============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 9 0.840 8.323 -6.947 -1.537 -99.200 -91.000 PHE 10 1.000 7.863 2.187 0.067 -99.200 -91.000 PHE 14 1.000 3.999 7.249 12.074 -99.200 -91.000 TYR 16 0.840 -5.277 6.604 5.442 -99.200 -91.000 PHE 26 1.000 -1.861 2.374 5.749 -99.200 -91.000 HIS 39 0.900 -2.539 12.501 -7.250 -99.200 -91.000 TRP 42 1.040 -3.366 11.083 -1.292 -99.200 -91.000 TRP6 42 1.020 -4.396 9.911 0.478 -99.200 -91.000 TRP 43 1.040 3.657 6.990 -3.426 -99.200 -91.000 TRP6 43 1.020 5.472 6.546 -1.986 -99.200 -91.000 HIS 47 0.900 -4.422 -4.456 3.359 -99.200 -91.000 TYR 62 0.840 -5.457 6.333 -6.032 -99.200 -91.000 TYR 67 0.840 -0.867 8.393 7.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8jA9 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.61 2d8jA9 GLY 1 HA3 -0.00 0.01 0.13 -0.51 4.01 3.64 2d8jA9 SER 2 H -0.00 0.14 0.01 -0.55 8.46 8.06 2d8jA9 SER 2 HA -0.00 0.18 0.94 -0.75 4.49 4.86 2d8jA9 SER 2 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 2d8jA9 SER 2 HB3 -0.00 -0.00 -0.04 -0.04 3.93 3.84 2d8jA9 SER 3 H -0.00 0.26 0.03 -0.55 8.46 8.20 2d8jA9 SER 3 HA -0.01 0.03 0.33 -0.75 4.49 4.09 2d8jA9 SER 3 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2d8jA9 SER 3 HB3 -0.00 -0.00 0.02 -0.04 3.93 3.90 2d8jA9 GLY 4 H -0.01 0.17 -0.08 -0.55 8.43 7.96 2d8jA9 GLY 4 HA2 -0.01 0.13 0.38 -0.51 4.01 4.00 2d8jA9 GLY 4 HA3 -0.01 0.03 0.27 -0.51 4.01 3.79 2d8jA9 SER 5 H -0.03 0.25 0.08 -0.55 8.46 8.22 2d8jA9 SER 5 HA -0.02 0.08 0.59 -0.75 4.49 4.39 2d8jA9 SER 5 HB2 -0.03 -0.02 -0.05 -0.04 3.95 3.81 2d8jA9 SER 5 HB3 -0.03 0.04 -0.05 -0.04 3.93 3.84 2d8jA9 SER 6 H -0.03 0.20 0.05 -0.55 8.46 8.14 2d8jA9 SER 6 HA -0.06 0.16 0.94 -0.75 4.49 4.78 2d8jA9 SER 6 HB2 -0.02 0.01 0.19 -0.04 3.95 4.09 2d8jA9 SER 6 HB3 -0.04 0.03 0.07 -0.04 3.93 3.95 2d8jA9 GLY 7 H -0.15 0.21 -0.10 -0.55 8.43 7.85 2d8jA9 GLY 7 HA2 -0.17 0.04 0.34 -0.51 4.01 3.71 2d8jA9 GLY 7 HA3 -0.28 0.11 0.45 -0.51 4.01 3.78 2d8jA9 GLN 8 H -0.18 0.26 0.11 -0.55 8.47 8.12 2d8jA9 GLN 8 HA -0.21 0.13 0.77 -0.75 4.36 4.30 2d8jA9 GLN 8 HB2 -0.07 0.19 0.24 -0.04 2.15 2.46 2d8jA9 GLN 8 HB3 0.23 -0.01 0.02 -0.04 2.02 2.22 2d8jA9 GLN 8 HG2 -0.04 0.04 0.01 -0.04 2.40 2.37 2d8jA9 GLN 8 HG3 -0.10 -0.06 -0.01 -0.04 2.39 2.18 2d8jA9 GLN 8 HE21 -0.08 0.00 -0.01 -0.04 6.97 6.85 2d8jA9 GLN 8 HE22 -0.11 -0.01 -0.03 -0.04 7.69 7.49 2d8jA9 TYR 9 H -0.25 0.25 0.23 -0.55 8.29 7.96 2d8jA9 TYR 9 HA 0.12 0.09 0.81 -0.75 4.56 4.82 2d8jA9 TYR 9 HB2 -0.00 0.06 0.12 -0.04 3.06 3.20 2d8jA9 TYR 9 HB3 0.03 0.03 -0.01 -0.04 2.98 2.99 2d8jA9 TYR 9 HD2 0.02 -0.02 -0.08 -0.04 7.15 7.03 2d8jA9 TYR 9 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.73 2d8jA9 PHE 10 H 0.35 0.56 0.41 -0.55 8.34 9.11 2d8jA9 PHE 10 HA 0.06 0.08 1.18 -0.75 4.62 5.19 2d8jA9 PHE 10 HB2 0.06 0.04 0.09 -0.04 3.15 3.30 2d8jA9 PHE 10 HB3 0.07 -0.09 0.09 -0.04 3.06 3.09 2d8jA9 PHE 10 HD2 0.10 -0.05 -0.43 -0.04 7.28 6.85 2d8jA9 PHE 10 HE2 0.13 -0.02 -0.17 -0.04 7.38 7.28 2d8jA9 PHE 10 HZ -0.04 -0.01 -0.10 -0.04 7.32 7.12 2d8jA9 VAL 11 H 0.13 0.58 0.30 -0.55 8.24 8.70 2d8jA9 VAL 11 HA 0.07 0.28 0.99 -0.75 4.13 4.71 2d8jA9 VAL 11 HB 0.01 -0.03 -0.14 -0.04 2.12 1.93 2d8jA9 VAL 11 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 2d8jA9 VAL 11 HG23 0.01 0.05 -0.10 -0.04 0.95 0.87 2d8jA9 ALA 12 H 0.07 0.44 0.04 -0.55 8.40 8.41 2d8jA9 ALA 12 HA 0.13 0.09 0.53 -0.75 4.34 4.34 2d8jA9 ALA 12 HB3 0.27 0.01 0.07 -0.04 1.41 1.72 2d8jA9 LEU 13 H 0.04 0.38 0.52 -0.55 8.37 8.76 2d8jA9 LEU 13 HA -0.27 -0.03 0.33 -0.75 4.35 3.63 2d8jA9 LEU 13 HB2 -0.43 0.14 0.05 -0.04 1.64 1.36 2d8jA9 LEU 13 HB3 -0.89 -0.08 0.03 -0.04 1.64 0.67 2d8jA9 LEU 13 HG -0.03 0.05 -0.03 -0.04 1.64 1.59 2d8jA9 LEU 13 HD13 0.09 0.05 -0.27 -0.04 0.93 0.76 2d8jA9 LEU 13 HD23 -0.12 -0.03 -0.06 -0.04 0.89 0.65 2d8jA9 PHE 14 H 0.16 0.44 -0.08 -0.55 8.34 8.30 2d8jA9 PHE 14 HA 0.05 0.12 0.83 -0.75 4.62 4.87 2d8jA9 PHE 14 HB2 -0.20 0.03 -0.04 -0.04 3.15 2.90 2d8jA9 PHE 14 HB3 -0.07 -0.05 0.12 -0.04 3.06 3.02 2d8jA9 PHE 14 HD2 -0.11 0.02 0.03 -0.04 7.28 7.18 2d8jA9 PHE 14 HE2 -0.07 0.04 -0.01 -0.04 7.38 7.30 2d8jA9 PHE 14 HZ -0.05 -0.03 -0.03 -0.04 7.32 7.17 2d8jA9 ASP 15 H 0.20 0.11 0.14 -0.55 8.40 8.31 2d8jA9 ASP 15 HA 0.09 0.04 0.41 -0.75 4.63 4.41 2d8jA9 ASP 15 HB2 0.02 0.13 0.15 -0.04 2.71 2.97 2d8jA9 ASP 15 HB3 0.08 -0.20 0.22 -0.04 2.70 2.76 2d8jA9 TYR 16 H -0.33 0.67 0.32 -0.55 8.29 8.40 2d8jA9 TYR 16 HA -0.08 0.13 0.78 -0.75 4.56 4.64 2d8jA9 TYR 16 HB2 -0.46 0.08 -0.18 -0.04 3.06 2.45 2d8jA9 TYR 16 HB3 -1.89 -0.03 -0.01 -0.04 2.98 1.00 2d8jA9 TYR 16 HD2 -0.43 0.04 -0.04 -0.04 7.15 6.68 2d8jA9 TYR 16 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 2d8jA9 GLN 17 H -1.11 0.20 0.10 -0.55 8.47 7.12 2d8jA9 GLN 17 HA -0.27 0.12 0.99 -0.75 4.36 4.44 2d8jA9 GLN 17 HB2 -0.28 -0.03 0.08 -0.04 2.15 1.88 2d8jA9 GLN 17 HB3 -0.20 0.09 -0.05 -0.04 2.02 1.82 2d8jA9 GLN 17 HG2 -0.11 0.05 0.00 -0.04 2.40 2.30 2d8jA9 GLN 17 HG3 -0.13 -0.04 -0.24 -0.04 2.39 1.94 2d8jA9 GLN 17 HE21 -0.04 0.00 -0.03 -0.04 6.97 6.86 2d8jA9 GLN 17 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 2d8jA9 ALA 18 H -0.09 0.10 -0.02 -0.55 8.40 7.83 2d8jA9 ALA 18 HA 0.12 0.02 0.36 -0.75 4.34 4.09 2d8jA9 ALA 18 HB3 0.14 -0.01 -0.43 -0.04 1.41 1.07 2d8jA9 ARG 19 H 0.06 0.05 0.18 -0.55 8.46 8.19 2d8jA9 ARG 19 HA -0.02 0.21 0.72 -0.75 4.34 4.50 2d8jA9 ARG 19 HB2 0.00 -0.07 0.09 -0.04 1.90 1.89 2d8jA9 ARG 19 HB3 -0.01 0.01 0.06 -0.04 1.80 1.83 2d8jA9 ARG 19 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 2d8jA9 ARG 19 HG3 0.04 -0.02 0.04 -0.04 1.67 1.70 2d8jA9 ARG 19 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2d8jA9 ARG 19 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.15 2d8jA9 THR 20 H 0.02 0.01 0.12 -0.55 8.28 7.89 2d8jA9 THR 20 HA 0.00 0.28 0.91 -0.75 4.39 4.83 2d8jA9 THR 20 HB -0.01 -0.04 0.11 -0.04 4.32 4.34 2d8jA9 THR 20 HG23 -0.02 0.07 -0.12 -0.04 1.22 1.11 2d8jA9 ALA 21 H 0.01 0.18 0.13 -0.55 8.40 8.18 2d8jA9 ALA 21 HA 0.03 0.11 0.34 -0.75 4.34 4.06 2d8jA9 ALA 21 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2d8jA9 GLU 22 H 0.02 -0.04 -0.29 -0.55 8.60 7.74 2d8jA9 GLU 22 HA 0.01 0.07 0.39 -0.75 4.29 4.01 2d8jA9 GLU 22 HB2 0.03 -0.08 0.05 -0.04 2.09 2.05 2d8jA9 GLU 22 HB3 0.16 0.00 -0.00 -0.04 1.99 2.11 2d8jA9 GLU 22 HG2 0.04 0.04 0.06 -0.04 2.34 2.44 2d8jA9 GLU 22 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 2d8jA9 ASP 23 H 0.05 0.11 -0.27 -0.55 8.40 7.75 2d8jA9 ASP 23 HA 0.16 0.03 0.64 -0.75 4.63 4.71 2d8jA9 ASP 23 HB2 0.11 -0.09 0.15 -0.04 2.71 2.84 2d8jA9 ASP 23 HB3 0.31 0.10 0.14 -0.04 2.70 3.20 2d8jA9 LEU 24 H 0.28 0.46 0.12 -0.55 8.37 8.68 2d8jA9 LEU 24 HA 0.17 0.21 0.79 -0.75 4.35 4.77 2d8jA9 LEU 24 HB2 0.09 -0.09 -0.31 -0.04 1.64 1.30 2d8jA9 LEU 24 HB3 0.17 -0.01 -0.26 -0.04 1.64 1.51 2d8jA9 LEU 24 HG 0.14 0.10 -0.17 -0.04 1.64 1.67 2d8jA9 LEU 24 HD13 0.13 0.01 -0.62 -0.04 0.93 0.40 2d8jA9 LEU 24 HD23 -0.14 0.06 -0.14 -0.04 0.89 0.62 2d8jA9 SER 25 H 0.26 0.21 0.06 -0.55 8.46 8.44 2d8jA9 SER 25 HA 0.24 0.13 0.80 -0.75 4.49 4.91 2d8jA9 SER 25 HB2 0.07 0.10 0.11 -0.04 3.95 4.19 2d8jA9 SER 25 HB3 0.10 -0.07 0.02 -0.04 3.93 3.93 2d8jA9 PHE 26 H -0.11 0.45 0.25 -0.55 8.34 8.38 2d8jA9 PHE 26 HA 0.25 0.08 0.53 -0.75 4.62 4.73 2d8jA9 PHE 26 HB2 0.14 -0.03 0.07 -0.04 3.15 3.29 2d8jA9 PHE 26 HB3 0.06 0.11 -0.26 -0.04 3.06 2.93 2d8jA9 PHE 26 HD2 0.14 0.09 -0.41 -0.04 7.28 7.06 2d8jA9 PHE 26 HE2 0.02 0.10 -0.13 -0.04 7.38 7.33 2d8jA9 PHE 26 HZ -0.13 -0.00 -0.12 -0.04 7.32 7.03 2d8jA9 ARG 27 H 0.35 0.13 0.16 -0.55 8.46 8.55 2d8jA9 ARG 27 HA 0.08 0.11 1.00 -0.75 4.34 4.78 2d8jA9 ARG 27 HB2 0.13 -0.01 -0.00 -0.04 1.90 1.98 2d8jA9 ARG 27 HB3 0.09 0.01 0.12 -0.04 1.80 1.97 2d8jA9 ARG 27 HG2 0.06 0.11 -0.17 -0.04 1.67 1.62 2d8jA9 ARG 27 HG3 0.10 -0.02 -0.14 -0.04 1.67 1.56 2d8jA9 ARG 27 HD2 0.05 0.02 -0.02 -0.04 3.22 3.24 2d8jA9 ARG 27 HD3 0.04 0.00 0.01 -0.04 3.22 3.24 2d8jA9 ALA 28 H 0.11 0.08 0.05 -0.55 8.40 8.10 2d8jA9 ALA 28 HA 0.14 0.31 0.13 -0.75 4.34 4.18 2d8jA9 ALA 28 HB3 0.05 -0.00 0.03 -0.04 1.41 1.44 2d8jA9 GLY 29 H 0.11 0.54 0.32 -0.55 8.43 8.84 2d8jA9 GLY 29 HA2 0.03 -0.01 0.31 -0.51 4.01 3.83 2d8jA9 GLY 29 HA3 0.05 0.17 0.84 -0.51 4.01 4.55 2d8jA9 ASP 30 H 0.14 0.21 -0.40 -0.55 8.40 7.81 2d8jA9 ASP 30 HA 0.11 -0.02 0.35 -0.75 4.63 4.31 2d8jA9 ASP 30 HB2 0.23 -0.07 0.14 -0.04 2.71 2.97 2d8jA9 ASP 30 HB3 0.22 0.02 0.02 -0.04 2.70 2.93 2d8jA9 LYS 31 H 0.08 0.03 0.24 -0.55 8.42 8.21 2d8jA9 LYS 31 HA 0.05 0.26 0.80 -0.75 4.32 4.68 2d8jA9 LYS 31 HB2 0.03 -0.18 0.22 -0.04 1.87 1.91 2d8jA9 LYS 31 HB3 0.00 0.07 0.05 -0.04 1.79 1.87 2d8jA9 LYS 31 HG2 0.03 -0.01 0.09 -0.04 1.46 1.53 2d8jA9 LYS 31 HG3 -0.00 0.00 0.04 -0.04 1.46 1.45 2d8jA9 LYS 31 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.59 2d8jA9 LYS 31 HD3 0.02 0.09 0.02 -0.04 1.68 1.76 2d8jA9 LYS 31 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2d8jA9 LYS 31 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2d8jA9 LEU 32 H 0.06 0.49 0.29 -0.55 8.37 8.65 2d8jA9 LEU 32 HA -0.01 0.25 1.01 -0.75 4.35 4.85 2d8jA9 LEU 32 HB2 -0.10 -0.02 -0.05 -0.04 1.64 1.42 2d8jA9 LEU 32 HB3 -0.15 -0.01 -0.17 -0.04 1.64 1.28 2d8jA9 LEU 32 HG -0.09 -0.05 -0.63 -0.04 1.64 0.84 2d8jA9 LEU 32 HD13 -0.68 -0.01 -0.21 -0.04 0.93 -0.01 2d8jA9 LEU 32 HD23 -0.32 0.02 -0.24 -0.04 0.89 0.30 2d8jA9 GLN 33 H 0.05 0.51 0.23 -0.55 8.47 8.71 2d8jA9 GLN 33 HA 0.19 0.21 0.97 -0.75 4.36 4.97 2d8jA9 GLN 33 HB2 0.23 0.00 -0.02 -0.04 2.15 2.32 2d8jA9 GLN 33 HB3 0.09 -0.04 0.12 -0.04 2.02 2.14 2d8jA9 GLN 33 HG2 0.02 0.14 -0.24 -0.04 2.40 2.28 2d8jA9 GLN 33 HG3 0.18 -0.04 -0.28 -0.04 2.39 2.21 2d8jA9 GLN 33 HE21 0.23 0.01 -0.06 -0.04 6.97 7.10 2d8jA9 GLN 33 HE22 0.12 0.01 -0.04 -0.04 7.69 7.74 2d8jA9 VAL 34 H 0.04 0.56 0.29 -0.55 8.24 8.58 2d8jA9 VAL 34 HA -0.09 -0.02 0.42 -0.75 4.13 3.69 2d8jA9 VAL 34 HB -0.31 0.02 0.07 -0.04 2.12 1.86 2d8jA9 VAL 34 HG13 -0.54 -0.01 -0.37 -0.04 0.97 0.00 2d8jA9 VAL 34 HG23 -0.54 0.00 -0.13 -0.04 0.95 0.24 2d8jA9 LEU 35 H -0.07 0.49 0.30 -0.55 8.37 8.54 2d8jA9 LEU 35 HA -0.08 0.13 0.86 -0.75 4.35 4.51 2d8jA9 LEU 35 HB2 -0.04 -0.03 0.20 -0.04 1.64 1.74 2d8jA9 LEU 35 HB3 -0.04 -0.05 0.06 -0.04 1.64 1.58 2d8jA9 LEU 35 HG -0.03 0.09 0.20 -0.04 1.64 1.86 2d8jA9 LEU 35 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.73 2d8jA9 LEU 35 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 2d8jA9 ASP 36 H -0.04 0.38 0.31 -0.55 8.40 8.51 2d8jA9 ASP 36 HA -0.07 0.20 0.93 -0.75 4.63 4.93 2d8jA9 ASP 36 HB2 0.01 0.07 0.11 -0.04 2.71 2.87 2d8jA9 ASP 36 HB3 0.09 -0.08 0.16 -0.04 2.70 2.84 2d8jA9 THR 37 H -0.12 0.22 0.06 -0.55 8.28 7.90 2d8jA9 THR 37 HA -0.43 0.20 0.74 -0.75 4.39 4.14 2d8jA9 THR 37 HB -0.69 0.02 0.08 -0.04 4.32 3.69 2d8jA9 THR 37 HG23 -0.98 0.02 -0.39 -0.04 1.22 -0.16 2d8jA9 SER 38 H 0.08 0.03 -0.15 -0.55 8.46 7.87 2d8jA9 SER 38 HA 0.07 0.16 0.57 -0.75 4.49 4.54 2d8jA9 SER 38 HB2 0.11 -0.07 0.16 -0.04 3.95 4.12 2d8jA9 SER 38 HB3 0.10 0.05 0.03 -0.04 3.93 4.06 2d8jA9 HIS 39 H 0.26 0.04 0.03 -0.55 8.41 8.20 2d8jA9 HIS 39 HA 0.09 0.00 0.39 -0.75 4.63 4.36 2d8jA9 HIS 39 HB2 0.07 -0.07 0.14 -0.04 3.26 3.37 2d8jA9 HIS 39 HB3 0.14 0.16 0.18 -0.04 3.20 3.64 2d8jA9 HIS 39 HD2 0.04 -0.02 0.03 -0.04 6.97 6.98 2d8jA9 HIS 39 HE1 -0.09 -0.02 -0.01 -0.04 7.75 7.58 2d8jA9 GLU 40 H 0.10 0.13 0.31 -0.55 8.60 8.59 2d8jA9 GLU 40 HA 0.20 0.03 0.26 -0.75 4.29 4.03 2d8jA9 GLU 40 HB2 0.01 -0.02 0.04 -0.04 2.09 2.08 2d8jA9 GLU 40 HB3 0.07 0.08 0.16 -0.04 1.99 2.26 2d8jA9 GLU 40 HG2 -0.02 -0.03 0.14 -0.04 2.34 2.38 2d8jA9 GLU 40 HG3 -0.09 -0.02 -0.02 -0.04 2.34 2.17 2d8jA9 GLY 41 H -0.15 0.13 0.06 -0.55 8.43 7.93 2d8jA9 GLY 41 HA2 -0.45 -0.07 0.43 -0.51 4.01 3.40 2d8jA9 GLY 41 HA3 -0.32 0.18 0.74 -0.51 4.01 4.10 2d8jA9 TRP 42 H 0.02 0.45 -0.39 -0.55 7.97 7.50 2d8jA9 TRP 42 HA -0.18 0.17 0.76 -0.75 4.62 4.62 2d8jA9 TRP 42 HB2 -0.03 0.03 0.06 -0.04 3.23 3.25 2d8jA9 TRP 42 HB3 0.03 -0.05 -0.10 -0.04 3.23 3.06 2d8jA9 TRP 42 HD1 -0.19 0.08 -0.03 -0.04 7.22 7.04 2d8jA9 TRP 42 HE1 -0.08 0.01 -0.05 -0.04 10.20 10.04 2d8jA9 TRP 42 HE3 -0.02 -0.03 -0.55 -0.04 7.59 6.94 2d8jA9 TRP 42 HZ2 -0.02 0.01 -0.04 -0.04 7.44 7.35 2d8jA9 TRP 42 HZ3 -0.17 0.09 -0.06 -0.04 7.13 6.95 2d8jA9 TRP 42 HH2 0.09 0.01 -0.02 -0.04 7.19 7.22 2d8jA9 TRP 43 H 0.10 0.75 0.34 -0.55 7.97 8.61 2d8jA9 TRP 43 HA 0.12 0.20 0.91 -0.75 4.62 5.09 2d8jA9 TRP 43 HB2 -0.12 0.02 0.01 -0.04 3.23 3.09 2d8jA9 TRP 43 HB3 -0.10 0.02 -0.02 -0.04 3.23 3.09 2d8jA9 TRP 43 HD1 0.03 0.22 -0.49 -0.04 7.22 6.94 2d8jA9 TRP 43 HE1 -0.03 0.00 -0.22 -0.04 10.20 9.91 2d8jA9 TRP 43 HE3 -0.50 0.00 -0.12 -0.04 7.59 6.93 2d8jA9 TRP 43 HZ2 -0.03 -0.00 -0.05 -0.04 7.44 7.32 2d8jA9 TRP 43 HZ3 -0.56 0.03 -0.11 -0.04 7.13 6.44 2d8jA9 TRP 43 HH2 0.05 0.02 -0.07 -0.04 7.19 7.15 2d8jA9 LEU 44 H 0.22 0.49 0.26 -0.55 8.37 8.78 2d8jA9 LEU 44 HA 0.04 0.44 0.85 -0.75 4.35 4.92 2d8jA9 LEU 44 HB2 -0.03 0.01 0.00 -0.04 1.64 1.58 2d8jA9 LEU 44 HB3 0.03 -0.17 0.31 -0.04 1.64 1.77 2d8jA9 LEU 44 HG -0.06 0.02 -0.19 -0.04 1.64 1.36 2d8jA9 LEU 44 HD13 -0.28 0.02 -0.18 -0.04 0.93 0.45 2d8jA9 LEU 44 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 2d8jA9 ALA 45 H 0.02 0.50 0.26 -0.55 8.40 8.63 2d8jA9 ALA 45 HA -0.03 0.23 1.10 -0.75 4.34 4.89 2d8jA9 ALA 45 HB3 -0.06 -0.00 -0.36 -0.04 1.41 0.95 2d8jA9 ARG 46 H -0.02 0.44 0.30 -0.55 8.46 8.63 2d8jA9 ARG 46 HA -0.02 0.21 1.12 -0.75 4.34 4.89 2d8jA9 ARG 46 HB2 0.03 0.03 -0.02 -0.04 1.90 1.91 2d8jA9 ARG 46 HB3 0.00 -0.05 -0.11 -0.04 1.80 1.60 2d8jA9 ARG 46 HG2 0.03 -0.04 0.09 -0.04 1.67 1.71 2d8jA9 ARG 46 HG3 0.05 0.17 -0.27 -0.04 1.67 1.57 2d8jA9 ARG 46 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.10 2d8jA9 ARG 46 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.16 2d8jA9 HIS 47 H 0.09 0.69 0.31 -0.55 8.41 8.97 2d8jA9 HIS 47 HA 0.04 0.00 0.57 -0.75 4.63 4.49 2d8jA9 HIS 47 HB2 0.04 0.06 0.29 -0.04 3.26 3.61 2d8jA9 HIS 47 HB3 0.04 -0.15 0.05 -0.04 3.20 3.10 2d8jA9 HIS 47 HD2 0.07 0.06 0.09 -0.04 6.97 7.14 2d8jA9 HIS 47 HE1 0.18 -0.12 0.12 -0.04 7.75 7.88 2d8jA9 LEU 48 H 0.12 0.41 0.45 -0.55 8.37 8.81 2d8jA9 LEU 48 HA 0.06 0.21 0.80 -0.75 4.35 4.66 2d8jA9 LEU 48 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 2d8jA9 LEU 48 HB3 -0.00 -0.01 -0.02 -0.04 1.64 1.57 2d8jA9 LEU 48 HG 0.07 -0.00 -0.05 -0.04 1.64 1.62 2d8jA9 LEU 48 HD13 0.08 -0.03 -0.32 -0.04 0.93 0.62 2d8jA9 LEU 48 HD23 0.08 0.01 -0.05 -0.04 0.89 0.89 2d8jA9 GLU 49 H 0.11 0.07 0.23 -0.55 8.60 8.46 2d8jA9 GLU 49 HA 0.03 0.07 0.38 -0.75 4.29 4.01 2d8jA9 GLU 49 HB2 0.09 -0.07 0.17 -0.04 2.09 2.25 2d8jA9 GLU 49 HB3 0.03 0.04 -0.00 -0.04 1.99 2.02 2d8jA9 GLU 49 HG2 0.06 -0.07 0.20 -0.04 2.34 2.49 2d8jA9 GLU 49 HG3 0.08 -0.04 0.11 -0.04 2.34 2.44 2d8jA9 LYS 50 H 0.06 -0.05 -0.29 -0.55 8.42 7.58 2d8jA9 LYS 50 HA -0.00 0.00 0.40 -0.75 4.32 3.97 2d8jA9 LYS 50 HB2 -0.07 -0.06 0.03 -0.04 1.87 1.73 2d8jA9 LYS 50 HB3 0.02 0.06 -0.02 -0.04 1.79 1.81 2d8jA9 LYS 50 HG2 -0.02 0.02 -0.12 -0.04 1.46 1.30 2d8jA9 LYS 50 HG3 -0.00 0.03 -0.26 -0.04 1.46 1.18 2d8jA9 LYS 50 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.58 2d8jA9 LYS 50 HD3 -0.06 -0.04 -0.05 -0.04 1.68 1.49 2d8jA9 LYS 50 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.83 2d8jA9 LYS 50 HE3 -0.03 0.02 -0.11 -0.04 2.99 2.84 2d8jA9 LYS 51 H 0.01 0.13 0.12 -0.55 8.42 8.12 2d8jA9 LYS 51 HA 0.02 0.16 0.89 -0.75 4.32 4.64 2d8jA9 LYS 51 HB2 0.01 -0.02 0.16 -0.04 1.87 1.97 2d8jA9 LYS 51 HB3 0.01 -0.06 0.04 -0.04 1.79 1.73 2d8jA9 LYS 51 HG2 0.01 0.26 -0.45 -0.04 1.46 1.24 2d8jA9 LYS 51 HG3 0.00 -0.08 -0.03 -0.04 1.46 1.31 2d8jA9 LYS 51 HD2 0.01 -0.11 0.02 -0.04 1.69 1.58 2d8jA9 LYS 51 HD3 0.02 0.13 0.10 -0.04 1.68 1.88 2d8jA9 LYS 51 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 2d8jA9 LYS 51 HE3 0.00 0.10 -0.01 -0.04 2.99 3.04 2d8jA9 GLY 52 H 0.01 0.27 0.09 -0.55 8.43 8.26 2d8jA9 GLY 52 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 2d8jA9 GLY 52 HA3 0.00 0.17 0.66 -0.51 4.01 4.34 2d8jA9 THR 53 H 0.01 0.15 0.16 -0.55 8.28 8.04 2d8jA9 THR 53 HA 0.01 0.18 0.90 -0.75 4.39 4.72 2d8jA9 THR 53 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 2d8jA9 THR 53 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 2d8jA9 GLY 54 H 0.01 0.28 0.19 -0.55 8.43 8.36 2d8jA9 GLY 54 HA2 0.00 0.08 0.50 -0.51 4.01 4.08 2d8jA9 GLY 54 HA3 0.00 0.08 0.25 -0.51 4.01 3.83 2d8jA9 LEU 55 H 0.00 0.18 0.17 -0.55 8.37 8.17 2d8jA9 LEU 55 HA 0.01 0.23 0.93 -0.75 4.35 4.75 2d8jA9 LEU 55 HB2 0.00 -0.01 0.05 -0.04 1.64 1.64 2d8jA9 LEU 55 HB3 0.00 -0.01 0.07 -0.04 1.64 1.67 2d8jA9 LEU 55 HG 0.00 0.10 -0.12 -0.04 1.64 1.58 2d8jA9 LEU 55 HD13 0.00 -0.00 -0.18 -0.04 0.93 0.71 2d8jA9 LEU 55 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2d8jA9 GLY 56 H 0.01 0.18 0.13 -0.55 8.43 8.20 2d8jA9 GLY 56 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 2d8jA9 GLY 56 HA3 0.01 0.17 0.99 -0.51 4.01 4.66 2d8jA9 GLN 57 H 0.01 0.10 0.11 -0.55 8.47 8.15 2d8jA9 GLN 57 HA 0.03 -0.04 0.41 -0.75 4.36 4.01 2d8jA9 GLN 57 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 2d8jA9 GLN 57 HB3 0.04 0.08 0.05 -0.04 2.02 2.15 2d8jA9 GLN 57 HG2 0.01 -0.05 0.10 -0.04 2.40 2.42 2d8jA9 GLN 57 HG3 0.02 0.02 0.04 -0.04 2.39 2.43 2d8jA9 GLN 57 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 2d8jA9 GLN 57 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.63 2d8jA9 GLN 58 H 0.04 0.04 0.19 -0.55 8.47 8.19 2d8jA9 GLN 58 HA 0.03 0.07 0.40 -0.75 4.36 4.11 2d8jA9 GLN 58 HB2 0.03 -0.00 0.19 -0.04 2.15 2.33 2d8jA9 GLN 58 HB3 0.06 0.08 0.00 -0.04 2.02 2.12 2d8jA9 GLN 58 HG2 0.02 -0.13 0.26 -0.04 2.40 2.51 2d8jA9 GLN 58 HG3 0.02 -0.03 0.20 -0.04 2.39 2.54 2d8jA9 GLN 58 HE21 0.01 0.13 0.08 -0.04 6.97 7.15 2d8jA9 GLN 58 HE22 -0.02 -0.14 0.06 -0.04 7.69 7.54 2d8jA9 LEU 59 H 0.05 0.03 0.24 -0.55 8.37 8.15 2d8jA9 LEU 59 HA 0.20 0.23 0.95 -0.75 4.35 4.98 2d8jA9 LEU 59 HB2 0.10 -0.01 0.12 -0.04 1.64 1.81 2d8jA9 LEU 59 HB3 0.07 0.09 0.01 -0.04 1.64 1.77 2d8jA9 LEU 59 HG 0.04 -0.05 0.12 -0.04 1.64 1.70 2d8jA9 LEU 59 HD13 0.04 0.01 0.01 -0.04 0.93 0.94 2d8jA9 LEU 59 HD23 0.03 0.02 0.03 -0.04 0.89 0.93 2d8jA9 GLN 60 H 0.04 0.01 0.24 -0.55 8.47 8.22 2d8jA9 GLN 60 HA -0.01 0.24 1.09 -0.75 4.36 4.93 2d8jA9 GLN 60 HB2 -0.03 0.16 -0.16 -0.04 2.15 2.09 2d8jA9 GLN 60 HB3 0.01 -0.08 -0.09 -0.04 2.02 1.82 2d8jA9 GLN 60 HG2 -0.01 -0.11 0.11 -0.04 2.40 2.35 2d8jA9 GLN 60 HG3 -0.05 0.03 -0.21 -0.04 2.39 2.12 2d8jA9 GLN 60 HE21 -0.05 -0.01 -0.07 -0.04 6.97 6.80 2d8jA9 GLN 60 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 2d8jA9 GLY 61 H -0.03 0.57 0.29 -0.55 8.43 8.72 2d8jA9 GLY 61 HA2 -0.20 0.04 0.46 -0.51 4.01 3.80 2d8jA9 GLY 61 HA3 -0.03 0.20 0.26 -0.51 4.01 3.94 2d8jA9 TYR 62 H -0.02 0.45 0.24 -0.55 8.29 8.41 2d8jA9 TYR 62 HA 0.18 0.26 0.59 -0.75 4.56 4.85 2d8jA9 TYR 62 HB2 -0.06 -0.07 0.05 -0.04 3.06 2.95 2d8jA9 TYR 62 HB3 0.18 -0.01 -0.09 -0.04 2.98 3.02 2d8jA9 TYR 62 HD2 0.05 0.00 -0.23 -0.04 7.15 6.93 2d8jA9 TYR 62 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.74 2d8jA9 ILE 63 H 0.35 0.72 0.42 -0.55 8.25 9.19 2d8jA9 ILE 63 HA 0.20 0.16 0.84 -0.75 4.18 4.63 2d8jA9 ILE 63 HB -0.07 0.06 -0.03 -0.04 1.89 1.81 2d8jA9 ILE 63 HG12 0.03 0.07 0.01 -0.04 1.49 1.55 2d8jA9 ILE 63 HG13 -0.07 -0.08 -0.20 -0.04 1.21 0.81 2d8jA9 ILE 63 HG23 0.15 0.04 -0.38 -0.04 0.93 0.71 2d8jA9 ILE 63 HD13 -0.33 -0.01 -0.22 -0.04 0.88 0.28 2d8jA9 PRO 64 HA -1.01 0.21 0.56 -0.51 4.44 3.69 2d8jA9 PRO 64 HB2 -0.41 -0.08 -0.02 -0.04 2.28 1.73 2d8jA9 PRO 64 HB3 -1.16 0.05 0.08 -0.04 2.02 0.95 2d8jA9 PRO 64 HG2 -0.84 0.02 0.07 -0.04 2.03 1.24 2d8jA9 PRO 64 HG3 -1.67 0.07 0.05 -0.04 2.03 0.44 2d8jA9 PRO 64 HD2 -0.53 0.14 0.18 -0.04 3.68 3.43 2d8jA9 PRO 64 HD3 -0.92 0.14 0.15 -0.04 3.65 2.98 2d8jA9 SER 65 H -0.81 0.54 0.38 -0.55 8.46 8.03 2d8jA9 SER 65 HA -0.58 0.11 0.48 -0.75 4.49 3.74 2d8jA9 SER 65 HB2 -2.86 0.04 0.08 -0.04 3.95 1.17 2d8jA9 SER 65 HB3 -1.02 -0.05 0.17 -0.04 3.93 2.99 2d8jA9 ASN 66 H -0.33 0.07 0.03 -0.55 8.53 7.76 2d8jA9 ASN 66 HA -0.06 0.12 0.36 -0.75 4.76 4.43 2d8jA9 ASN 66 HB2 -0.05 -0.04 0.01 -0.04 2.88 2.77 2d8jA9 ASN 66 HB3 -0.07 0.05 0.07 -0.04 2.79 2.80 2d8jA9 ASN 66 HD21 -0.18 -0.00 0.04 -0.04 7.03 6.85 2d8jA9 ASN 66 HD22 -0.17 0.01 0.04 -0.04 7.74 7.58 2d8jA9 TYR 67 H 0.12 0.01 -1.08 -0.55 8.29 6.80 2d8jA9 TYR 67 HA 0.30 0.09 0.58 -0.75 4.56 4.77 2d8jA9 TYR 67 HB2 0.07 0.22 -0.01 -0.04 3.06 3.30 2d8jA9 TYR 67 HB3 0.42 0.03 -0.10 -0.04 2.98 3.29 2d8jA9 TYR 67 HD2 0.03 -0.03 -0.30 -0.04 7.15 6.80 2d8jA9 TYR 67 HE2 0.03 0.07 -0.01 -0.04 6.85 6.90 2d8jA9 VAL 68 H 0.09 0.33 -0.05 -0.55 8.24 8.06 2d8jA9 VAL 68 HA 0.13 0.04 1.12 -0.75 4.13 4.67 2d8jA9 VAL 68 HB 0.23 -0.10 -0.06 -0.04 2.12 2.14 2d8jA9 VAL 68 HG13 -0.13 -0.03 -0.31 -0.04 0.97 0.46 2d8jA9 VAL 68 HG23 0.08 0.00 -0.07 -0.04 0.95 0.92 2d8jA9 ALA 69 H 0.22 0.27 0.34 -0.55 8.40 8.68 2d8jA9 ALA 69 HA 0.26 0.15 0.62 -0.75 4.34 4.63 2d8jA9 ALA 69 HB3 0.03 0.03 -0.02 -0.04 1.41 1.42 2d8jA9 GLU 70 H -0.11 0.16 0.15 -0.55 8.60 8.25 2d8jA9 GLU 70 HA -0.89 0.13 0.67 -0.75 4.29 3.45 2d8jA9 GLU 70 HB2 -0.25 -0.03 0.13 -0.04 2.09 1.91 2d8jA9 GLU 70 HB3 -0.16 -0.01 0.16 -0.04 1.99 1.94 2d8jA9 GLU 70 HG2 -0.20 0.07 -0.16 -0.04 2.34 2.01 2d8jA9 GLU 70 HG3 -0.41 0.02 0.04 -0.04 2.34 1.94 2d8jA9 ASP 71 H -0.27 0.41 0.37 -0.55 8.40 8.37 2d8jA9 ASP 71 HA -0.05 0.08 0.69 -0.75 4.63 4.59 2d8jA9 ASP 71 HB2 0.00 -0.11 -0.38 -0.04 2.71 2.18 2d8jA9 ASP 71 HB3 0.03 0.03 -0.25 -0.04 2.70 2.47 2d8jA9 SER 72 H -0.03 0.11 0.11 -0.55 8.46 8.10 2d8jA9 SER 72 HA -0.02 0.00 0.35 -0.75 4.49 4.06 2d8jA9 SER 72 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.01 2d8jA9 SER 72 HB3 -0.01 -0.00 0.17 -0.04 3.93 4.05 2d8jA9 GLY 73 H 0.02 0.11 0.25 -0.55 8.43 8.26 2d8jA9 GLY 73 HA2 0.05 0.14 0.91 -0.51 4.01 4.60 2d8jA9 GLY 73 HA3 0.19 -0.00 0.41 -0.51 4.01 4.11 2d8jA9 PRO 74 HA 0.05 0.08 0.44 -0.51 4.44 4.49 2d8jA9 PRO 74 HB2 0.01 0.03 -0.02 -0.04 2.28 2.27 2d8jA9 PRO 74 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 2d8jA9 PRO 74 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 2d8jA9 PRO 74 HG3 -0.03 0.06 0.07 -0.04 2.03 2.10 2d8jA9 PRO 74 HD2 0.05 0.06 0.30 -0.04 3.68 4.04 2d8jA9 PRO 74 HD3 0.18 0.14 0.22 -0.04 3.65 4.15 2d8jA9 SER 75 H 0.01 0.22 0.19 -0.55 8.46 8.34 2d8jA9 SER 75 HA -0.00 0.12 0.60 -0.75 4.49 4.45 2d8jA9 SER 75 HB2 0.00 -0.02 -0.10 -0.04 3.95 3.80 2d8jA9 SER 75 HB3 0.00 -0.00 -0.05 -0.04 3.93 3.84 2d8jA9 SER 76 H -0.00 0.21 0.11 -0.55 8.46 8.23 2d8jA9 SER 76 HA -0.00 0.17 0.93 -0.75 4.49 4.83 2d8jA9 SER 76 HB2 -0.01 0.01 -0.06 -0.04 3.95 3.85 2d8jA9 SER 76 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 2d8jA9 GLY 77 H -0.00 0.23 0.00 -0.55 8.43 8.12 2d8jA9 GLY 77 HA2 -0.00 0.06 0.18 -0.51 4.01 3.74 2d8jA9 GLY 77 HA3 -0.00 0.10 0.26 -0.51 4.01 3.86