============================================================================= 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 10 1.000 -0.926 3.835 1.507 -99.200 -91.000 TYR 16 0.840 3.811 -10.030 1.346 -99.200 -91.000 PHE 26 1.000 4.593 -5.240 -0.925 -99.200 -91.000 TRP 42 1.040 -6.265 -10.201 4.528 -99.200 -91.000 TRP6 42 1.020 -4.287 -11.179 3.726 -99.200 -91.000 TRP 43 1.040 -5.758 -1.980 3.299 -99.200 -91.000 TRP6 43 1.020 -4.323 -0.180 3.759 -99.200 -91.000 TRP 44 1.040 -7.883 -5.150 -6.087 -99.200 -91.000 TRP6 44 1.020 -7.613 -7.448 -6.487 -99.200 -91.000 TYR 53 0.840 -7.826 -9.567 -2.608 -99.200 -91.000 HIS 58 0.900 5.584 -6.623 5.050 -99.200 -91.000 HIS 62 0.900 2.602 6.993 12.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2pA13 GLY 1 HA2 -0.00 -0.01 0.13 -0.51 4.01 3.62 1x2pA13 GLY 1 HA3 0.00 -0.05 0.14 -0.51 4.01 3.59 1x2pA13 SER 2 H 0.00 0.16 0.04 -0.55 8.46 8.11 1x2pA13 SER 2 HA -0.00 0.19 1.00 -0.75 4.49 4.92 1x2pA13 SER 2 HB2 -0.00 -0.01 0.18 -0.04 3.95 4.08 1x2pA13 SER 2 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95 1x2pA13 SER 3 H 0.00 0.13 0.01 -0.55 8.46 8.05 1x2pA13 SER 3 HA 0.00 0.13 0.54 -0.75 4.49 4.41 1x2pA13 SER 3 HB2 0.00 -0.06 -0.34 -0.04 3.95 3.51 1x2pA13 SER 3 HB3 0.00 0.02 -0.14 -0.04 3.93 3.77 1x2pA13 GLY 4 H 0.00 0.05 0.07 -0.55 8.43 8.01 1x2pA13 GLY 4 HA2 0.00 0.05 0.32 -0.51 4.01 3.87 1x2pA13 GLY 4 HA3 0.00 0.21 0.86 -0.51 4.01 4.57 1x2pA13 SER 5 H 0.00 0.13 0.18 -0.55 8.46 8.23 1x2pA13 SER 5 HA 0.01 0.23 0.93 -0.75 4.49 4.90 1x2pA13 SER 5 HB2 0.01 -0.05 -0.03 -0.04 3.95 3.84 1x2pA13 SER 5 HB3 0.01 0.05 -0.03 -0.04 3.93 3.91 1x2pA13 SER 6 H 0.01 0.20 0.09 -0.55 8.46 8.21 1x2pA13 SER 6 HA 0.01 0.21 1.04 -0.75 4.49 4.99 1x2pA13 SER 6 HB2 0.01 -0.02 0.16 -0.04 3.95 4.07 1x2pA13 SER 6 HB3 0.01 0.03 0.03 -0.04 3.93 3.95 1x2pA13 GLY 7 H 0.01 0.36 0.13 -0.55 8.43 8.39 1x2pA13 GLY 7 HA2 0.01 0.17 0.35 -0.51 4.01 4.03 1x2pA13 GLY 7 HA3 0.02 0.02 0.23 -0.51 4.01 3.77 1x2pA13 GLU 8 H 0.03 0.20 -0.02 -0.55 8.60 8.27 1x2pA13 GLU 8 HA 0.08 0.21 1.03 -0.75 4.29 4.86 1x2pA13 GLU 8 HB2 0.01 0.18 0.14 -0.04 2.09 2.38 1x2pA13 GLU 8 HB3 0.35 0.00 -0.04 -0.04 1.99 2.27 1x2pA13 GLU 8 HG2 0.06 0.05 -0.03 -0.04 2.34 2.38 1x2pA13 GLU 8 HG3 0.03 0.02 -0.04 -0.04 2.34 2.31 1x2pA13 GLU 9 H 0.08 0.19 0.13 -0.55 8.60 8.45 1x2pA13 GLU 9 HA 0.12 0.13 0.59 -0.75 4.29 4.37 1x2pA13 GLU 9 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 1x2pA13 GLU 9 HB3 -0.00 0.00 -0.03 -0.04 1.99 1.92 1x2pA13 GLU 9 HG2 0.02 0.01 -0.06 -0.04 2.34 2.26 1x2pA13 GLU 9 HG3 0.04 -0.01 -0.12 -0.04 2.34 2.21 1x2pA13 PHE 10 H 0.18 0.67 0.37 -0.55 8.34 9.02 1x2pA13 PHE 10 HA -0.00 0.13 0.83 -0.75 4.62 4.82 1x2pA13 PHE 10 HB2 0.01 0.19 -0.06 -0.04 3.15 3.25 1x2pA13 PHE 10 HB3 -0.01 -0.12 -0.08 -0.04 3.06 2.81 1x2pA13 PHE 10 HD2 0.06 -0.06 -0.59 -0.04 7.28 6.64 1x2pA13 PHE 10 HE2 0.12 -0.07 -0.09 -0.04 7.38 7.30 1x2pA13 PHE 10 HZ 0.07 -0.00 -0.05 -0.04 7.32 7.30 1x2pA13 VAL 11 H 0.03 0.12 0.21 -0.55 8.24 8.05 1x2pA13 VAL 11 HA -0.02 0.46 0.99 -0.75 4.13 4.81 1x2pA13 VAL 11 HB -0.03 -0.08 0.06 -0.04 2.12 2.03 1x2pA13 VAL 11 HG13 -0.00 -0.04 -0.17 -0.04 0.97 0.72 1x2pA13 VAL 11 HG23 -0.02 0.06 -0.08 -0.04 0.95 0.87 1x2pA13 ALA 12 H -0.06 0.35 0.05 -0.55 8.40 8.19 1x2pA13 ALA 12 HA -0.07 0.14 0.56 -0.75 4.34 4.22 1x2pA13 ALA 12 HB3 -0.03 0.07 -0.08 -0.04 1.41 1.32 1x2pA13 ILE 13 H 0.04 1.02 0.49 -0.55 8.25 9.25 1x2pA13 ILE 13 HA 0.03 0.06 0.55 -0.75 4.18 4.07 1x2pA13 ILE 13 HB 0.00 -0.06 0.18 -0.04 1.89 1.97 1x2pA13 ILE 13 HG12 -0.01 0.04 -0.28 -0.04 1.49 1.20 1x2pA13 ILE 13 HG13 -0.03 -0.12 0.03 -0.04 1.21 1.05 1x2pA13 ILE 13 HG23 0.02 0.07 -0.04 -0.04 0.93 0.93 1x2pA13 ILE 13 HD13 -0.07 -0.02 0.01 -0.04 0.88 0.76 1x2pA13 ALA 14 H 0.18 0.13 -0.44 -0.55 8.40 7.72 1x2pA13 ALA 14 HA 0.11 0.05 0.42 -0.75 4.34 4.17 1x2pA13 ALA 14 HB3 0.07 0.03 -0.14 -0.04 1.41 1.33 1x2pA13 ASP 15 H 0.15 0.17 0.17 -0.55 8.40 8.34 1x2pA13 ASP 15 HA 0.21 0.02 0.61 -0.75 4.63 4.71 1x2pA13 ASP 15 HB2 0.05 0.13 0.15 -0.04 2.71 3.00 1x2pA13 ASP 15 HB3 0.08 -0.10 0.22 -0.04 2.70 2.86 1x2pA13 TYR 16 H 0.01 0.49 0.36 -0.55 8.29 8.60 1x2pA13 TYR 16 HA -0.28 0.21 0.90 -0.75 4.56 4.64 1x2pA13 TYR 16 HB2 -0.88 0.06 -0.11 -0.04 3.06 2.08 1x2pA13 TYR 16 HB3 -1.14 -0.07 0.09 -0.04 2.98 1.82 1x2pA13 TYR 16 HD2 -0.79 0.00 -0.03 -0.04 7.15 6.29 1x2pA13 TYR 16 HE2 -0.14 -0.03 -0.07 -0.04 6.85 6.57 1x2pA13 ALA 17 H -1.43 0.23 0.08 -0.55 8.40 6.73 1x2pA13 ALA 17 HA -0.39 0.08 0.84 -0.75 4.34 4.11 1x2pA13 ALA 17 HB3 -0.27 0.04 -0.03 -0.04 1.41 1.11 1x2pA13 ALA 18 H -0.22 0.10 -0.05 -0.55 8.40 7.68 1x2pA13 ALA 18 HA 0.08 -0.04 0.35 -0.75 4.34 3.97 1x2pA13 ALA 18 HB3 0.05 0.03 -0.19 -0.04 1.41 1.26 1x2pA13 THR 19 H 0.05 0.01 0.23 -0.55 8.28 8.03 1x2pA13 THR 19 HA -0.05 0.24 0.81 -0.75 4.39 4.63 1x2pA13 THR 19 HB -0.01 0.02 0.12 -0.04 4.32 4.41 1x2pA13 THR 19 HG23 -0.06 0.01 0.05 -0.04 1.22 1.18 1x2pA13 ASP 20 H 0.06 -0.07 0.07 -0.55 8.40 7.91 1x2pA13 ASP 20 HA 0.01 0.35 0.96 -0.75 4.63 5.19 1x2pA13 ASP 20 HB2 0.03 0.02 -0.01 -0.04 2.71 2.71 1x2pA13 ASP 20 HB3 0.04 -0.23 -0.02 -0.04 2.70 2.45 1x2pA13 GLU 21 H 0.02 0.20 0.11 -0.55 8.60 8.39 1x2pA13 GLU 21 HA 0.03 0.24 0.73 -0.75 4.29 4.53 1x2pA13 GLU 21 HB2 0.03 0.05 0.20 -0.04 2.09 2.33 1x2pA13 GLU 21 HB3 0.02 0.03 0.07 -0.04 1.99 2.06 1x2pA13 GLU 21 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 1x2pA13 GLU 21 HG3 0.04 0.02 -0.15 -0.04 2.34 2.20 1x2pA13 THR 22 H 0.06 -0.05 -0.49 -0.55 8.28 7.26 1x2pA13 THR 22 HA 0.12 0.30 0.85 -0.75 4.39 4.92 1x2pA13 THR 22 HB 0.28 0.02 0.18 -0.04 4.32 4.76 1x2pA13 THR 22 HG23 0.08 0.03 -0.28 -0.04 1.22 1.01 1x2pA13 GLN 23 H 0.08 0.25 -0.12 -0.55 8.47 8.14 1x2pA13 GLN 23 HA 0.16 0.35 1.06 -0.75 4.36 5.18 1x2pA13 GLN 23 HB2 0.16 -0.09 0.06 -0.04 2.15 2.24 1x2pA13 GLN 23 HB3 0.26 0.08 0.13 -0.04 2.02 2.45 1x2pA13 GLN 23 HG2 0.33 0.11 -0.07 -0.04 2.40 2.73 1x2pA13 GLN 23 HG3 0.16 -0.09 -0.41 -0.04 2.39 2.02 1x2pA13 GLN 23 HE21 0.60 0.06 -0.03 -0.04 6.97 7.56 1x2pA13 GLN 23 HE22 0.46 0.04 0.01 -0.04 7.69 8.16 1x2pA13 LEU 24 H 0.10 0.35 0.23 -0.55 8.37 8.50 1x2pA13 LEU 24 HA 0.03 0.20 0.92 -0.75 4.35 4.74 1x2pA13 LEU 24 HB2 0.11 0.04 -0.09 -0.04 1.64 1.65 1x2pA13 LEU 24 HB3 0.11 0.04 -0.11 -0.04 1.64 1.63 1x2pA13 LEU 24 HG -0.09 -0.04 -0.47 -0.04 1.64 1.01 1x2pA13 LEU 24 HD13 -0.11 -0.02 -0.32 -0.04 0.93 0.44 1x2pA13 LEU 24 HD23 -0.03 0.02 -0.17 -0.04 0.89 0.67 1x2pA13 SER 25 H -0.00 0.23 0.15 -0.55 8.46 8.29 1x2pA13 SER 25 HA -0.29 0.15 0.93 -0.75 4.49 4.52 1x2pA13 SER 25 HB2 -0.06 0.04 0.10 -0.04 3.95 3.99 1x2pA13 SER 25 HB3 -0.15 0.21 0.15 -0.04 3.93 4.10 1x2pA13 PHE 26 H -0.64 0.27 0.22 -0.55 8.34 7.63 1x2pA13 PHE 26 HA 0.03 0.17 0.70 -0.75 4.62 4.77 1x2pA13 PHE 26 HB2 0.04 0.03 0.04 -0.04 3.15 3.22 1x2pA13 PHE 26 HB3 0.02 0.07 -0.13 -0.04 3.06 2.98 1x2pA13 PHE 26 HD2 0.03 0.02 -0.38 -0.04 7.28 6.91 1x2pA13 PHE 26 HE2 -0.10 0.04 -0.12 -0.04 7.38 7.15 1x2pA13 PHE 26 HZ -0.41 -0.04 -0.05 -0.04 7.32 6.78 1x2pA13 LEU 27 H 0.22 0.17 0.19 -0.55 8.37 8.41 1x2pA13 LEU 27 HA 0.16 0.14 1.02 -0.75 4.35 4.91 1x2pA13 LEU 27 HB2 0.07 0.06 0.05 -0.04 1.64 1.78 1x2pA13 LEU 27 HB3 0.09 -0.03 0.04 -0.04 1.64 1.70 1x2pA13 LEU 27 HG 0.07 0.02 -0.45 -0.04 1.64 1.24 1x2pA13 LEU 27 HD13 0.06 0.02 0.04 -0.04 0.93 1.01 1x2pA13 LEU 27 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 1x2pA13 ARG 28 H 0.13 0.08 -0.03 -0.55 8.46 8.08 1x2pA13 ARG 28 HA 0.12 0.10 0.14 -0.75 4.34 3.95 1x2pA13 ARG 28 HB2 0.10 -0.18 -0.05 -0.04 1.90 1.72 1x2pA13 ARG 28 HB3 0.07 -0.04 0.11 -0.04 1.80 1.89 1x2pA13 ARG 28 HG2 0.04 -0.02 -0.23 -0.04 1.67 1.42 1x2pA13 ARG 28 HG3 0.05 0.28 -0.11 -0.04 1.67 1.86 1x2pA13 ARG 28 HD2 0.05 0.04 -0.17 -0.04 3.22 3.10 1x2pA13 ARG 28 HD3 0.04 -0.10 -0.04 -0.04 3.22 3.08 1x2pA13 GLY 29 H 0.04 0.16 0.35 -0.55 8.43 8.43 1x2pA13 GLY 29 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 1x2pA13 GLY 29 HA3 0.03 0.16 0.85 -0.51 4.01 4.54 1x2pA13 GLU 30 H 0.06 0.59 -0.03 -0.55 8.60 8.67 1x2pA13 GLU 30 HA 0.03 -0.00 0.38 -0.75 4.29 3.95 1x2pA13 GLU 30 HB2 0.12 0.10 0.27 -0.04 2.09 2.54 1x2pA13 GLU 30 HB3 0.07 0.03 -0.06 -0.04 1.99 1.99 1x2pA13 GLU 30 HG2 0.06 0.06 0.10 -0.04 2.34 2.51 1x2pA13 GLU 30 HG3 0.11 -0.18 0.15 -0.04 2.34 2.37 1x2pA13 LYS 31 H 0.01 0.07 0.21 -0.55 8.42 8.15 1x2pA13 LYS 31 HA -0.00 0.34 0.79 -0.75 4.32 4.70 1x2pA13 LYS 31 HB2 0.01 -0.07 0.22 -0.04 1.87 1.99 1x2pA13 LYS 31 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 1x2pA13 LYS 31 HG2 0.00 -0.03 0.00 -0.04 1.46 1.40 1x2pA13 LYS 31 HG3 -0.00 0.08 -0.01 -0.04 1.46 1.49 1x2pA13 LYS 31 HD2 0.01 -0.07 0.07 -0.04 1.69 1.66 1x2pA13 LYS 31 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 1x2pA13 LYS 31 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1x2pA13 LYS 31 HE3 -0.00 0.16 -0.01 -0.04 2.99 3.10 1x2pA13 ILE 32 H -0.02 0.81 0.41 -0.55 8.25 8.90 1x2pA13 ILE 32 HA -0.03 0.12 0.82 -0.75 4.18 4.33 1x2pA13 ILE 32 HB -0.16 -0.06 -0.12 -0.04 1.89 1.51 1x2pA13 ILE 32 HG12 -0.24 0.33 -0.15 -0.04 1.49 1.40 1x2pA13 ILE 32 HG13 -0.93 -0.07 -0.19 -0.04 1.21 -0.03 1x2pA13 ILE 32 HG23 -0.14 0.02 -0.14 -0.04 0.93 0.63 1x2pA13 ILE 32 HD13 -0.04 -0.01 -0.30 -0.04 0.88 0.48 1x2pA13 LEU 33 H -0.02 0.18 0.19 -0.55 8.37 8.18 1x2pA13 LEU 33 HA 0.06 0.36 0.87 -0.75 4.35 4.88 1x2pA13 LEU 33 HB2 -0.00 0.10 0.12 -0.04 1.64 1.82 1x2pA13 LEU 33 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 1x2pA13 LEU 33 HG 0.01 0.03 -0.13 -0.04 1.64 1.51 1x2pA13 LEU 33 HD13 0.03 0.04 -0.27 -0.04 0.93 0.70 1x2pA13 LEU 33 HD23 0.03 -0.01 -0.30 -0.04 0.89 0.57 1x2pA13 ILE 34 H 0.02 0.68 0.22 -0.55 8.25 8.63 1x2pA13 ILE 34 HA -0.03 0.15 0.82 -0.75 4.18 4.37 1x2pA13 ILE 34 HB -0.26 -0.00 0.12 -0.04 1.89 1.71 1x2pA13 ILE 34 HG12 -0.26 0.12 -0.29 -0.04 1.49 1.02 1x2pA13 ILE 34 HG13 -0.73 -0.04 -0.19 -0.04 1.21 0.22 1x2pA13 ILE 34 HG23 -0.34 0.02 -0.20 -0.04 0.93 0.37 1x2pA13 ILE 34 HD13 0.06 0.00 -0.37 -0.04 0.88 0.53 1x2pA13 LEU 35 H -0.01 0.22 0.05 -0.55 8.37 8.08 1x2pA13 LEU 35 HA 0.04 -0.02 0.41 -0.75 4.35 4.02 1x2pA13 LEU 35 HB2 0.20 0.23 0.13 -0.04 1.64 2.16 1x2pA13 LEU 35 HB3 0.27 -0.03 0.01 -0.04 1.64 1.84 1x2pA13 LEU 35 HG 0.09 0.04 0.03 -0.04 1.64 1.76 1x2pA13 LEU 35 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.77 1x2pA13 LEU 35 HD23 0.11 0.02 -0.10 -0.04 0.89 0.88 1x2pA13 ARG 36 H 0.21 0.40 0.15 -0.55 8.46 8.66 1x2pA13 ARG 36 HA -0.05 0.28 0.81 -0.75 4.34 4.63 1x2pA13 ARG 36 HB2 0.09 -0.05 -0.05 -0.04 1.90 1.84 1x2pA13 ARG 36 HB3 0.00 -0.04 0.06 -0.04 1.80 1.78 1x2pA13 ARG 36 HG2 -0.00 0.09 -0.06 -0.04 1.67 1.66 1x2pA13 ARG 36 HG3 0.07 -0.08 -0.57 -0.04 1.67 1.05 1x2pA13 ARG 36 HD2 -0.03 0.00 -0.09 -0.04 3.22 3.07 1x2pA13 ARG 36 HD3 -0.09 -0.03 -0.07 -0.04 3.22 2.98 1x2pA13 GLN 37 H -0.06 0.28 0.04 -0.55 8.47 8.19 1x2pA13 GLN 37 HA 0.03 0.03 1.07 -0.75 4.36 4.73 1x2pA13 GLN 37 HB2 -0.21 0.06 0.02 -0.04 2.15 1.98 1x2pA13 GLN 37 HB3 -0.21 -0.03 -0.20 -0.04 2.02 1.54 1x2pA13 GLN 37 HG2 -1.90 0.01 -0.18 -0.04 2.40 0.29 1x2pA13 GLN 37 HG3 -0.65 -0.01 -0.44 -0.04 2.39 1.25 1x2pA13 GLN 37 HE21 -2.15 0.00 -0.13 -0.04 6.97 4.65 1x2pA13 GLN 37 HE22 -0.97 -0.00 -0.07 -0.04 7.69 6.61 1x2pA13 THR 38 H 0.39 0.15 0.13 -0.55 8.28 8.41 1x2pA13 THR 38 HA 0.19 0.04 0.34 -0.75 4.39 4.21 1x2pA13 THR 38 HB 0.41 -0.09 0.16 -0.04 4.32 4.76 1x2pA13 THR 38 HG23 0.21 0.00 -0.02 -0.04 1.22 1.37 1x2pA13 THR 39 H 0.33 0.02 -0.07 -0.55 8.28 8.01 1x2pA13 THR 39 HA 0.12 0.26 0.75 -0.75 4.39 4.77 1x2pA13 THR 39 HB 0.13 0.05 0.05 -0.04 4.32 4.51 1x2pA13 THR 39 HG23 0.13 0.07 -0.21 -0.04 1.22 1.17 1x2pA13 ALA 40 H 0.33 -0.17 0.14 -0.55 8.40 8.15 1x2pA13 ALA 40 HA 0.52 0.11 0.29 -0.75 4.34 4.51 1x2pA13 ALA 40 HB3 0.17 0.02 -0.11 -0.04 1.41 1.45 1x2pA13 ASP 41 H 0.17 0.01 0.18 -0.55 8.40 8.21 1x2pA13 ASP 41 HA -0.23 0.28 0.74 -0.75 4.63 4.66 1x2pA13 ASP 41 HB2 0.04 -0.04 0.17 -0.04 2.71 2.84 1x2pA13 ASP 41 HB3 -0.42 0.01 -0.02 -0.04 2.70 2.23 1x2pA13 TRP 42 H 0.34 -0.08 0.13 -0.55 7.97 7.81 1x2pA13 TRP 42 HA 0.03 0.26 0.96 -0.75 4.62 5.11 1x2pA13 TRP 42 HB2 0.11 -0.08 0.13 -0.04 3.23 3.35 1x2pA13 TRP 42 HB3 0.14 0.09 -0.00 -0.04 3.23 3.42 1x2pA13 TRP 42 HD1 0.02 -0.05 -0.00 -0.04 7.22 7.14 1x2pA13 TRP 42 HE1 -0.01 0.04 -0.04 -0.04 10.20 10.15 1x2pA13 TRP 42 HE3 0.06 0.04 -0.16 -0.04 7.59 7.48 1x2pA13 TRP 42 HZ2 -0.00 0.03 -0.04 -0.04 7.44 7.39 1x2pA13 TRP 42 HZ3 0.03 -0.02 -0.10 -0.04 7.13 6.99 1x2pA13 TRP 42 HH2 0.03 -0.00 -0.04 -0.04 7.19 7.14 1x2pA13 TRP 43 H 0.36 1.14 0.40 -0.55 7.97 9.32 1x2pA13 TRP 43 HA 0.20 -0.08 1.04 -0.75 4.62 5.03 1x2pA13 TRP 43 HB2 -0.01 0.07 -0.10 -0.04 3.23 3.15 1x2pA13 TRP 43 HB3 -0.01 0.13 -0.03 -0.04 3.23 3.28 1x2pA13 TRP 43 HD1 0.09 -0.06 -0.92 -0.04 7.22 6.29 1x2pA13 TRP 43 HE1 0.00 0.06 -0.10 -0.04 10.20 10.13 1x2pA13 TRP 43 HE3 -0.36 -0.01 -0.17 -0.04 7.59 7.01 1x2pA13 TRP 43 HZ2 -0.02 0.03 -0.02 -0.04 7.44 7.39 1x2pA13 TRP 43 HZ3 -0.81 -0.04 -0.15 -0.04 7.13 6.09 1x2pA13 TRP 43 HH2 -0.01 -0.05 -0.06 -0.04 7.19 7.03 1x2pA13 TRP 44 H 0.37 0.72 0.19 -0.55 7.97 8.70 1x2pA13 TRP 44 HA -0.07 0.11 0.95 -0.75 4.62 4.86 1x2pA13 TRP 44 HB2 -0.13 -0.05 -0.05 -0.04 3.23 2.96 1x2pA13 TRP 44 HB3 -0.05 -0.12 0.10 -0.04 3.23 3.12 1x2pA13 TRP 44 HD1 -0.08 -0.14 -0.06 -0.04 7.22 6.91 1x2pA13 TRP 44 HE1 -0.08 -0.01 -0.07 -0.04 10.20 9.99 1x2pA13 TRP 44 HE3 -2.27 -0.09 -0.13 -0.04 7.59 5.06 1x2pA13 TRP 44 HZ2 -0.09 -0.00 -0.11 -0.04 7.44 7.20 1x2pA13 TRP 44 HZ3 -0.69 -0.03 -0.09 -0.04 7.13 6.27 1x2pA13 TRP 44 HH2 -0.10 0.05 -0.09 -0.04 7.19 7.01 1x2pA13 GLY 45 H -0.32 0.26 0.28 -0.55 8.43 8.10 1x2pA13 GLY 45 HA2 -0.14 0.14 0.94 -0.51 4.01 4.44 1x2pA13 GLY 45 HA3 -0.14 -0.03 0.33 -0.51 4.01 3.66 1x2pA13 GLU 46 H -0.13 0.27 0.20 -0.55 8.60 8.39 1x2pA13 GLU 46 HA -0.27 -0.02 0.81 -0.75 4.29 4.06 1x2pA13 GLU 46 HB2 -0.15 0.04 -0.07 -0.04 2.09 1.86 1x2pA13 GLU 46 HB3 -0.07 -0.09 0.08 -0.04 1.99 1.86 1x2pA13 GLU 46 HG2 -0.05 0.23 -0.15 -0.04 2.34 2.33 1x2pA13 GLU 46 HG3 -0.06 0.10 0.15 -0.04 2.34 2.49 1x2pA13 ARG 47 H -0.10 0.09 -0.18 -0.55 8.46 7.71 1x2pA13 ARG 47 HA -0.01 0.19 0.74 -0.75 4.34 4.50 1x2pA13 ARG 47 HB2 -0.03 -0.04 -0.05 -0.04 1.90 1.74 1x2pA13 ARG 47 HB3 0.00 0.00 0.11 -0.04 1.80 1.87 1x2pA13 ARG 47 HG2 0.04 -0.02 -0.14 -0.04 1.67 1.51 1x2pA13 ARG 47 HG3 0.04 -0.04 -0.04 -0.04 1.67 1.59 1x2pA13 ARG 47 HD2 0.10 0.15 0.03 -0.04 3.22 3.47 1x2pA13 ARG 47 HD3 0.04 -0.02 0.10 -0.04 3.22 3.29 1x2pA13 ALA 48 H 0.01 0.14 0.14 -0.55 8.40 8.14 1x2pA13 ALA 48 HA 0.00 0.08 0.47 -0.75 4.34 4.13 1x2pA13 ALA 48 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1x2pA13 GLY 49 H 0.00 0.21 0.29 -0.55 8.43 8.39 1x2pA13 GLY 49 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1x2pA13 GLY 49 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 1x2pA13 CYS 50 H -0.02 0.19 -1.21 -0.55 8.50 6.92 1x2pA13 CYS 50 HA -0.01 0.25 0.86 -0.75 4.58 4.92 1x2pA13 CYS 50 HB2 -0.02 -0.05 -0.22 -0.04 2.97 2.64 1x2pA13 CYS 50 HB3 -0.04 -0.08 -0.14 -0.04 2.97 2.68 1x2pA13 CYS 51 H -0.06 0.27 0.04 -0.55 8.50 8.20 1x2pA13 CYS 51 HA -0.30 0.06 0.86 -0.75 4.58 4.44 1x2pA13 CYS 51 HB2 0.10 -0.02 0.08 -0.04 2.97 3.09 1x2pA13 CYS 51 HB3 -0.03 0.07 0.07 -0.04 2.97 3.03 1x2pA13 GLY 52 H -0.64 0.29 0.03 -0.55 8.43 7.56 1x2pA13 GLY 52 HA2 -0.46 0.17 0.63 -0.51 4.01 3.84 1x2pA13 GLY 52 HA3 -0.22 0.00 0.03 -0.51 4.01 3.32 1x2pA13 TYR 53 H 0.16 0.68 0.28 -0.55 8.29 8.86 1x2pA13 TYR 53 HA 0.08 0.11 0.94 -0.75 4.56 4.93 1x2pA13 TYR 53 HB2 0.16 0.24 0.26 -0.04 3.06 3.68 1x2pA13 TYR 53 HB3 0.33 -0.05 0.06 -0.04 2.98 3.27 1x2pA13 TYR 53 HD2 0.39 0.07 -0.04 -0.04 7.15 7.53 1x2pA13 TYR 53 HE2 0.24 -0.02 -0.06 -0.04 6.85 6.97 1x2pA13 ILE 54 H 0.41 0.99 0.50 -0.55 8.25 9.60 1x2pA13 ILE 54 HA 0.11 0.09 0.80 -0.75 4.18 4.42 1x2pA13 ILE 54 HB 0.04 0.09 -0.01 -0.04 1.89 1.97 1x2pA13 ILE 54 HG12 0.03 -0.19 -0.17 -0.04 1.49 1.12 1x2pA13 ILE 54 HG13 0.19 -0.01 -0.15 -0.04 1.21 1.20 1x2pA13 ILE 54 HG23 0.17 0.01 -0.13 -0.04 0.93 0.94 1x2pA13 ILE 54 HD13 0.01 0.02 -0.18 -0.04 0.88 0.69 1x2pA13 PRO 55 HA -0.58 0.19 0.69 -0.51 4.44 4.23 1x2pA13 PRO 55 HB2 -0.38 -0.00 -0.00 -0.04 2.28 1.86 1x2pA13 PRO 55 HB3 -0.66 0.05 0.10 -0.04 2.02 1.47 1x2pA13 PRO 55 HG2 -0.36 -0.02 0.05 -0.04 2.03 1.66 1x2pA13 PRO 55 HG3 -0.50 0.06 0.06 -0.04 2.03 1.62 1x2pA13 PRO 55 HD2 -0.20 0.10 0.21 -0.04 3.68 3.76 1x2pA13 PRO 55 HD3 -0.27 0.13 0.23 -0.04 3.65 3.70 1x2pA13 ALA 56 H -0.67 0.38 0.26 -0.55 8.40 7.83 1x2pA13 ALA 56 HA -1.23 0.11 0.90 -0.75 4.34 3.36 1x2pA13 ALA 56 HB3 -1.41 -0.05 0.13 -0.04 1.41 0.04 1x2pA13 ASN 57 H -0.37 -0.02 -0.05 -0.55 8.53 7.55 1x2pA13 ASN 57 HA -0.19 0.13 0.33 -0.75 4.76 4.27 1x2pA13 ASN 57 HB2 -0.24 0.12 -0.32 -0.04 2.88 2.39 1x2pA13 ASN 57 HB3 -0.17 -0.06 -0.15 -0.04 2.79 2.37 1x2pA13 ASN 57 HD21 -0.18 -0.02 -0.18 -0.04 7.03 6.61 1x2pA13 ASN 57 HD22 -0.11 0.00 -0.01 -0.04 7.74 7.57 1x2pA13 HIS 58 H -0.06 0.04 -0.02 -0.55 8.41 7.82 1x2pA13 HIS 58 HA -0.01 0.17 0.41 -0.75 4.63 4.45 1x2pA13 HIS 58 HB2 -0.06 -0.05 0.06 -0.04 3.26 3.17 1x2pA13 HIS 58 HB3 0.20 0.01 -0.09 -0.04 3.20 3.29 1x2pA13 HIS 58 HD2 0.00 -0.04 -0.06 -0.04 6.97 6.83 1x2pA13 HIS 58 HE1 0.13 0.19 -0.21 -0.04 7.75 7.81 1x2pA13 VAL 59 H -0.11 -0.08 -0.16 -0.55 8.24 7.34 1x2pA13 VAL 59 HA -0.00 0.25 0.84 -0.75 4.13 4.46 1x2pA13 VAL 59 HB 0.11 -0.02 -0.16 -0.04 2.12 2.02 1x2pA13 VAL 59 HG13 -0.41 -0.02 -0.30 -0.04 0.97 0.19 1x2pA13 VAL 59 HG23 -0.19 -0.00 -0.10 -0.04 0.95 0.62 1x2pA13 GLY 60 H 0.21 0.31 0.15 -0.55 8.43 8.56 1x2pA13 GLY 60 HA2 0.07 -0.00 0.27 -0.51 4.01 3.84 1x2pA13 GLY 60 HA3 0.49 -0.07 0.31 -0.51 4.01 4.23 1x2pA13 LYS 61 H 0.29 0.02 0.11 -0.55 8.42 8.29 1x2pA13 LYS 61 HA 0.14 -0.07 0.35 -0.75 4.32 3.98 1x2pA13 LYS 61 HB2 -0.02 0.04 -0.16 -0.04 1.87 1.69 1x2pA13 LYS 61 HB3 0.00 0.20 0.12 -0.04 1.79 2.08 1x2pA13 LYS 61 HG2 -0.04 0.00 0.05 -0.04 1.46 1.44 1x2pA13 LYS 61 HG3 0.05 -0.04 0.01 -0.04 1.46 1.43 1x2pA13 LYS 61 HD2 0.06 -0.06 0.00 -0.04 1.69 1.65 1x2pA13 LYS 61 HD3 -0.13 -0.02 -0.16 -0.04 1.68 1.33 1x2pA13 LYS 61 HE2 -0.10 0.03 0.05 -0.04 2.99 2.94 1x2pA13 LYS 61 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.90 1x2pA13 HIS 62 H 0.10 -0.02 -0.05 -0.55 8.41 7.89 1x2pA13 HIS 62 HA 0.01 -0.05 0.29 -0.75 4.63 4.12 1x2pA13 HIS 62 HB2 0.01 -0.04 -0.41 -0.04 3.26 2.79 1x2pA13 HIS 62 HB3 -0.00 0.08 0.25 -0.04 3.20 3.49 1x2pA13 HIS 62 HD2 -0.00 0.02 -0.10 -0.04 6.97 6.83 1x2pA13 HIS 62 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 1x2pA13 SER 63 H -0.07 0.00 -0.06 -0.55 8.46 7.78 1x2pA13 SER 63 HA 0.00 0.20 0.36 -0.75 4.49 4.29 1x2pA13 SER 63 HB2 -0.08 -0.02 0.14 -0.04 3.95 3.96 1x2pA13 SER 63 HB3 -0.05 0.06 -0.02 -0.04 3.93 3.88 1x2pA13 GLY 64 H 0.03 0.32 0.26 -0.55 8.43 8.49 1x2pA13 GLY 64 HA2 0.03 0.08 0.47 -0.51 4.01 4.08 1x2pA13 GLY 64 HA3 0.03 0.01 0.32 -0.51 4.01 3.87 1x2pA13 PRO 65 HA -0.01 0.12 0.49 -0.51 4.44 4.54 1x2pA13 PRO 65 HB2 -0.01 -0.02 0.20 -0.04 2.28 2.41 1x2pA13 PRO 65 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1x2pA13 PRO 65 HG2 -0.00 -0.02 0.12 -0.04 2.03 2.08 1x2pA13 PRO 65 HG3 -0.02 0.02 0.11 -0.04 2.03 2.10 1x2pA13 PRO 65 HD2 0.01 0.02 0.14 -0.04 3.68 3.81 1x2pA13 PRO 65 HD3 -0.01 0.41 0.39 -0.04 3.65 4.40 1x2pA13 SER 66 H 0.00 0.64 0.27 -0.55 8.46 8.83 1x2pA13 SER 66 HA 0.00 0.11 0.80 -0.75 4.49 4.65 1x2pA13 SER 66 HB2 0.01 0.04 -0.07 -0.04 3.95 3.89 1x2pA13 SER 66 HB3 0.00 -0.09 0.05 -0.04 3.93 3.86 1x2pA13 SER 67 H 0.00 0.05 0.08 -0.55 8.46 8.04 1x2pA13 SER 67 HA 0.00 -0.02 0.39 -0.75 4.49 4.10 1x2pA13 SER 67 HB2 0.01 0.28 0.04 -0.04 3.95 4.23 1x2pA13 SER 67 HB3 0.01 -0.03 0.06 -0.04 3.93 3.92 1x2pA13 GLY 68 H 0.01 0.22 0.04 -0.55 8.43 8.15 1x2pA13 GLY 68 HA2 0.01 0.08 0.14 -0.51 4.01 3.72 1x2pA13 GLY 68 HA3 0.00 0.25 0.49 -0.51 4.01 4.24