============================================================================= 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 8.711 -6.252 -2.319 -99.200 -91.000 PHE 10 1.000 7.808 2.400 0.263 -99.200 -91.000 PHE 14 1.000 2.054 5.835 12.669 -99.200 -91.000 TYR 16 0.840 -5.979 5.600 5.077 -99.200 -91.000 PHE 26 1.000 -2.438 1.525 5.231 -99.200 -91.000 HIS 39 0.900 -1.804 13.265 -6.231 -99.200 -91.000 TRP 42 1.040 -3.441 11.164 -0.812 -99.200 -91.000 TRP6 42 1.020 -4.714 9.771 0.604 -99.200 -91.000 TRP 43 1.040 3.825 7.463 -2.899 -99.200 -91.000 TRP6 43 1.020 5.553 6.871 -1.406 -99.200 -91.000 HIS 47 0.900 -4.379 -5.154 1.206 -99.200 -91.000 TYR 62 0.840 -4.960 7.155 -6.069 -99.200 -91.000 TYR 67 0.840 -2.008 7.502 7.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8jA12 GLY 1 HA2 0.00 -0.15 0.24 -0.51 4.01 3.59 2d8jA12 GLY 1 HA3 -0.00 -0.00 0.13 -0.51 4.01 3.63 2d8jA12 SER 2 H 0.01 0.06 0.09 -0.55 8.46 8.08 2d8jA12 SER 2 HA 0.01 -0.00 0.53 -0.75 4.49 4.28 2d8jA12 SER 2 HB2 0.02 0.11 0.18 -0.04 3.95 4.23 2d8jA12 SER 2 HB3 0.02 0.09 0.02 -0.04 3.93 4.03 2d8jA12 SER 3 H 0.01 0.06 0.21 -0.55 8.46 8.19 2d8jA12 SER 3 HA -0.00 0.13 0.48 -0.75 4.49 4.34 2d8jA12 SER 3 HB2 0.01 -0.04 0.12 -0.04 3.95 4.00 2d8jA12 SER 3 HB3 0.00 0.05 0.12 -0.04 3.93 4.07 2d8jA12 GLY 4 H 0.03 0.22 0.17 -0.55 8.43 8.30 2d8jA12 GLY 4 HA2 0.05 0.08 0.56 -0.51 4.01 4.19 2d8jA12 GLY 4 HA3 0.11 0.09 0.24 -0.51 4.01 3.94 2d8jA12 SER 5 H 0.06 0.12 0.09 -0.55 8.46 8.18 2d8jA12 SER 5 HA 0.05 0.10 0.60 -0.75 4.49 4.48 2d8jA12 SER 5 HB2 0.02 0.01 0.04 -0.04 3.95 3.98 2d8jA12 SER 5 HB3 0.01 0.04 0.04 -0.04 3.93 3.99 2d8jA12 SER 6 H 0.03 0.08 0.14 -0.55 8.46 8.16 2d8jA12 SER 6 HA 0.09 0.04 0.39 -0.75 4.49 4.26 2d8jA12 SER 6 HB2 0.00 -0.04 0.21 -0.04 3.95 4.08 2d8jA12 SER 6 HB3 0.00 0.06 0.06 -0.04 3.93 4.01 2d8jA12 GLY 7 H -0.19 0.13 0.22 -0.55 8.43 8.05 2d8jA12 GLY 7 HA2 -0.17 0.18 0.79 -0.51 4.01 4.30 2d8jA12 GLY 7 HA3 -0.32 0.03 0.29 -0.51 4.01 3.50 2d8jA12 GLN 8 H -0.28 0.24 0.12 -0.55 8.47 8.01 2d8jA12 GLN 8 HA -0.14 0.17 0.93 -0.75 4.36 4.57 2d8jA12 GLN 8 HB2 -0.12 0.17 0.22 -0.04 2.15 2.38 2d8jA12 GLN 8 HB3 0.17 -0.04 0.04 -0.04 2.02 2.15 2d8jA12 GLN 8 HG2 0.01 0.03 -0.00 -0.04 2.40 2.40 2d8jA12 GLN 8 HG3 -0.09 -0.01 -0.10 -0.04 2.39 2.15 2d8jA12 GLN 8 HE21 0.04 0.01 -0.03 -0.04 6.97 6.95 2d8jA12 GLN 8 HE22 -0.10 -0.02 -0.05 -0.04 7.69 7.48 2d8jA12 TYR 9 H -0.09 0.26 0.16 -0.55 8.29 8.07 2d8jA12 TYR 9 HA 0.13 0.15 0.91 -0.75 4.56 4.99 2d8jA12 TYR 9 HB2 -0.01 0.03 0.09 -0.04 3.06 3.13 2d8jA12 TYR 9 HB3 0.02 0.00 -0.05 -0.04 2.98 2.91 2d8jA12 TYR 9 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 2d8jA12 TYR 9 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 2d8jA12 PHE 10 H 0.33 0.81 0.46 -0.55 8.34 9.39 2d8jA12 PHE 10 HA 0.05 0.07 1.17 -0.75 4.62 5.16 2d8jA12 PHE 10 HB2 0.04 0.02 0.07 -0.04 3.15 3.24 2d8jA12 PHE 10 HB3 0.04 -0.01 0.06 -0.04 3.06 3.11 2d8jA12 PHE 10 HD2 0.09 -0.06 -0.50 -0.04 7.28 6.77 2d8jA12 PHE 10 HE2 0.14 -0.03 -0.16 -0.04 7.38 7.29 2d8jA12 PHE 10 HZ -0.05 -0.01 -0.09 -0.04 7.32 7.13 2d8jA12 VAL 11 H 0.06 0.59 0.34 -0.55 8.24 8.67 2d8jA12 VAL 11 HA 0.02 0.21 0.91 -0.75 4.13 4.52 2d8jA12 VAL 11 HB -0.01 0.00 -0.10 -0.04 2.12 1.98 2d8jA12 VAL 11 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.76 2d8jA12 VAL 11 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.74 2d8jA12 ALA 12 H 0.00 0.11 0.18 -0.55 8.40 8.14 2d8jA12 ALA 12 HA -0.02 0.14 0.67 -0.75 4.34 4.37 2d8jA12 ALA 12 HB3 0.09 0.01 0.08 -0.04 1.41 1.55 2d8jA12 LEU 13 H -0.09 0.67 0.54 -0.55 8.37 8.95 2d8jA12 LEU 13 HA -0.28 0.00 0.48 -0.75 4.35 3.80 2d8jA12 LEU 13 HB2 -0.83 0.19 0.12 -0.04 1.64 1.09 2d8jA12 LEU 13 HB3 -1.06 -0.07 0.04 -0.04 1.64 0.50 2d8jA12 LEU 13 HG -0.16 -0.04 -0.11 -0.04 1.64 1.29 2d8jA12 LEU 13 HD13 -0.11 0.05 -0.30 -0.04 0.93 0.54 2d8jA12 LEU 13 HD23 -0.17 -0.03 -0.07 -0.04 0.89 0.58 2d8jA12 PHE 14 H 0.01 0.31 0.05 -0.55 8.34 8.16 2d8jA12 PHE 14 HA 0.07 0.18 0.84 -0.75 4.62 4.95 2d8jA12 PHE 14 HB2 -0.06 0.04 -0.03 -0.04 3.15 3.06 2d8jA12 PHE 14 HB3 -0.02 -0.06 0.15 -0.04 3.06 3.10 2d8jA12 PHE 14 HD2 -0.17 0.00 0.02 -0.04 7.28 7.09 2d8jA12 PHE 14 HE2 -0.09 0.06 -0.00 -0.04 7.38 7.31 2d8jA12 PHE 14 HZ -0.06 -0.02 -0.02 -0.04 7.32 7.18 2d8jA12 ASP 15 H 0.25 0.14 0.16 -0.55 8.40 8.41 2d8jA12 ASP 15 HA 0.16 0.05 0.66 -0.75 4.63 4.75 2d8jA12 ASP 15 HB2 0.09 0.02 0.12 -0.04 2.71 2.90 2d8jA12 ASP 15 HB3 0.05 0.09 0.11 -0.04 2.70 2.92 2d8jA12 TYR 16 H -0.25 0.57 0.20 -0.55 8.29 8.26 2d8jA12 TYR 16 HA -0.10 0.07 0.74 -0.75 4.56 4.51 2d8jA12 TYR 16 HB2 -0.14 0.05 -0.21 -0.04 3.06 2.72 2d8jA12 TYR 16 HB3 -1.79 -0.02 -0.02 -0.04 2.98 1.11 2d8jA12 TYR 16 HD2 -0.56 -0.04 -0.17 -0.04 7.15 6.33 2d8jA12 TYR 16 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.66 2d8jA12 GLN 17 H -0.58 0.15 0.15 -0.55 8.47 7.64 2d8jA12 GLN 17 HA -0.13 0.15 0.99 -0.75 4.36 4.62 2d8jA12 GLN 17 HB2 -0.11 0.08 -0.06 -0.04 2.15 2.02 2d8jA12 GLN 17 HB3 -0.11 0.02 -0.01 -0.04 2.02 1.88 2d8jA12 GLN 17 HG2 -0.21 -0.04 0.06 -0.04 2.40 2.17 2d8jA12 GLN 17 HG3 -0.26 -0.01 -0.01 -0.04 2.39 2.06 2d8jA12 GLN 17 HE21 -0.10 -0.02 -0.03 -0.04 6.97 6.77 2d8jA12 GLN 17 HE22 -0.06 0.01 -0.04 -0.04 7.69 7.56 2d8jA12 ALA 18 H -0.00 0.15 0.05 -0.55 8.40 8.06 2d8jA12 ALA 18 HA 0.08 0.09 0.65 -0.75 4.34 4.41 2d8jA12 ALA 18 HB3 0.15 -0.02 -0.60 -0.04 1.41 0.90 2d8jA12 ARG 19 H 0.02 0.11 0.13 -0.55 8.46 8.16 2d8jA12 ARG 19 HA -0.02 0.18 0.66 -0.75 4.34 4.41 2d8jA12 ARG 19 HB2 -0.00 -0.04 0.07 -0.04 1.90 1.88 2d8jA12 ARG 19 HB3 -0.01 0.01 0.04 -0.04 1.80 1.79 2d8jA12 ARG 19 HG2 -0.05 0.03 -0.10 -0.04 1.67 1.51 2d8jA12 ARG 19 HG3 -0.05 0.04 -0.01 -0.04 1.67 1.60 2d8jA12 ARG 19 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 2d8jA12 ARG 19 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2d8jA12 THR 20 H 0.03 0.02 0.08 -0.55 8.28 7.86 2d8jA12 THR 20 HA 0.01 0.24 0.93 -0.75 4.39 4.81 2d8jA12 THR 20 HB -0.00 -0.04 0.07 -0.04 4.32 4.30 2d8jA12 THR 20 HG23 -0.01 0.05 -0.11 -0.04 1.22 1.10 2d8jA12 ALA 21 H 0.01 0.16 0.12 -0.55 8.40 8.15 2d8jA12 ALA 21 HA 0.03 0.13 0.29 -0.75 4.34 4.03 2d8jA12 ALA 21 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 2d8jA12 GLU 22 H 0.01 -0.04 -0.29 -0.55 8.60 7.73 2d8jA12 GLU 22 HA -0.03 0.06 0.36 -0.75 4.29 3.93 2d8jA12 GLU 22 HB2 0.02 -0.07 0.04 -0.04 2.09 2.04 2d8jA12 GLU 22 HB3 0.09 -0.00 0.00 -0.04 1.99 2.04 2d8jA12 GLU 22 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 2d8jA12 GLU 22 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 2d8jA12 ASP 23 H 0.05 0.10 -0.23 -0.55 8.40 7.76 2d8jA12 ASP 23 HA 0.17 -0.04 0.69 -0.75 4.63 4.70 2d8jA12 ASP 23 HB2 0.10 -0.14 0.16 -0.04 2.71 2.80 2d8jA12 ASP 23 HB3 0.29 0.11 0.03 -0.04 2.70 3.09 2d8jA12 LEU 24 H 0.24 0.53 0.13 -0.55 8.37 8.74 2d8jA12 LEU 24 HA 0.17 0.19 0.71 -0.75 4.35 4.67 2d8jA12 LEU 24 HB2 0.11 -0.09 -0.36 -0.04 1.64 1.27 2d8jA12 LEU 24 HB3 0.20 -0.02 -0.29 -0.04 1.64 1.49 2d8jA12 LEU 24 HG 0.26 0.09 -0.18 -0.04 1.64 1.77 2d8jA12 LEU 24 HD13 0.18 -0.01 -0.73 -0.04 0.93 0.32 2d8jA12 LEU 24 HD23 -0.15 0.02 -0.29 -0.04 0.89 0.43 2d8jA12 SER 25 H 0.25 0.21 0.09 -0.55 8.46 8.46 2d8jA12 SER 25 HA 0.20 0.19 0.88 -0.75 4.49 5.01 2d8jA12 SER 25 HB2 0.05 -0.00 0.29 -0.04 3.95 4.25 2d8jA12 SER 25 HB3 0.10 -0.11 0.13 -0.04 3.93 4.01 2d8jA12 PHE 26 H -0.18 0.82 0.42 -0.55 8.34 8.85 2d8jA12 PHE 26 HA 0.23 0.10 0.64 -0.75 4.62 4.83 2d8jA12 PHE 26 HB2 0.12 -0.06 0.14 -0.04 3.15 3.31 2d8jA12 PHE 26 HB3 0.07 0.10 -0.22 -0.04 3.06 2.97 2d8jA12 PHE 26 HD2 0.11 0.05 -0.36 -0.04 7.28 7.03 2d8jA12 PHE 26 HE2 -0.04 0.07 -0.13 -0.04 7.38 7.24 2d8jA12 PHE 26 HZ -0.11 -0.03 -0.12 -0.04 7.32 7.02 2d8jA12 ARG 27 H 0.40 0.21 0.17 -0.55 8.46 8.68 2d8jA12 ARG 27 HA 0.15 0.04 0.91 -0.75 4.34 4.68 2d8jA12 ARG 27 HB2 0.14 0.05 -0.10 -0.04 1.90 1.95 2d8jA12 ARG 27 HB3 0.11 0.01 0.04 -0.04 1.80 1.92 2d8jA12 ARG 27 HG2 0.08 0.13 -0.25 -0.04 1.67 1.59 2d8jA12 ARG 27 HG3 0.12 -0.05 -0.25 -0.04 1.67 1.45 2d8jA12 ARG 27 HD2 0.07 0.04 -0.06 -0.04 3.22 3.23 2d8jA12 ARG 27 HD3 0.06 0.00 -0.04 -0.04 3.22 3.20 2d8jA12 ALA 28 H 0.16 0.04 -0.09 -0.55 8.40 7.96 2d8jA12 ALA 28 HA 0.15 0.16 0.07 -0.75 4.34 3.97 2d8jA12 ALA 28 HB3 0.09 -0.02 -0.09 -0.04 1.41 1.35 2d8jA12 GLY 29 H 0.07 0.42 0.39 -0.55 8.43 8.76 2d8jA12 GLY 29 HA2 0.03 -0.04 0.33 -0.51 4.01 3.82 2d8jA12 GLY 29 HA3 0.04 0.14 0.75 -0.51 4.01 4.43 2d8jA12 ASP 30 H 0.08 0.05 0.24 -0.55 8.40 8.22 2d8jA12 ASP 30 HA 0.09 0.16 1.00 -0.75 4.63 5.12 2d8jA12 ASP 30 HB2 0.18 0.04 0.24 -0.04 2.71 3.12 2d8jA12 ASP 30 HB3 0.16 0.04 0.03 -0.04 2.70 2.90 2d8jA12 LYS 31 H 0.05 0.17 0.13 -0.55 8.42 8.22 2d8jA12 LYS 31 HA 0.04 0.11 0.48 -0.75 4.32 4.20 2d8jA12 LYS 31 HB2 0.03 -0.06 0.19 -0.04 1.87 2.00 2d8jA12 LYS 31 HB3 0.02 0.03 -0.01 -0.04 1.79 1.79 2d8jA12 LYS 31 HG2 0.01 -0.01 0.01 -0.04 1.46 1.42 2d8jA12 LYS 31 HG3 -0.02 0.03 0.01 -0.04 1.46 1.43 2d8jA12 LYS 31 HD2 -0.02 0.01 -0.08 -0.04 1.69 1.56 2d8jA12 LYS 31 HD3 0.01 -0.02 -0.12 -0.04 1.68 1.50 2d8jA12 LYS 31 HE2 -0.04 -0.01 -0.17 -0.04 2.99 2.72 2d8jA12 LYS 31 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 2d8jA12 LEU 32 H 0.07 0.56 0.43 -0.55 8.37 8.89 2d8jA12 LEU 32 HA 0.02 0.18 0.98 -0.75 4.35 4.77 2d8jA12 LEU 32 HB2 -0.08 -0.03 0.05 -0.04 1.64 1.54 2d8jA12 LEU 32 HB3 -0.10 -0.01 -0.07 -0.04 1.64 1.41 2d8jA12 LEU 32 HG -0.07 0.05 -0.70 -0.04 1.64 0.88 2d8jA12 LEU 32 HD13 -0.37 -0.01 -0.12 -0.04 0.93 0.38 2d8jA12 LEU 32 HD23 -0.33 0.03 -0.14 -0.04 0.89 0.41 2d8jA12 GLN 33 H 0.06 0.38 0.23 -0.55 8.47 8.60 2d8jA12 GLN 33 HA 0.10 0.22 0.99 -0.75 4.36 4.92 2d8jA12 GLN 33 HB2 0.21 -0.02 -0.00 -0.04 2.15 2.30 2d8jA12 GLN 33 HB3 0.04 -0.03 0.12 -0.04 2.02 2.10 2d8jA12 GLN 33 HG2 -0.12 0.13 -0.21 -0.04 2.40 2.16 2d8jA12 GLN 33 HG3 -0.36 -0.05 -0.22 -0.04 2.39 1.72 2d8jA12 GLN 33 HE21 -0.07 0.05 -0.14 -0.04 6.97 6.77 2d8jA12 GLN 33 HE22 -0.03 -0.02 -0.07 -0.04 7.69 7.53 2d8jA12 VAL 34 H -0.02 0.64 0.35 -0.55 8.24 8.66 2d8jA12 VAL 34 HA -0.11 -0.01 0.48 -0.75 4.13 3.74 2d8jA12 VAL 34 HB -0.37 0.00 0.06 -0.04 2.12 1.77 2d8jA12 VAL 34 HG13 -0.56 -0.03 -0.33 -0.04 0.97 0.01 2d8jA12 VAL 34 HG23 -0.68 -0.00 -0.11 -0.04 0.95 0.12 2d8jA12 LEU 35 H -0.08 0.58 0.38 -0.55 8.37 8.71 2d8jA12 LEU 35 HA -0.10 0.14 0.86 -0.75 4.35 4.49 2d8jA12 LEU 35 HB2 -0.05 0.05 0.25 -0.04 1.64 1.85 2d8jA12 LEU 35 HB3 -0.05 -0.06 0.06 -0.04 1.64 1.54 2d8jA12 LEU 35 HG -0.05 0.08 0.03 -0.04 1.64 1.67 2d8jA12 LEU 35 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.73 2d8jA12 LEU 35 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 2d8jA12 ASP 36 H -0.05 0.39 0.34 -0.55 8.40 8.53 2d8jA12 ASP 36 HA -0.08 0.19 0.92 -0.75 4.63 4.91 2d8jA12 ASP 36 HB2 0.01 0.08 0.12 -0.04 2.71 2.88 2d8jA12 ASP 36 HB3 0.10 -0.09 0.19 -0.04 2.70 2.86 2d8jA12 THR 37 H -0.15 0.22 0.06 -0.55 8.28 7.87 2d8jA12 THR 37 HA -0.67 0.19 0.71 -0.75 4.39 3.88 2d8jA12 THR 37 HB -0.77 0.01 0.09 -0.04 4.32 3.61 2d8jA12 THR 37 HG23 -1.13 0.06 -0.34 -0.04 1.22 -0.24 2d8jA12 SER 38 H 0.08 0.04 -0.10 -0.55 8.46 7.94 2d8jA12 SER 38 HA 0.06 0.22 0.75 -0.75 4.49 4.76 2d8jA12 SER 38 HB2 0.10 -0.06 0.14 -0.04 3.95 4.09 2d8jA12 SER 38 HB3 0.10 0.05 -0.02 -0.04 3.93 4.02 2d8jA12 HIS 39 H 0.28 0.03 0.03 -0.55 8.41 8.21 2d8jA12 HIS 39 HA 0.10 0.04 0.42 -0.75 4.63 4.44 2d8jA12 HIS 39 HB2 0.10 -0.07 0.14 -0.04 3.26 3.39 2d8jA12 HIS 39 HB3 0.16 0.22 0.21 -0.04 3.20 3.74 2d8jA12 HIS 39 HD2 0.02 -0.02 0.01 -0.04 6.97 6.93 2d8jA12 HIS 39 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 2d8jA12 GLU 40 H 0.01 0.23 0.31 -0.55 8.60 8.60 2d8jA12 GLU 40 HA 0.19 -0.00 0.23 -0.75 4.29 3.95 2d8jA12 GLU 40 HB2 0.04 0.08 0.15 -0.04 2.09 2.32 2d8jA12 GLU 40 HB3 -0.05 -0.04 0.15 -0.04 1.99 2.01 2d8jA12 GLU 40 HG2 -0.04 0.00 -0.24 -0.04 2.34 2.02 2d8jA12 GLU 40 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 2d8jA12 GLY 41 H -0.19 0.13 0.05 -0.55 8.43 7.87 2d8jA12 GLY 41 HA2 -0.41 -0.08 0.43 -0.51 4.01 3.43 2d8jA12 GLY 41 HA3 -0.22 0.21 0.88 -0.51 4.01 4.37 2d8jA12 TRP 42 H 0.21 0.37 -0.29 -0.55 7.97 7.71 2d8jA12 TRP 42 HA -0.14 0.19 0.82 -0.75 4.62 4.73 2d8jA12 TRP 42 HB2 0.02 0.01 0.07 -0.04 3.23 3.29 2d8jA12 TRP 42 HB3 -0.07 -0.03 -0.08 -0.04 3.23 3.02 2d8jA12 TRP 42 HD1 0.03 0.07 -0.04 -0.04 7.22 7.24 2d8jA12 TRP 42 HE1 -0.02 0.01 -0.05 -0.04 10.20 10.10 2d8jA12 TRP 42 HE3 -0.00 -0.03 -0.43 -0.04 7.59 7.08 2d8jA12 TRP 42 HZ2 0.01 0.00 -0.04 -0.04 7.44 7.37 2d8jA12 TRP 42 HZ3 -0.08 0.12 -0.13 -0.04 7.13 7.00 2d8jA12 TRP 42 HH2 0.11 0.02 -0.03 -0.04 7.19 7.24 2d8jA12 TRP 43 H 0.13 0.66 0.33 -0.55 7.97 8.54 2d8jA12 TRP 43 HA 0.12 0.17 0.93 -0.75 4.62 5.09 2d8jA12 TRP 43 HB2 -0.12 0.02 0.02 -0.04 3.23 3.12 2d8jA12 TRP 43 HB3 -0.11 0.04 0.02 -0.04 3.23 3.15 2d8jA12 TRP 43 HD1 0.05 0.20 -0.44 -0.04 7.22 6.98 2d8jA12 TRP 43 HE1 -0.02 -0.01 -0.31 -0.04 10.20 9.81 2d8jA12 TRP 43 HE3 -0.53 0.01 -0.12 -0.04 7.59 6.92 2d8jA12 TRP 43 HZ2 -0.03 -0.00 -0.07 -0.04 7.44 7.30 2d8jA12 TRP 43 HZ3 -0.56 0.02 -0.12 -0.04 7.13 6.43 2d8jA12 TRP 43 HH2 0.06 0.01 -0.07 -0.04 7.19 7.15 2d8jA12 LEU 44 H 0.21 0.41 0.29 -0.55 8.37 8.73 2d8jA12 LEU 44 HA 0.07 0.44 1.01 -0.75 4.35 5.12 2d8jA12 LEU 44 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 2d8jA12 LEU 44 HB3 0.03 -0.19 0.33 -0.04 1.64 1.76 2d8jA12 LEU 44 HG -0.05 0.01 -0.15 -0.04 1.64 1.41 2d8jA12 LEU 44 HD13 -0.25 0.06 -0.06 -0.04 0.93 0.64 2d8jA12 LEU 44 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 2d8jA12 ALA 45 H 0.03 0.43 0.26 -0.55 8.40 8.58 2d8jA12 ALA 45 HA -0.04 0.18 1.11 -0.75 4.34 4.85 2d8jA12 ALA 45 HB3 -0.05 -0.00 -0.20 -0.04 1.41 1.12 2d8jA12 ARG 46 H -0.03 0.41 0.30 -0.55 8.46 8.59 2d8jA12 ARG 46 HA -0.01 0.41 1.12 -0.75 4.34 5.12 2d8jA12 ARG 46 HB2 0.03 0.03 0.03 -0.04 1.90 1.95 2d8jA12 ARG 46 HB3 0.00 -0.07 -0.10 -0.04 1.80 1.60 2d8jA12 ARG 46 HG2 0.01 0.02 0.08 -0.04 1.67 1.74 2d8jA12 ARG 46 HG3 0.04 0.05 -0.29 -0.04 1.67 1.42 2d8jA12 ARG 46 HD2 0.03 0.02 -0.06 -0.04 3.22 3.16 2d8jA12 ARG 46 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.09 2d8jA12 HIS 47 H 0.12 0.43 0.30 -0.55 8.41 8.72 2d8jA12 HIS 47 HA 0.05 0.03 0.67 -0.75 4.63 4.62 2d8jA12 HIS 47 HB2 0.04 -0.05 0.30 -0.04 3.26 3.52 2d8jA12 HIS 47 HB3 0.05 0.06 0.02 -0.04 3.20 3.29 2d8jA12 HIS 47 HD2 0.07 0.11 0.26 -0.04 6.97 7.36 2d8jA12 HIS 47 HE1 0.15 -0.12 0.13 -0.04 7.75 7.86 2d8jA12 LEU 48 H 0.12 0.23 0.34 -0.55 8.37 8.51 2d8jA12 LEU 48 HA 0.08 0.15 0.66 -0.75 4.35 4.49 2d8jA12 LEU 48 HB2 0.07 0.04 0.14 -0.04 1.64 1.85 2d8jA12 LEU 48 HB3 0.05 0.02 -0.01 -0.04 1.64 1.66 2d8jA12 LEU 48 HG 0.09 -0.00 -0.00 -0.04 1.64 1.69 2d8jA12 LEU 48 HD13 0.11 -0.03 -0.22 -0.04 0.93 0.75 2d8jA12 LEU 48 HD23 0.13 0.02 -0.10 -0.04 0.89 0.90 2d8jA12 GLU 49 H 0.12 0.03 0.14 -0.55 8.60 8.35 2d8jA12 GLU 49 HA 0.04 -0.04 0.44 -0.75 4.29 3.97 2d8jA12 GLU 49 HB2 0.09 0.03 0.14 -0.04 2.09 2.31 2d8jA12 GLU 49 HB3 0.04 -0.00 0.03 -0.04 1.99 2.01 2d8jA12 GLU 49 HG2 0.06 0.04 0.09 -0.04 2.34 2.50 2d8jA12 GLU 49 HG3 0.05 -0.01 0.12 -0.04 2.34 2.46 2d8jA12 LYS 50 H 0.02 0.00 0.27 -0.55 8.42 8.16 2d8jA12 LYS 50 HA 0.02 0.25 0.84 -0.75 4.32 4.68 2d8jA12 LYS 50 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 2d8jA12 LYS 50 HB3 0.01 -0.01 0.09 -0.04 1.79 1.85 2d8jA12 LYS 50 HG2 0.01 0.00 -0.02 -0.04 1.46 1.41 2d8jA12 LYS 50 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 2d8jA12 LYS 50 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.64 2d8jA12 LYS 50 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 2d8jA12 LYS 50 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2d8jA12 LYS 50 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 2d8jA12 LYS 51 H 0.01 -0.01 0.16 -0.55 8.42 8.03 2d8jA12 LYS 51 HA 0.01 0.04 0.35 -0.75 4.32 3.96 2d8jA12 LYS 51 HB2 0.01 -0.03 0.08 -0.04 1.87 1.89 2d8jA12 LYS 51 HB3 0.01 0.03 -0.00 -0.04 1.79 1.79 2d8jA12 LYS 51 HG2 0.01 0.03 0.09 -0.04 1.46 1.55 2d8jA12 LYS 51 HG3 0.01 -0.06 0.15 -0.04 1.46 1.52 2d8jA12 LYS 51 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 2d8jA12 LYS 51 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2d8jA12 LYS 51 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 2d8jA12 LYS 51 HE3 0.01 0.03 0.04 -0.04 2.99 3.02 2d8jA12 GLY 52 H 0.00 0.04 -0.56 -0.55 8.43 7.36 2d8jA12 GLY 52 HA2 -0.02 0.09 0.20 -0.51 4.01 3.77 2d8jA12 GLY 52 HA3 -0.01 0.12 0.59 -0.51 4.01 4.20 2d8jA12 THR 53 H -0.03 0.15 0.09 -0.55 8.28 7.95 2d8jA12 THR 53 HA -0.07 0.20 0.86 -0.75 4.39 4.62 2d8jA12 THR 53 HB -0.11 -0.07 0.02 -0.04 4.32 4.12 2d8jA12 THR 53 HG23 -0.24 0.02 -0.13 -0.04 1.22 0.82 2d8jA12 GLY 54 H -0.02 0.12 0.05 -0.55 8.43 8.04 2d8jA12 GLY 54 HA2 0.00 0.22 0.84 -0.51 4.01 4.56 2d8jA12 GLY 54 HA3 0.02 0.01 0.29 -0.51 4.01 3.81 2d8jA12 LEU 55 H 0.02 0.15 0.05 -0.55 8.37 8.05 2d8jA12 LEU 55 HA 0.01 0.14 0.81 -0.75 4.35 4.55 2d8jA12 LEU 55 HB2 0.01 0.00 -0.17 -0.04 1.64 1.44 2d8jA12 LEU 55 HB3 0.01 -0.00 0.10 -0.04 1.64 1.71 2d8jA12 LEU 55 HG -0.00 -0.01 -0.04 -0.04 1.64 1.54 2d8jA12 LEU 55 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 2d8jA12 LEU 55 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 2d8jA12 GLY 56 H 0.01 0.13 -0.05 -0.55 8.43 7.97 2d8jA12 GLY 56 HA2 0.02 -0.01 0.34 -0.51 4.01 3.86 2d8jA12 GLY 56 HA3 0.04 0.24 0.92 -0.51 4.01 4.70 2d8jA12 GLN 57 H 0.01 0.14 0.06 -0.55 8.47 8.13 2d8jA12 GLN 57 HA -0.00 0.12 0.54 -0.75 4.36 4.27 2d8jA12 GLN 57 HB2 0.01 -0.02 0.20 -0.04 2.15 2.29 2d8jA12 GLN 57 HB3 0.01 0.03 0.17 -0.04 2.02 2.19 2d8jA12 GLN 57 HG2 -0.00 -0.06 -0.04 -0.04 2.40 2.26 2d8jA12 GLN 57 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 2d8jA12 GLN 57 HE21 0.00 -0.02 0.00 -0.04 6.97 6.92 2d8jA12 GLN 57 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 2d8jA12 GLN 58 H 0.03 0.56 0.09 -0.55 8.47 8.59 2d8jA12 GLN 58 HA 0.05 0.05 0.68 -0.75 4.36 4.38 2d8jA12 GLN 58 HB2 0.07 -0.04 -0.36 -0.04 2.15 1.77 2d8jA12 GLN 58 HB3 0.13 -0.08 -0.06 -0.04 2.02 1.97 2d8jA12 GLN 58 HG2 0.07 0.30 -0.07 -0.04 2.40 2.66 2d8jA12 GLN 58 HG3 0.07 -0.07 -0.08 -0.04 2.39 2.27 2d8jA12 GLN 58 HE21 0.04 -0.32 0.22 -0.04 6.97 6.87 2d8jA12 GLN 58 HE22 0.02 -0.06 0.12 -0.04 7.69 7.72 2d8jA12 LEU 59 H 0.07 0.10 0.17 -0.55 8.37 8.17 2d8jA12 LEU 59 HA 0.28 0.21 0.93 -0.75 4.35 5.01 2d8jA12 LEU 59 HB2 0.10 0.04 0.13 -0.04 1.64 1.87 2d8jA12 LEU 59 HB3 0.06 0.01 0.05 -0.04 1.64 1.73 2d8jA12 LEU 59 HG 0.04 0.05 -0.00 -0.04 1.64 1.69 2d8jA12 LEU 59 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 2d8jA12 LEU 59 HD23 0.03 -0.00 0.11 -0.04 0.89 0.99 2d8jA12 GLN 60 H 0.05 0.03 0.20 -0.55 8.47 8.21 2d8jA12 GLN 60 HA 0.01 0.42 1.14 -0.75 4.36 5.18 2d8jA12 GLN 60 HB2 -0.00 -0.08 0.10 -0.04 2.15 2.12 2d8jA12 GLN 60 HB3 -0.04 0.01 -0.03 -0.04 2.02 1.92 2d8jA12 GLN 60 HG2 -0.01 0.13 -0.13 -0.04 2.40 2.35 2d8jA12 GLN 60 HG3 0.02 -0.06 -0.17 -0.04 2.39 2.13 2d8jA12 GLN 60 HE21 -0.04 0.02 -0.09 -0.04 6.97 6.82 2d8jA12 GLN 60 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.55 2d8jA12 GLY 61 H -0.03 0.47 0.29 -0.55 8.43 8.61 2d8jA12 GLY 61 HA2 -0.18 0.05 0.42 -0.51 4.01 3.80 2d8jA12 GLY 61 HA3 0.01 0.16 0.28 -0.51 4.01 3.94 2d8jA12 TYR 62 H 0.03 0.49 0.32 -0.55 8.29 8.58 2d8jA12 TYR 62 HA 0.17 0.26 0.72 -0.75 4.56 4.95 2d8jA12 TYR 62 HB2 -0.04 -0.06 0.04 -0.04 3.06 2.97 2d8jA12 TYR 62 HB3 0.24 -0.02 -0.07 -0.04 2.98 3.09 2d8jA12 TYR 62 HD2 0.02 0.01 -0.24 -0.04 7.15 6.90 2d8jA12 TYR 62 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.67 2d8jA12 ILE 63 H 0.38 0.61 0.38 -0.55 8.25 9.07 2d8jA12 ILE 63 HA 0.09 0.19 0.83 -0.75 4.18 4.54 2d8jA12 ILE 63 HB 0.00 0.05 -0.03 -0.04 1.89 1.87 2d8jA12 ILE 63 HG12 0.07 0.07 0.01 -0.04 1.49 1.60 2d8jA12 ILE 63 HG13 -0.04 -0.09 -0.15 -0.04 1.21 0.89 2d8jA12 ILE 63 HG23 0.20 0.01 -0.50 -0.04 0.93 0.60 2d8jA12 ILE 63 HD13 -0.22 -0.00 -0.19 -0.04 0.88 0.43 2d8jA12 PRO 64 HA -1.02 0.16 0.54 -0.51 4.44 3.61 2d8jA12 PRO 64 HB2 -0.42 -0.09 -0.03 -0.04 2.28 1.69 2d8jA12 PRO 64 HB3 -1.16 0.05 0.08 -0.04 2.02 0.95 2d8jA12 PRO 64 HG2 -0.89 0.00 0.06 -0.04 2.03 1.17 2d8jA12 PRO 64 HG3 -1.68 0.08 0.04 -0.04 2.03 0.42 2d8jA12 PRO 64 HD2 -0.58 0.16 0.19 -0.04 3.68 3.40 2d8jA12 PRO 64 HD3 -0.94 0.15 0.14 -0.04 3.65 2.96 2d8jA12 SER 65 H -0.70 0.51 0.38 -0.55 8.46 8.11 2d8jA12 SER 65 HA -0.50 0.12 0.52 -0.75 4.49 3.87 2d8jA12 SER 65 HB2 -2.12 0.04 0.09 -0.04 3.95 1.92 2d8jA12 SER 65 HB3 -0.82 -0.06 0.22 -0.04 3.93 3.23 2d8jA12 ASN 66 H -0.27 0.08 0.07 -0.55 8.53 7.87 2d8jA12 ASN 66 HA -0.04 0.11 0.34 -0.75 4.76 4.42 2d8jA12 ASN 66 HB2 -0.09 -0.02 0.13 -0.04 2.88 2.86 2d8jA12 ASN 66 HB3 0.04 -0.02 -0.00 -0.04 2.79 2.76 2d8jA12 ASN 66 HD21 -0.03 -0.03 -0.00 -0.04 7.03 6.93 2d8jA12 ASN 66 HD22 -0.05 0.01 -0.00 -0.04 7.74 7.66 2d8jA12 TYR 67 H 0.16 -0.02 -1.17 -0.55 8.29 6.71 2d8jA12 TYR 67 HA 0.31 0.08 0.59 -0.75 4.56 4.79 2d8jA12 TYR 67 HB2 0.07 0.25 -0.02 -0.04 3.06 3.32 2d8jA12 TYR 67 HB3 0.39 -0.03 -0.10 -0.04 2.98 3.21 2d8jA12 TYR 67 HD2 0.12 -0.07 -0.27 -0.04 7.15 6.88 2d8jA12 TYR 67 HE2 0.09 0.04 -0.03 -0.04 6.85 6.91 2d8jA12 VAL 68 H 0.03 0.32 0.02 -0.55 8.24 8.07 2d8jA12 VAL 68 HA 0.01 0.00 1.14 -0.75 4.13 4.53 2d8jA12 VAL 68 HB 0.10 -0.02 -0.06 -0.04 2.12 2.09 2d8jA12 VAL 68 HG13 -0.26 -0.00 -0.18 -0.04 0.97 0.49 2d8jA12 VAL 68 HG23 0.10 -0.01 -0.09 -0.04 0.95 0.90 2d8jA12 ALA 69 H 0.11 0.53 0.39 -0.55 8.40 8.88 2d8jA12 ALA 69 HA 0.15 0.17 0.69 -0.75 4.34 4.59 2d8jA12 ALA 69 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.35 2d8jA12 GLU 70 H -0.08 0.16 0.13 -0.55 8.60 8.26 2d8jA12 GLU 70 HA -0.85 0.14 0.71 -0.75 4.29 3.53 2d8jA12 GLU 70 HB2 -0.21 -0.03 0.13 -0.04 2.09 1.94 2d8jA12 GLU 70 HB3 -0.15 -0.01 0.20 -0.04 1.99 1.98 2d8jA12 GLU 70 HG2 -0.28 0.14 -0.08 -0.04 2.34 2.08 2d8jA12 GLU 70 HG3 -0.43 -0.01 0.03 -0.04 2.34 1.89 2d8jA12 ASP 71 H -0.27 0.29 0.38 -0.55 8.40 8.25 2d8jA12 ASP 71 HA -0.08 0.12 0.69 -0.75 4.63 4.61 2d8jA12 ASP 71 HB2 -0.04 -0.09 -0.07 -0.04 2.71 2.46 2d8jA12 ASP 71 HB3 -0.02 0.03 -0.23 -0.04 2.70 2.44 2d8jA12 SER 72 H -0.04 0.14 0.09 -0.55 8.46 8.10 2d8jA12 SER 72 HA -0.03 0.15 0.79 -0.75 4.49 4.65 2d8jA12 SER 72 HB2 -0.02 0.04 0.01 -0.04 3.95 3.94 2d8jA12 SER 72 HB3 -0.03 0.01 0.04 -0.04 3.93 3.91 2d8jA12 GLY 73 H 0.01 0.21 0.13 -0.55 8.43 8.24 2d8jA12 GLY 73 HA2 -0.06 0.17 0.80 -0.51 4.01 4.41 2d8jA12 GLY 73 HA3 -0.10 0.01 0.23 -0.51 4.01 3.64 2d8jA12 PRO 74 HA -0.02 0.00 0.43 -0.51 4.44 4.34 2d8jA12 PRO 74 HB2 -0.03 0.18 -0.01 -0.04 2.28 2.38 2d8jA12 PRO 74 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 2d8jA12 PRO 74 HG2 -0.07 0.05 0.04 -0.04 2.03 2.01 2d8jA12 PRO 74 HG3 -0.05 0.02 0.06 -0.04 2.03 2.02 2d8jA12 PRO 74 HD2 -0.11 0.05 0.19 -0.04 3.68 3.78 2d8jA12 PRO 74 HD3 -0.05 0.16 0.19 -0.04 3.65 3.90 2d8jA12 SER 75 H -0.01 0.04 0.14 -0.55 8.46 8.09 2d8jA12 SER 75 HA 0.02 0.09 0.49 -0.75 4.49 4.34 2d8jA12 SER 75 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 2d8jA12 SER 75 HB3 0.00 0.12 0.03 -0.04 3.93 4.04 2d8jA12 SER 76 H 0.02 0.03 0.15 -0.55 8.46 8.12 2d8jA12 SER 76 HA -0.00 0.12 0.49 -0.75 4.49 4.35 2d8jA12 SER 76 HB2 0.01 -0.04 0.06 -0.04 3.95 3.94 2d8jA12 SER 76 HB3 0.02 0.08 0.12 -0.04 3.93 4.11 2d8jA12 GLY 77 H -0.00 0.09 0.07 -0.55 8.43 8.04 2d8jA12 GLY 77 HA2 -0.00 0.02 0.15 -0.51 4.01 3.68 2d8jA12 GLY 77 HA3 -0.00 0.25 0.71 -0.51 4.01 4.46