x6bA16 SER 13 HA -0.01 -0.02 0.44 -0.75 4.49 4.14 1x6bA16 SER 13 HB2 -0.02 0.16 -0.34 -0.04 3.95 3.72 1x6bA16 SER 13 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 1x6bA16 LYS 14 H -0.01 0.24 0.21 -0.55 8.42 8.31 1x6bA16 LYS 14 HA -0.01 0.18 0.54 -0.75 4.32 4.27 1x6bA16 LYS 14 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.87 1x6bA16 LYS 14 HB3 -0.01 0.14 -0.24 -0.04 1.79 1.63 1x6bA16 LYS 14 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.25 1x6bA16 LYS 14 HG3 -0.01 0.06 -0.08 -0.04 1.46 1.38 1x6bA16 LYS 14 HD2 -0.01 0.07 -0.21 -0.04 1.69 1.50 1x6bA16 LYS 14 HD3 -0.01 -0.18 -0.16 -0.04 1.68 1.30 1x6bA16 LYS 14 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.92 1x6bA16 LYS 14 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.92 1x6bA16 GLY 15 H -0.01 0.15 0.01 -0.55 8.43 8.03 1x6bA16 GLY 15 HA2 -0.00 0.12 0.49 -0.51 4.01 4.11 1x6bA16 GLY 15 HA3 -0.00 0.01 0.38 -0.51 4.01 3.89 1x6bA16 ASP 16 H 0.00 0.18 0.03 -0.55 8.40 8.06 1x6bA16 ASP 16 HA 0.00 0.25 0.98 -0.75 4.63 5.11 1x6bA16 ASP 16 HB2 0.01 -0.01 0.22 -0.04 2.71 2.89 1x6bA16 ASP 16 HB3 0.01 0.05 0.12 -0.04 2.70 2.83 1x6bA16 LEU 17 H -0.00 0.14 -0.18 -0.55 8.37 7.78 1x6bA16 LEU 17 HA 0.02 0.15 0.70 -0.75 4.35 4.46 1x6bA16 LEU 17 HB2 -0.01 -0.11 0.06 -0.04 1.64 1.54 1x6bA16 LEU 17 HB3 -0.00 0.29 0.12 -0.04 1.64 2.01 1x6bA16 LEU 17 HG -0.00 -0.22 -0.09 -0.04 1.64 1.30 1x6bA16 LEU 17 HD13 -0.01 0.07 0.07 -0.04 0.93 1.02 1x6bA16 LEU 17 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1x6bA16 PRO 18 HA 0.05 0.19 0.64 -0.51 4.44 4.81 1x6bA16 PRO 18 HB2 0.15 -0.06 -0.00 -0.04 2.28 2.33 1x6bA16 PRO 18 HB3 0.15 0.13 0.21 -0.04 2.02 2.47 1x6bA16 PRO 18 HG2 0.10 -0.04 0.03 -0.04 2.03 2.07 1x6bA16 PRO 18 HG3 0.11 0.03 0.07 -0.04 2.03 2.20 1x6bA16 PRO 18 HD2 0.03 0.23 0.21 -0.04 3.68 4.11 1x6bA16 PRO 18 HD3 0.04 0.14 0.23 -0.04 3.65 4.02 1x6bA16 GLN 19 H 0.01 0.20 0.32 -0.55 8.47 8.45 1x6bA16 GLN 19 HA -0.10 0.33 1.18 -0.75 4.36 5.01 1x6bA16 GLN 19 HB2 -0.04 -0.04 0.09 -0.04 2.15 2.12 1x6bA16 GLN 19 HB3 -0.09 -0.04 0.02 -0.04 2.02 1.87 1x6bA16 GLN 19 HG2 -0.06 0.02 -0.13 -0.04 2.40 2.19 1x6bA16 GLN 19 HG3 -0.03 0.12 -0.35 -0.04 2.39 2.10 1x6bA16 GLN 19 HE21 -0.02 0.07 -0.06 -0.04 6.97 6.91 1x6bA16 GLN 19 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.57 1x6bA16 VAL 20 H -0.27 0.49 0.34 -0.55 8.24 8.25 1x6bA16 VAL 20 HA -0.21 0.24 0.88 -0.75 4.13 4.29 1x6bA16 VAL 20 HB -0.39 -0.07 -0.35 -0.04 2.12 1.27 1x6bA16 VAL 20 HG13 -0.82 0.05 -0.42 -0.04 0.97 -0.27 1x6bA16 VAL 20 HG23 -0.93 0.02 -0.17 -0.04 0.95 -0.18 1x6bA16 GLU 21 H -0.13 0.62 0.29 -0.55 8.60 8.83 1x6bA16 GLU 21 HA -0.14 0.38 0.96 -0.75 4.29 4.74 1x6bA16 GLU 21 HB2 -0.07 0.01 -0.02 -0.04 2.09 1.97 1x6bA16 GLU 21 HB3 -0.05 -0.01 0.12 -0.04 1.99 2.00 1x6bA16 GLU 21 HG2 -0.05 -0.02 -0.35 -0.04 2.34 1.88 1x6bA16 GLU 21 HG3 -0.06 0.01 -0.35 -0.04 2.34 1.90 1x6bA16 ILE 22 H -0.13 0.97 0.35 -0.55 8.25 8.89 1x6bA16 ILE 22 HA -0.08 0.31 0.61 -0.75 4.18 4.27 1x6bA16 ILE 22 HB -0.06 -0.02 0.22 -0.04 1.89 1.99 1x6bA16 ILE 22 HG12 -0.17 0.09 -0.00 -0.04 1.49 1.36 1x6bA16 ILE 22 HG13 -0.06 -0.09 -0.04 -0.04 1.21 0.98 1x6bA16 ILE 22 HG23 0.02 -0.05 -0.34 -0.04 0.93 0.52 1x6bA16 ILE 22 HD13 -0.34 0.02 -0.15 -0.04 0.88 0.38 1x6bA16 THR 23 H -0.01 0.21 -0.04 -0.55 8.28 7.89 1x6bA16 THR 23 HA -0.02 0.01 0.36 -0.75 4.39 3.97 1x6bA16 THR 23 HB -0.00 -0.01 -0.01 -0.04 4.32 4.26 1x6bA16 THR 23 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 1x6bA16 LYS 24 H -0.03 0.25 -0.11 -0.55 8.42 7.98 1x6bA16 LYS 24 HA -0.09 0.09 0.82 -0.75 4.32 4.38 1x6bA16 LYS 24 HB2 -0.19 0.00 0.04 -0.04 1.87 1.69 1x6bA16 LYS 24 HB3 -0.10 0.03 -0.11 -0.04 1.79 1.57 1x6bA16 LYS 24 HG2 -0.12 -0.10 0.06 -0.04 1.46 1.26 1x6bA16 LYS 24 HG3 -0.51 0.13 -0.06 -0.04 1.46 0.98 1x6bA16 LYS 24 HD2 -0.24 -0.00 -0.03 -0.04 1.69 1.38 1x6bA16 LYS 24 HD3 -0.09 -0.01 -0.06 -0.04 1.68 1.49 1x6bA16 LYS 24 HE2 0.13 0.07 0.01 -0.04 2.99 3.16 1x6bA16 LYS 24 HE3 -0.19 -0.04 -0.07 -0.04 2.99 2.64 1x6bA16 ALA 25 H -0.14 0.04 0.04 -0.55 8.40 7.79 1x6bA16 ALA 25 HA -0.09 0.09 -0.05 -0.75 4.34 3.53 1x6bA16 ALA 25 HB3 -0.30 -0.05 0.15 -0.04 1.41 1.17 1x6bA16 PHE 26 H -0.02 0.22 0.17 -0.55 8.34 8.17 1x6bA16 PHE 26 HA -0.20 0.20 0.85 -0.75 4.62 4.72 1x6bA16 PHE 26 HB2 0.22 0.13 0.00 -0.04 3.15 3.47 1x6bA16 PHE 26 HB3 0.10 -0.06 0.20 -0.04 3.06 3.26 1x6bA16 PHE 26 HD2 0.34 0.10 0.07 -0.04 7.28 7.74 1x6bA16 PHE 26 HE2 0.53 -0.01 0.10 -0.04 7.38 7.96 1x6bA16 PHE 26 HZ 0.67 -0.07 0.07 -0.04 7.32 7.94 1x6bA16 PHE 27 H -0.60 0.18 -0.05 -0.55 8.34 7.32 1x6bA16 PHE 27 HA -0.13 -0.04 0.41 -0.75 4.62 4.10 1x6bA16 PHE 27 HB2 -0.04 -0.00 0.12 -0.04 3.15 3.18 1x6bA16 PHE 27 HB3 -0.06 0.09 -0.00 -0.04 3.06 3.05 1x6bA16 PHE 27 HD2 -0.02 0.00 0.00 -0.04 7.28 7.22 1x6bA16 PHE 27 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.32 1x6bA16 PHE 27 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 1x6bA16 ALA 28 H -0.15 0.02 0.18 -0.55 8.40 7.91 1x6bA16 ALA 28 HA -0.49 -0.01 0.37 -0.75 4.34 3.46 1x6bA16 ALA 28 HB3 -0.07 -0.01 -0.30 -0.04 1.41 1.00 1x6bA16 LYS 29 H -0.01 -0.07 0.23 -0.55 8.42 8.02 1x6bA16 LYS 29 HA 0.01 0.24 0.91 -0.75 4.32 4.73 1x6bA16 LYS 29 HB2 0.04 0.01 0.07 -0.04 1.87 1.95 1x6bA16 LYS 29 HB3 0.07 0.09 -0.00 -0.04 1.79 1.91 1x6bA16 LYS 29 HG2 0.13 0.03 0.04 -0.04 1.46 1.61 1x6bA16 LYS 29 HG3 0.06 -0.21 0.13 -0.04 1.46 1.39 1x6bA16 LYS 29 HD2 0.01 -0.03 -0.31 -0.04 1.69 1.32 1x6bA16 LYS 29 HD3 0.04 0.03 -0.07 -0.04 1.68 1.64 1x6bA16 LYS 29 HE2 0.10 0.01 -0.01 -0.04 2.99 3.05 1x6bA16 LYS 29 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 1x6bA16 GLN 30 H 0.00 -0.13 0.17 -0.55 8.47 7.97 1x6bA16 GLN 30 HA -0.02 0.26 0.68 -0.75 4.36 4.52 1x6bA16 GLN 30 HB2 -0.10 -0.04 0.17 -0.04 2.15 2.13 1x6bA16 GLN 30 HB3 -0.09 -0.15 0.24 -0.04 2.02 1.97 1x6bA16 GLN 30 HG2 -0.06 0.10 0.02 -0.04 2.40 2.43 1x6bA16 GLN 30 HG3 -0.06 0.00 0.03 -0.04 2.39 2.32 1x6bA16 GLN 30 HE21 -0.09 0.03 0.04 -0.04 6.97 6.91 1x6bA16 GLN 30 HE22 -0.15 0.04 0.02 -0.04 7.69 7.56 1x6bA16 ALA 31 H -0.03 0.15 0.19 -0.55 8.40 8.16 1x6bA16 ALA 31 HA 0.02 0.28 0.74 -0.75 4.34 4.63 1x6bA16 ALA 31 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1x6bA16 ASP 32 H -0.02 -0.13 -0.06 -0.55 8.40 7.64 1x6bA16 ASP 32 HA 0.15 0.30 0.90 -0.75 4.63 5.23 1x6bA16 ASP 32 HB2 -0.04 0.00 0.01 -0.04 2.71 2.65 1x6bA16 ASP 32 HB3 -0.06 0.06 0.05 -0.04 2.70 2.71 1x6bA16 GLU 33 H 0.06 -0.13 -0.20 -0.55 8.60 7.78 1x6bA16 GLU 33 HA 0.41 0.23 0.77 -0.75 4.29 4.95 1x6bA16 GLU 33 HB2 0.08 -0.12 0.07 -0.04 2.09 2.08 1x6bA16 GLU 33 HB3 0.37 0.12 0.14 -0.04 1.99 2.59 1x6bA16 GLU 33 HG2 0.09 0.20 0.06 -0.04 2.34 2.64 1x6bA16 GLU 33 HG3 -0.15 -0.14 -0.00 -0.04 2.34 2.01 1x6bA16 VAL 34 H 0.56 0.39 0.12 -0.55 8.24 8.76 1x6bA16 VAL 34 HA 0.12 0.16 0.76 -0.75 4.13 4.42 1x6bA16 VAL 34 HB 0.17 0.12 -0.31 -0.04 2.12 2.06 1x6bA16 VAL 34 HG13 0.30 -0.03 -0.25 -0.04 0.97 0.95 1x6bA16 VAL 34 HG23 0.11 -0.01 -0.18 -0.04 0.95 0.82 1x6bA16 THR 35 H 0.06 0.15 0.13 -0.55 8.28 8.06 1x6bA16 THR 35 HA -0.04 0.34 0.60 -0.75 4.39 4.54 1x6bA16 THR 35 HB 0.06 0.02 0.13 -0.04 4.32 4.49 1x6bA16 THR 35 HG23 0.16 0.01 -0.07 -0.04 1.22 1.28 1x6bA16 LEU 36 H 0.11 0.07 0.24 -0.55 8.37 8.24 1x6bA16 LEU 36 HA 0.07 0.18 0.90 -0.75 4.35 4.75 1x6bA16 LEU 36 HB2 0.15 0.03 -0.00 -0.04 1.64 1.77 1x6bA16 LEU 36 HB3 0.04 -0.01 0.06 -0.04 1.64 1.69 1x6bA16 LEU 36 HG 0.39 0.24 -0.23 -0.04 1.64 2.01 1x6bA16 LEU 36 HD13 0.25 0.01 -0.05 -0.04 0.93 1.10 1x6bA16 LEU 36 HD23 0.11 -0.00 -0.24 -0.04 0.89 0.72 1x6bA16 GLN 37 H 0.01 0.16 0.10 -0.55 8.47 8.19 1x6bA16 GLN 37 HA -0.02 0.14 0.94 -0.75 4.36 4.67 1x6bA16 GLN 37 HB2 0.00 -0.01 -0.01 -0.04 2.15 2.09 1x6bA16 GLN 37 HB3 -0.00 0.12 -0.01 -0.04 2.02 2.09 1x6bA16 GLN 37 HG2 0.03 -0.05 -0.25 -0.04 2.40 2.09 1x6bA16 GLN 37 HG3 0.02 0.05 -0.05 -0.04 2.39 2.37 1x6bA16 GLN 37 HE21 0.08 -0.01 -0.20 -0.04 6.97 6.80 1x6bA16 GLN 37 HE22 0.13 -0.01 0.00 -0.04 7.69 7.76 1x6bA16 GLN 38 H -0.03 0.08 0.10 -0.55 8.47 8.08 1x6bA16 GLN 38 HA -0.04 0.14 0.14 -0.75 4.36 3.84 1x6bA16 GLN 38 HB2 -0.05 -0.16 0.18 -0.04 2.15 2.08 1x6bA16 GLN 38 HB3 -0.02 -0.03 0.15 -0.04 2.02 2.07 1x6bA16 GLN 38 HG2 -0.03 0.22 0.09 -0.04 2.40 2.63 1x6bA16 GLN 38 HG3 -0.03 -0.03 0.15 -0.04 2.39 2.44 1x6bA16 GLN 38 HE21 -0.02 0.05 -0.06 -0.04 6.97 6.91 1x6bA16 GLN 38 HE22 -0.02 -0.05 -0.06 -0.04 7.69 7.53 1x6bA16 ALA 39 H -0.04 0.91 0.28 -0.55 8.40 9.01 1x6bA16 ALA 39 HA -0.04 -0.04 0.20 -0.75 4.34 3.71 1x6bA16 ALA 39 HB3 -0.02 -0.00 -0.07 -0.04 1.41 1.28 1x6bA16 ASP 40 H -0.06 0.25 0.13 -0.55 8.40 8.18 1x6bA16 ASP 40 HA -0.04 0.23 0.96 -0.75 4.63 5.02 1x6bA16 ASP 40 HB2 -0.05 0.11 0.14 -0.04 2.71 2.87 1x6bA16 ASP 40 HB3 -0.05 -0.02 -0.02 -0.04 2.70 2.57 1x6bA16 VAL 41 H -0.06 0.17 0.17 -0.55 8.24 7.97 1x6bA16 VAL 41 HA -0.13 0.32 0.90 -0.75 4.13 4.46 1x6bA16 VAL 41 HB -0.06 -0.03 0.09 -0.04 2.12 2.08 1x6bA16 VAL 41 HG13 -0.08 -0.00 -0.12 -0.04 0.97 0.73 1x6bA16 VAL 41 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.75 1x6bA16 VAL 42 H -0.21 0.43 0.33 -0.55 8.24 8.25 1x6bA16 VAL 42 HA -0.12 0.04 0.82 -0.75 4.13 4.12 1x6bA16 VAL 42 HB -0.53 0.05 -0.06 -0.04 2.12 1.54 1x6bA16 VAL 42 HG13 -0.08 -0.01 -0.48 -0.04 0.97 0.36 1x6bA16 VAL 42 HG23 -0.14 0.07 -0.29 -0.04 0.95 0.54 1x6bA16 LEU 43 H -0.09 0.59 0.12 -0.55 8.37 8.45 1x6bA16 LEU 43 HA -0.06 0.22 0.86 -0.75 4.35 4.61 1x6bA16 LEU 43 HB2 -0.05 -0.03 0.07 -0.04 1.64 1.59 1x6bA16 LEU 43 HB3 -0.06 -0.01 0.22 -0.04 1.64 1.74 1x6bA16 LEU 43 HG -0.04 0.21 -0.14 -0.04 1.64 1.63 1x6bA16 LEU 43 HD13 -0.03 0.00 -0.12 -0.04 0.93 0.75 1x6bA16 LEU 43 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.79 1x6bA16 VAL 44 H -0.02 0.63 0.33 -0.55 8.24 8.62 1x6bA16 VAL 44 HA 0.06 0.06 0.56 -0.75 4.13 4.06 1x6bA16 VAL 44 HB 0.04 0.06 0.07 -0.04 2.12 2.24 1x6bA16 VAL 44 HG13 0.02 -0.03 -0.14 -0.04 0.97 0.78 1x6bA16 VAL 44 HG23 0.10 -0.04 -0.22 -0.04 0.95 0.75 1x6bA16 LEU 45 H -0.16 0.79 0.38 -0.55 8.37 8.84 1x6bA16 LEU 45 HA -0.03 0.20 0.95 -0.75 4.35 4.71 1x6bA16 LEU 45 HB2 -0.27 -0.07 -0.11 -0.04 1.64 1.15 1x6bA16 LEU 45 HB3 0.03 -0.00 -0.04 -0.04 1.64 1.58 1x6bA16 LEU 45 HG -0.14 0.10 -0.35 -0.04 1.64 1.22 1x6bA16 LEU 45 HD13 -0.26 -0.01 -0.21 -0.04 0.93 0.41 1x6bA16 LEU 45 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.83 1x6bA16 GLN 46 H -0.12 0.27 0.21 -0.55 8.47 8.28 1x6bA16 GLN 46 HA 0.02 0.20 0.84 -0.75 4.36 4.67 1x6bA16 GLN 46 HB2 -0.09 -0.05 -0.05 -0.04 2.15 1.92 1x6bA16 GLN 46 HB3 0.01 -0.01 -0.11 -0.04 2.02 1.87 1x6bA16 GLN 46 HG2 0.08 -0.01 0.01 -0.04 2.40 2.44 1x6bA16 GLN 46 HG3 0.05 0.23 0.09 -0.04 2.39 2.72 1x6bA16 GLN 46 HE21 0.08 0.09 -0.25 -0.04 6.97 6.85 1x6bA16 GLN 46 HE22 0.06 0.00 -0.09 -0.04 7.69 7.63 1x6bA16 GLN 47 H 0.08 0.26 0.14 -0.55 8.47 8.39 1x6bA16 GLN 47 HA 0.10 0.12 1.15 -0.75 4.36 4.97 1x6bA16 GLN 47 HB2 0.09 0.02 0.11 -0.04 2.15 2.33 1x6bA16 GLN 47 HB3 0.11 0.01 -0.03 -0.04 2.02 2.07 1x6bA16 GLN 47 HG2 0.14 0.00 0.02 -0.04 2.40 2.53 1x6bA16 GLN 47 HG3 0.11 -0.00 -0.16 -0.04 2.39 2.30 1x6bA16 GLN 47 HE21 0.16 -0.02 -0.08 -0.04 6.97 6.99 1x6bA16 GLN 47 HE22 0.08 0.02 -0.04 -0.04 7.69 7.71 1x6bA16 GLU 48 H 0.33 0.61 0.30 -0.55 8.60 9.30 1x6bA16 GLU 48 HA 0.15 0.16 1.02 -0.75 4.29 4.86 1x6bA16 GLU 48 HB2 0.48 -0.04 -0.15 -0.04 2.09 2.34 1x6bA16 GLU 48 HB3 0.13 -0.04 -0.01 -0.04 1.99 2.03 1x6bA16 GLU 48 HG2 0.07 0.00 0.04 -0.04 2.34 2.41 1x6bA16 GLU 48 HG3 0.12 0.01 -0.04 -0.04 2.34 2.40 1x6bA16 ASP 49 H 0.07 0.17 0.09 -0.55 8.40 8.18 1x6bA16 ASP 49 HA 0.05 -0.02 0.33 -0.75 4.63 4.23 1x6bA16 ASP 49 HB2 0.03 0.00 0.19 -0.04 2.71 2.89 1x6bA16 ASP 49 HB3 0.03 0.03 0.15 -0.04 2.70 2.87 1x6bA16 GLY 50 H 0.02 0.06 0.18 -0.55 8.43 8.14 1x6bA16 GLY 50 HA2 -0.03 -0.05 0.40 -0.51 4.01 3.82 1x6bA16 GLY 50 HA3 0.11 0.19 0.86 -0.51 4.01 4.66 1x6bA16 TRP 51 H 0.23 1.00 0.19 -0.55 7.97 8.84 1x6bA16 TRP 51 HA -0.01 0.04 0.78 -0.75 4.62 4.68 1x6bA16 TRP 51 HB2 -0.12 0.00 -0.09 -0.04 3.23 2.98 1x6bA16 TRP 51 HB3 0.24 0.02 -0.09 -0.04 3.23 3.35 1x6bA16 TRP 51 HD1 -0.09 -0.05 -0.34 -0.04 7.22 6.70 1x6bA16 TRP 51 HE1 -0.03 -0.01 -0.04 -0.04 10.20 10.08 1x6bA16 TRP 51 HE3 0.10 0.02 -0.45 -0.04 7.59 7.21 1x6bA16 TRP 51 HZ2 0.09 0.00 -0.00 -0.04 7.44 7.49 1x6bA16 TRP 51 HZ3 -0.05 0.13 -0.02 -0.04 7.13 7.15 1x6bA16 TRP 51 HH2 0.49 -0.00 0.01 -0.04 7.19 7.64 1x6bA16 LEU 52 H 0.13 0.46 0.17 -0.55 8.37 8.58 1x6bA16 LEU 52 HA 0.04 0.08 1.13 -0.75 4.35 4.84 1x6bA16 LEU 52 HB2 -1.47 0.10 -0.02 -0.04 1.64 0.21 1x6bA16 LEU 52 HB3 -0.33 0.01 0.05 -0.04 1.64 1.33 1x6bA16 LEU 52 HG 0.05 0.00 -0.14 -0.04 1.64 1.51 1x6bA16 LEU 52 HD13 0.12 0.04 -0.19 -0.04 0.93 0.86 1x6bA16 LEU 52 HD23 -0.15 0.06 -0.07 -0.04 0.89 0.69 1x6bA16 TYR 53 H -0.45 1.03 0.51 -0.55 8.29 8.83 1x6bA16 TYR 53 HA -0.79 0.22 1.17 -0.75 4.56 4.41 1x6bA16 TYR 53 HB2 -3.60 -0.03 0.02 -0.04 3.06 -0.59 1x6bA16 TYR 53 HB3 -0.99 -0.19 0.29 -0.04 2.98 2.05 1x6bA16 TYR 53 HD2 -1.00 -0.08 -0.29 -0.04 7.15 5.74 1x6bA16 TYR 53 HE2 -0.13 0.02 -0.18 -0.04 6.85 6.53 1x6bA16 GLY 54 H -0.70 0.71 0.40 -0.55 8.43 8.29 1x6bA16 GLY 54 HA2 -0.29 0.09 0.66 -0.51 4.01 3.96 1x6bA16 GLY 54 HA3 0.03 -0.06 0.04 -0.51 4.01 3.50 1x6bA16 GLU 55 H -0.13 0.63 0.25 -0.55 8.60 8.80 1x6bA16 GLU 55 HA -0.14 0.24 1.06 -0.75 4.29 4.70 1x6bA16 GLU 55 HB2 -0.14 0.01 -0.08 -0.04 2.09 1.83 1x6bA16 GLU 55 HB3 -0.09 -0.04 0.09 -0.04 1.99 1.91 1x6bA16 GLU 55 HG2 -0.05 -0.01 -0.52 -0.04 2.34 1.71 1x6bA16 GLU 55 HG3 -0.05 0.14 -0.06 -0.04 2.34 2.33 1x6bA16 ARG 56 H -0.04 0.82 0.15 -0.55 8.46 8.83 1x6bA16 ARG 56 HA -0.06 0.05 0.53 -0.75 4.34 4.11 1x6bA16 ARG 56 HB2 0.00 0.18 0.16 -0.04 1.90 2.20 1x6bA16 ARG 56 HB3 -0.00 -0.29 0.22 -0.04 1.80 1.68 1x6bA16 ARG 56 HG2 -0.02 -0.26 0.07 -0.04 1.67 1.42 1x6bA16 ARG 56 HG3 -0.04 0.15 0.09 -0.04 1.67 1.83 1x6bA16 ARG 56 HD2 0.01 -0.04 0.06 -0.04 3.22 3.21 1x6bA16 ARG 56 HD3 0.03 0.08 0.02 -0.04 3.22 3.30 1x6bA16 LEU 57 H -0.06 0.33 0.35 -0.55 8.37 8.45 1x6bA16 LEU 57 HA -0.03 0.13 0.36 -0.75 4.35 4.05 1x6bA16 LEU 57 HB2 -0.04 0.01 0.06 -0.04 1.64 1.62 1x6bA16 LEU 57 HB3 -0.03 0.03 0.06 -0.04 1.64 1.66 1x6bA16 LEU 57 HG -0.04 0.00 -0.03 -0.04 1.64 1.53 1x6bA16 LEU 57 HD13 -0.03 0.03 -0.03 -0.04 0.93 0.85 1x6bA16 LEU 57 HD23 -0.07 0.06 -0.08 -0.04 0.89 0.76 1x6bA16 ARG 58 H -0.03 -0.03 -0.39 -0.55 8.46 7.47 1x6bA16 ARG 58 HA -0.01 0.10 0.37 -0.75 4.34 4.04 1x6bA16 ARG 58 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.95 1x6bA16 ARG 58 HB3 -0.00 -0.15 0.12 -0.04 1.80 1.73 1x6bA16 ARG 58 HG2 0.00 0.00 -0.12 -0.04 1.67 1.52 1x6bA16 ARG 58 HG3 -0.00 0.06 -0.00 -0.04 1.67 1.68 1x6bA16 ARG 58 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1x6bA16 ARG 58 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1x6bA16 ASP 59 H -0.00 -0.11 0.01 -0.55 8.40 7.76 1x6bA16 ASP 59 HA 0.00 0.30 0.95 -0.75 4.63 5.13 1x6bA16 ASP 59 HB2 0.01 -0.06 0.04 -0.04 2.71 2.66 1x6bA16 ASP 59 HB3 0.01 -0.08 -0.04 -0.04 2.70 2.55 1x6bA16 GLY 60 H -0.01 0.05 0.12 -0.55 8.43 8.05 1x6bA16 GLY 60 HA2 -0.02 0.10 0.17 -0.51 4.01 3.75 1x6bA16 GLY 60 HA3 -0.00 0.17 0.77 -0.51 4.01 4.44 1x6bA16 GLU 61 H 0.01 -0.08 0.00 -0.55 8.60 7.98 1x6bA16 GLU 61 HA 0.02 0.09 0.36 -0.75 4.29 4.00 1x6bA16 GLU 61 HB2 0.03 -0.07 0.14 -0.04 2.09 2.14 1x6bA16 GLU 61 HB3 0.04 -0.02 -0.00 -0.04 1.99 1.97 1x6bA16 GLU 61 HG2 0.04 0.05 0.04 -0.04 2.34 2.44 1x6bA16 GLU 61 HG3 0.04 0.01 0.02 -0.04 2.34 2.36 1x6bA16 THR 62 H 0.02 0.17 0.23 -0.55 8.28 8.15 1x6bA16 THR 62 HA -0.15 0.19 1.19 -0.75 4.39 4.88 1x6bA16 THR 62 HB 0.04 -0.04 0.20 -0.04 4.32 4.47 1x6bA16 THR 62 HG23 -0.35 -0.00 -0.11 -0.04 1.22 0.72 1x6bA16 GLY 63 H -0.11 0.34 0.27 -0.55 8.43 8.38 1x6bA16 GLY 63 HA2 0.36 0.24 0.68 -0.51 4.01 4.77 1x6bA16 GLY 63 HA3 0.23 -0.04 0.06 -0.51 4.01 3.75 1x6bA16 TRP 64 H 0.54 0.62 0.43 -0.55 7.97 9.01 1x6bA16 TRP 64 HA 0.30 0.14 1.00 -0.75 4.62 5.30 1x6bA16 TRP 64 HB2 0.03 -0.05 -0.06 -0.04 3.23 3.12 1x6bA16 TRP 64 HB3 0.16 -0.04 -0.11 -0.04 3.23 3.20 1x6bA16 TRP 64 HD1 0.02 0.16 0.03 -0.04 7.22 7.39 1x6bA16 TRP 64 HE1 -0.53 0.02 -0.06 -0.04 10.20 9.59 1x6bA16 TRP 64 HE3 0.15 -0.02 -0.50 -0.04 7.59 7.18 1x6bA16 TRP 64 HZ2 -0.28 0.02 -0.10 -0.04 7.44 7.04 1x6bA16 TRP 64 HZ3 0.05 0.06 -0.30 -0.04 7.13 6.89 1x6bA16 TRP 64 HH2 -0.03 -0.02 -0.24 -0.04 7.19 6.87 1x6bA16 PHE 65 H -0.09 0.72 0.42 -0.55 8.34 8.84 1x6bA16 PHE 65 HA 0.07 0.18 1.00 -0.75 4.62 5.12 1x6bA16 PHE 65 HB2 -0.02 0.07 -0.04 -0.04 3.15 3.12 1x6bA16 PHE 65 HB3 0.11 -0.04 -0.14 -0.04 3.06 2.94 1x6bA16 PHE 65 HD2 -0.12 0.15 -0.55 -0.04 7.28 6.71 1x6bA16 PHE 65 HE2 -0.21 -0.03 -0.42 -0.04 7.38 6.68 1x6bA16 PHE 65 HZ -0.29 -0.01 -0.25 -0.04 7.32 6.72 1x6bA16 PRO 66 HA -0.70 0.06 0.61 -0.51 4.44 3.91 1x6bA16 PRO 66 HB2 -1.12 -0.12 0.01 -0.04 2.28 1.01 1x6bA16 PRO 66 HB3 -1.68 0.10 0.13 -0.04 2.02 0.53 1x6bA16 PRO 66 HG2 -0.59 0.05 0.05 -0.04 2.03 1.49 1x6bA16 PRO 66 HG3 -1.08 0.07 0.07 -0.04 2.03 1.05 1x6bA16 PRO 66 HD2 -0.78 0.15 0.19 -0.04 3.68 3.19 1x6bA16 PRO 66 HD3 -1.60 0.21 0.25 -0.04 3.65 2.47 1x6bA16 GLU 67 H -0.34 0.18 0.15 -0.55 8.60 8.04 1x6bA16 GLU 67 HA 0.08 0.15 0.43 -0.75 4.29 4.19 1x6bA16 GLU 67 HB2 0.10 0.07 -0.03 -0.04 2.09 2.19 1x6bA16 GLU 67 HB3 0.12 0.02 -0.01 -0.04 1.99 2.08 1x6bA16 GLU 67 HG2 -0.12 0.02 -0.01 -0.04 2.34 2.19 1x6bA16 GLU 67 HG3 -0.23 -0.20 0.15 -0.04 2.34 2.02 1x6bA16 ASP 68 H -0.41 0.05 -0.01 -0.55 8.40 7.48 1x6bA16 ASP 68 HA -0.11 0.10 0.35 -0.75 4.63 4.22 1x6bA16 ASP 68 HB2 -1.01 -0.03 0.03 -0.04 2.71 1.65 1x6bA16 ASP 68 HB3 -0.21 0.06 0.02 -0.04 2.70 2.53 1x6bA16 PHE 69 H -0.33 0.04 -0.79 -0.55 8.34 6.70 1x6bA16 PHE 69 HA -0.06 0.16 0.82 -0.75 4.62 4.78 1x6bA16 PHE 69 HB2 -0.16 0.04 0.01 -0.04 3.15 3.01 1x6bA16 PHE 69 HB3 -0.05 0.20 0.13 -0.04 3.06 3.30 1x6bA16 PHE 69 HD2 -0.06 0.10 -0.33 -0.04 7.28 6.94 1x6bA16 PHE 69 HE2 0.06 0.01 -0.05 -0.04 7.38 7.36 1x6bA16 PHE 69 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 1x6bA16 ALA 70 H 0.02 0.77 -0.32 -0.55 8.40 8.32 1x6bA16 ALA 70 HA -0.09 0.09 0.47 -0.75 4.34 4.05 1x6bA16 ALA 70 HB3 -0.19 0.01 -0.19 -0.04 1.41 1.00 1x6bA16 ARG 71 H -0.11 0.18 0.09 -0.55 8.46 8.07 1x6bA16 ARG 71 HA 0.05 0.25 1.06 -0.75 4.34 4.94 1x6bA16 ARG 71 HB2 -0.03 0.09 0.19 -0.04 1.90 2.10 1x6bA16 ARG 71 HB3 0.00 0.03 -0.01 -0.04 1.80 1.78 1x6bA16 ARG 71 HG2 0.03 0.05 0.04 -0.04 1.67 1.75 1x6bA16 ARG 71 HG3 0.01 -0.00 -0.13 -0.04 1.67 1.51 1x6bA16 ARG 71 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1x6bA16 ARG 71 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1x6bA16 PHE 72 H 0.26 0.21 0.02 -0.55 8.34 8.28 1x6bA16 PHE 72 HA -0.00 0.05 0.39 -0.75 4.62 4.30 1x6bA16 PHE 72 HB2 0.00 0.00 0.11 -0.04 3.15 3.23 1x6bA16 PHE 72 HB3 0.00 0.02 -0.12 -0.04 3.06 2.92 1x6bA16 PHE 72 HD2 0.02 0.03 -0.12 -0.04 7.28 7.17 1x6bA16 PHE 72 HE2 0.04 -0.01 -0.08 -0.04 7.38 7.29 1x6bA16 PHE 72 HZ 0.05 -0.03 -0.09 -0.04 7.32 7.22 1x6bA16 ILE 73 H -0.02 0.54 0.57 -0.55 8.25 8.78 1x6bA16 ILE 73 HA 0.02 0.04 0.42 -0.75 4.18 3.91 1x6bA16 ILE 73 HB -0.01 -0.04 0.17 -0.04 1.89 1.97 1x6bA16 ILE 73 HG12 -0.03 -0.00 -0.01 -0.04 1.49 1.40 1x6bA16 ILE 73 HG13 -0.07 0.04 0.01 -0.04 1.21 1.15 1x6bA16 ILE 73 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1x6bA16 ILE 73 HD13 -0.06 -0.02 -0.18 -0.04 0.88 0.57 1x6bA16 SER 74 H 0.07 0.17 0.10 -0.55 8.46 8.25 1x6bA16 SER 74 HA 0.06 0.19 0.83 -0.75 4.49 4.82 1x6bA16 SER 74 HB2 0.03 -0.02 -0.14 -0.04 3.95 3.78 1x6bA16 SER 74 HB3 0.04 -0.02 0.10 -0.04 3.93 4.01 1x6bA16 GLY 75 H 0.06 0.18 -0.06 -0.55 8.43 8.07 1x6bA16 GLY 75 HA2 0.10 0.16 0.68 -0.51 4.01 4.44 1x6bA16 GLY 75 HA3 0.06 0.05 0.24 -0.51 4.01 3.86 1x6bA16 PRO 76 HA -0.02 0.07 0.55 -0.51 4.44 4.53 1x6bA16 PRO 76 HB2 -0.05 0.03 0.22 -0.04 2.28 2.44 1x6bA16 PRO 76 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 1x6bA16 PRO 76 HG2 -0.14 0.04 0.12 -0.04 2.03 2.01 1x6bA16 PRO 76 HG3 -0.07 0.01 0.09 -0.04 2.03 2.03 1x6bA16 PRO 76 HD2 -0.22 0.12 0.09 -0.04 3.68 3.62 1x6bA16 PRO 76 HD3 -0.04 0.09 0.17 -0.04 3.65 3.83 1x6bA16 SER 77 H -0.01 0.39 0.19 -0.55 8.46 8.47 1x6bA16 SER 77 HA -0.01 -0.00 0.39 -0.75 4.49 4.11 1x6bA16 SER 77 HB2 -0.03 0.19 0.02 -0.04 3.95 4.09 1x6bA16 SER 77 HB3 -0.02 -0.00 0.04 -0.04 3.93 3.90 1x6bA16 SER 78 H -0.01 0.23 0.17 -0.55 8.46 8.29 1x6bA16 SER 78 HA -0.03 0.19 0.80 -0.75 4.49 4.69 1x6bA16 SER 78 HB2 -0.00 0.04 -0.17 -0.04 3.95 3.78 1x6bA16 SER 78 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.86 1x6bA16 GLY 79 H -0.02 0.13 0.04 -0.55 8.43 8.03 1x6bA16 GLY 79 HA2 -0.01 0.22 0.61 -0.51 4.01 4.32 1x6bA16 GLY 79 HA3 -0.01 0.07 0.14 -0.51 4.01 3.69