============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 10 1.000 -4.344 -0.982 6.149 -99.200 -91.000 TYR 14 0.840 4.971 8.051 11.948 -99.200 -91.000 PHE 16 1.000 9.093 1.779 3.426 -99.200 -91.000 TYR 25 0.840 9.016 8.276 -1.803 -99.200 -91.000 PHE 26 1.000 4.489 4.254 2.368 -99.200 -91.000 TYR 33 0.840 -8.023 2.454 -2.544 -99.200 -91.000 TRP 42 1.040 8.422 -6.845 3.270 -99.200 -91.000 TRP6 42 1.020 8.661 -4.518 2.959 -99.200 -91.000 TRP 43 1.040 -0.084 -6.022 5.107 -99.200 -91.000 TRP6 43 1.020 -0.970 -4.444 6.619 -99.200 -91.000 TYR 58 0.840 7.919 3.729 7.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2kA8 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.61 1x2kA8 GLY 1 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 1x2kA8 SER 2 H -0.00 0.06 0.07 -0.55 8.46 8.04 1x2kA8 SER 2 HA -0.00 0.02 0.44 -0.75 4.49 4.19 1x2kA8 SER 2 HB2 -0.00 0.03 0.01 -0.04 3.95 3.94 1x2kA8 SER 2 HB3 -0.00 -0.00 0.12 -0.04 3.93 4.00 1x2kA8 SER 3 H -0.00 0.16 0.26 -0.55 8.46 8.33 1x2kA8 SER 3 HA -0.00 0.17 0.91 -0.75 4.49 4.81 1x2kA8 SER 3 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 1x2kA8 SER 3 HB3 -0.00 -0.09 -0.00 -0.04 3.93 3.79 1x2kA8 GLY 4 H -0.00 0.16 -0.01 -0.55 8.43 8.03 1x2kA8 GLY 4 HA2 -0.00 0.12 0.55 -0.51 4.01 4.17 1x2kA8 GLY 4 HA3 -0.00 0.06 0.29 -0.51 4.01 3.85 1x2kA8 SER 5 H 0.00 0.14 0.02 -0.55 8.46 8.08 1x2kA8 SER 5 HA 0.00 0.02 0.39 -0.75 4.49 4.15 1x2kA8 SER 5 HB2 0.00 -0.00 0.17 -0.04 3.95 4.08 1x2kA8 SER 5 HB3 0.01 0.03 0.01 -0.04 3.93 3.95 1x2kA8 SER 6 H 0.01 0.18 0.32 -0.55 8.46 8.42 1x2kA8 SER 6 HA 0.01 0.13 0.95 -0.75 4.49 4.83 1x2kA8 SER 6 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 1x2kA8 SER 6 HB3 -0.00 0.04 -0.01 -0.04 3.93 3.92 1x2kA8 GLY 7 H 0.04 0.25 0.09 -0.55 8.43 8.25 1x2kA8 GLY 7 HA2 0.05 0.13 0.70 -0.51 4.01 4.39 1x2kA8 GLY 7 HA3 0.16 0.01 0.19 -0.51 4.01 3.86 1x2kA8 LYS 8 H 0.02 0.47 0.16 -0.55 8.42 8.52 1x2kA8 LYS 8 HA -0.07 0.08 0.72 -0.75 4.32 4.29 1x2kA8 LYS 8 HB2 0.14 0.23 0.18 -0.04 1.87 2.38 1x2kA8 LYS 8 HB3 0.02 -0.02 0.00 -0.04 1.79 1.75 1x2kA8 LYS 8 HG2 -0.07 -0.03 0.03 -0.04 1.46 1.34 1x2kA8 LYS 8 HG3 -0.02 -0.04 -0.04 -0.04 1.46 1.32 1x2kA8 LYS 8 HD2 -0.04 0.04 -0.03 -0.04 1.69 1.63 1x2kA8 LYS 8 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.68 1x2kA8 LYS 8 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1x2kA8 LYS 8 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 1x2kA8 VAL 9 H -0.22 0.15 0.21 -0.55 8.24 7.83 1x2kA8 VAL 9 HA -0.28 0.38 1.12 -0.75 4.13 4.60 1x2kA8 VAL 9 HB -0.23 -0.02 0.21 -0.04 2.12 2.04 1x2kA8 VAL 9 HG13 -0.21 0.01 -0.09 -0.04 0.97 0.63 1x2kA8 VAL 9 HG23 -0.43 0.00 -0.08 -0.04 0.95 0.41 1x2kA8 PHE 10 H 0.09 0.67 0.28 -0.55 8.34 8.82 1x2kA8 PHE 10 HA -0.06 0.20 0.95 -0.75 4.62 4.96 1x2kA8 PHE 10 HB2 -0.04 -0.03 -0.12 -0.04 3.15 2.92 1x2kA8 PHE 10 HB3 0.02 -0.01 -0.19 -0.04 3.06 2.84 1x2kA8 PHE 10 HD2 0.02 -0.03 -0.47 -0.04 7.28 6.75 1x2kA8 PHE 10 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 1x2kA8 PHE 10 HZ -0.30 0.04 -0.07 -0.04 7.32 6.95 1x2kA8 ARG 11 H 0.04 0.34 0.21 -0.55 8.46 8.49 1x2kA8 ARG 11 HA -0.01 0.35 0.91 -0.75 4.34 4.83 1x2kA8 ARG 11 HB2 -0.04 -0.01 -0.07 -0.04 1.90 1.73 1x2kA8 ARG 11 HB3 -0.03 0.04 0.02 -0.04 1.80 1.79 1x2kA8 ARG 11 HG2 -0.02 0.02 -0.25 -0.04 1.67 1.38 1x2kA8 ARG 11 HG3 -0.02 -0.02 -0.23 -0.04 1.67 1.36 1x2kA8 ARG 11 HD2 -0.04 -0.01 -0.09 -0.04 3.22 3.05 1x2kA8 ARG 11 HD3 -0.04 0.03 -0.10 -0.04 3.22 3.07 1x2kA8 ALA 12 H 0.00 0.37 0.17 -0.55 8.40 8.40 1x2kA8 ALA 12 HA 0.12 0.09 0.41 -0.75 4.34 4.21 1x2kA8 ALA 12 HB3 0.25 0.05 -0.05 -0.04 1.41 1.63 1x2kA8 LEU 13 H 0.05 0.59 0.28 -0.55 8.37 8.75 1x2kA8 LEU 13 HA -0.33 -0.02 0.37 -0.75 4.35 3.61 1x2kA8 LEU 13 HB2 -0.18 0.10 0.18 -0.04 1.64 1.70 1x2kA8 LEU 13 HB3 -1.02 -0.08 0.10 -0.04 1.64 0.60 1x2kA8 LEU 13 HG -0.02 0.07 0.21 -0.04 1.64 1.86 1x2kA8 LEU 13 HD13 0.09 0.02 -0.08 -0.04 0.93 0.91 1x2kA8 LEU 13 HD23 -0.10 -0.04 0.01 -0.04 0.89 0.72 1x2kA8 TYR 14 H 0.26 0.17 -0.38 -0.55 8.29 7.79 1x2kA8 TYR 14 HA 0.14 0.04 0.52 -0.75 4.56 4.50 1x2kA8 TYR 14 HB2 0.27 0.05 -0.14 -0.04 3.06 3.20 1x2kA8 TYR 14 HB3 0.13 -0.03 0.11 -0.04 2.98 3.14 1x2kA8 TYR 14 HD2 0.01 -0.03 -0.03 -0.04 7.15 7.06 1x2kA8 TYR 14 HE2 -0.03 0.02 -0.00 -0.04 6.85 6.80 1x2kA8 THR 15 H 0.22 0.09 0.12 -0.55 8.28 8.17 1x2kA8 THR 15 HA -0.03 0.05 0.38 -0.75 4.39 4.04 1x2kA8 THR 15 HB 0.07 0.00 0.15 -0.04 4.32 4.49 1x2kA8 THR 15 HG23 -0.10 0.07 -0.02 -0.04 1.22 1.13 1x2kA8 PHE 16 H -0.56 0.40 0.31 -0.55 8.34 7.94 1x2kA8 PHE 16 HA -0.83 0.16 0.86 -0.75 4.62 4.05 1x2kA8 PHE 16 HB2 -1.24 0.03 0.05 -0.04 3.15 1.95 1x2kA8 PHE 16 HB3 -2.05 -0.03 0.16 -0.04 3.06 1.10 1x2kA8 PHE 16 HD2 -0.81 0.13 0.08 -0.04 7.28 6.63 1x2kA8 PHE 16 HE2 0.10 0.01 -0.00 -0.04 7.38 7.45 1x2kA8 PHE 16 HZ 0.39 -0.08 -0.03 -0.04 7.32 7.56 1x2kA8 GLU 17 H -1.38 0.14 0.08 -0.55 8.60 6.89 1x2kA8 GLU 17 HA -0.40 0.24 0.89 -0.75 4.29 4.27 1x2kA8 GLU 17 HB2 -0.29 -0.04 0.12 -0.04 2.09 1.83 1x2kA8 GLU 17 HB3 -0.22 0.03 -0.03 -0.04 1.99 1.73 1x2kA8 GLU 17 HG2 -0.08 0.04 -0.09 -0.04 2.34 2.17 1x2kA8 GLU 17 HG3 -0.16 -0.01 -0.56 -0.04 2.34 1.56 1x2kA8 PRO 18 HA -0.09 -0.04 0.45 -0.51 4.44 4.25 1x2kA8 PRO 18 HB2 0.03 0.19 -0.11 -0.04 2.28 2.36 1x2kA8 PRO 18 HB3 0.24 0.02 -0.14 -0.04 2.02 2.10 1x2kA8 PRO 18 HG2 -0.03 0.06 -0.02 -0.04 2.03 2.00 1x2kA8 PRO 18 HG3 0.13 -0.02 -0.43 -0.04 2.03 1.68 1x2kA8 PRO 18 HD2 -0.10 0.14 0.13 -0.04 3.68 3.81 1x2kA8 PRO 18 HD3 -0.38 0.13 -0.11 -0.04 3.65 3.25 1x2kA8 ARG 19 H 0.04 0.13 0.26 -0.55 8.46 8.33 1x2kA8 ARG 19 HA -0.04 0.13 0.44 -0.75 4.34 4.12 1x2kA8 ARG 19 HB2 0.08 -0.06 0.15 -0.04 1.90 2.03 1x2kA8 ARG 19 HB3 0.02 0.00 0.03 -0.04 1.80 1.81 1x2kA8 ARG 19 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 1x2kA8 ARG 19 HG3 -0.02 0.03 0.02 -0.04 1.67 1.66 1x2kA8 ARG 19 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 1x2kA8 ARG 19 HD3 -0.07 0.22 0.10 -0.04 3.22 3.43 1x2kA8 THR 20 H -0.00 -0.02 -0.09 -0.55 8.28 7.62 1x2kA8 THR 20 HA -0.04 0.29 0.87 -0.75 4.39 4.76 1x2kA8 THR 20 HB -0.09 0.02 0.09 -0.04 4.32 4.30 1x2kA8 THR 20 HG23 -0.05 0.02 -0.09 -0.04 1.22 1.06 1x2kA8 PRO 21 HA -0.02 0.17 0.39 -0.51 4.44 4.47 1x2kA8 PRO 21 HB2 -0.02 0.05 0.07 -0.04 2.28 2.33 1x2kA8 PRO 21 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 1x2kA8 PRO 21 HG2 -0.04 0.02 0.02 -0.04 2.03 1.99 1x2kA8 PRO 21 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 1x2kA8 PRO 21 HD2 -0.05 0.04 0.23 -0.04 3.68 3.86 1x2kA8 PRO 21 HD3 -0.03 0.24 0.22 -0.04 3.65 4.03 1x2kA8 ASP 22 H -0.08 -0.04 -0.57 -0.55 8.40 7.16 1x2kA8 ASP 22 HA -0.04 0.22 0.72 -0.75 4.63 4.77 1x2kA8 ASP 22 HB2 -0.15 -0.06 0.02 -0.04 2.71 2.49 1x2kA8 ASP 22 HB3 -0.12 -0.02 0.08 -0.04 2.70 2.60 1x2kA8 GLU 23 H -0.06 0.28 -0.26 -0.55 8.60 8.01 1x2kA8 GLU 23 HA -0.02 -0.04 0.83 -0.75 4.29 4.30 1x2kA8 GLU 23 HB2 0.05 0.11 0.09 -0.04 2.09 2.30 1x2kA8 GLU 23 HB3 0.32 0.10 0.12 -0.04 1.99 2.49 1x2kA8 GLU 23 HG2 -0.37 0.05 -0.06 -0.04 2.34 1.93 1x2kA8 GLU 23 HG3 -0.56 -0.08 -0.09 -0.04 2.34 1.57 1x2kA8 LEU 24 H 0.30 0.71 0.25 -0.55 8.37 9.08 1x2kA8 LEU 24 HA 0.19 0.18 0.89 -0.75 4.35 4.86 1x2kA8 LEU 24 HB2 0.17 -0.07 -0.19 -0.04 1.64 1.51 1x2kA8 LEU 24 HB3 0.31 0.04 -0.11 -0.04 1.64 1.83 1x2kA8 LEU 24 HG 0.34 0.08 -0.38 -0.04 1.64 1.64 1x2kA8 LEU 24 HD13 0.15 -0.03 -0.05 -0.04 0.93 0.97 1x2kA8 LEU 24 HD23 0.12 -0.03 -0.15 -0.04 0.89 0.79 1x2kA8 TYR 25 H 0.28 0.18 0.11 -0.55 8.29 8.31 1x2kA8 TYR 25 HA -0.05 0.13 0.80 -0.75 4.56 4.69 1x2kA8 TYR 25 HB2 -0.07 0.05 0.04 -0.04 3.06 3.03 1x2kA8 TYR 25 HB3 0.02 -0.02 0.14 -0.04 2.98 3.08 1x2kA8 TYR 25 HD2 -0.09 0.00 -0.00 -0.04 7.15 7.02 1x2kA8 TYR 25 HE2 -0.05 -0.02 -0.06 -0.04 6.85 6.68 1x2kA8 PHE 26 H -0.89 0.26 0.23 -0.55 8.34 7.39 1x2kA8 PHE 26 HA -0.28 0.15 0.76 -0.75 4.62 4.50 1x2kA8 PHE 26 HB2 -0.04 0.08 0.00 -0.04 3.15 3.15 1x2kA8 PHE 26 HB3 -0.01 0.01 -0.16 -0.04 3.06 2.86 1x2kA8 PHE 26 HD2 0.06 0.04 -0.40 -0.04 7.28 6.94 1x2kA8 PHE 26 HE2 0.08 0.05 -0.02 -0.04 7.38 7.44 1x2kA8 PHE 26 HZ -0.31 -0.03 0.03 -0.04 7.32 6.97 1x2kA8 GLU 27 H 0.03 0.16 0.10 -0.55 8.60 8.35 1x2kA8 GLU 27 HA -0.11 0.11 0.92 -0.75 4.29 4.46 1x2kA8 GLU 27 HB2 0.03 0.10 -0.02 -0.04 2.09 2.16 1x2kA8 GLU 27 HB3 0.02 -0.03 0.11 -0.04 1.99 2.05 1x2kA8 GLU 27 HG2 0.06 0.03 -0.03 -0.04 2.34 2.36 1x2kA8 GLU 27 HG3 -0.16 0.04 -0.21 -0.04 2.34 1.97 1x2kA8 GLU 28 H 0.06 0.05 0.09 -0.55 8.60 8.26 1x2kA8 GLU 28 HA 0.11 0.10 0.06 -0.75 4.29 3.81 1x2kA8 GLU 28 HB2 0.12 -0.21 0.15 -0.04 2.09 2.12 1x2kA8 GLU 28 HB3 0.07 -0.00 0.08 -0.04 1.99 2.09 1x2kA8 GLU 28 HG2 0.00 0.07 -0.19 -0.04 2.34 2.18 1x2kA8 GLU 28 HG3 -0.00 0.26 -0.00 -0.04 2.34 2.55 1x2kA8 GLY 29 H 0.01 0.70 0.17 -0.55 8.43 8.77 1x2kA8 GLY 29 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.76 1x2kA8 GLY 29 HA3 0.01 0.02 0.38 -0.51 4.01 3.92 1x2kA8 ASP 30 H 0.04 0.02 0.07 -0.55 8.40 7.99 1x2kA8 ASP 30 HA 0.03 0.16 0.92 -0.75 4.63 4.99 1x2kA8 ASP 30 HB2 0.12 0.16 0.04 -0.04 2.71 2.98 1x2kA8 ASP 30 HB3 0.06 0.02 -0.06 -0.04 2.70 2.68 1x2kA8 ILE 31 H 0.02 0.14 0.12 -0.55 8.25 7.98 1x2kA8 ILE 31 HA -0.03 0.09 0.50 -0.75 4.18 3.98 1x2kA8 ILE 31 HB 0.04 0.00 0.08 -0.04 1.89 1.97 1x2kA8 ILE 31 HG12 0.01 -0.02 0.06 -0.04 1.49 1.49 1x2kA8 ILE 31 HG13 0.00 0.02 0.01 -0.04 1.21 1.20 1x2kA8 ILE 31 HG23 -0.07 0.00 -0.08 -0.04 0.93 0.75 1x2kA8 ILE 31 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.71 1x2kA8 ILE 32 H -0.05 0.40 0.36 -0.55 8.25 8.41 1x2kA8 ILE 32 HA 0.06 0.18 0.80 -0.75 4.18 4.46 1x2kA8 ILE 32 HB -0.02 -0.03 -0.08 -0.04 1.89 1.72 1x2kA8 ILE 32 HG12 -0.18 -0.06 -0.26 -0.04 1.49 0.95 1x2kA8 ILE 32 HG13 -0.10 0.07 -0.88 -0.04 1.21 0.26 1x2kA8 ILE 32 HG23 -0.04 -0.03 -0.33 -0.04 0.93 0.49 1x2kA8 ILE 32 HD13 -0.53 -0.04 -0.28 -0.04 0.88 -0.01 1x2kA8 TYR 33 H 0.18 0.36 0.10 -0.55 8.29 8.38 1x2kA8 TYR 33 HA 0.04 0.35 1.07 -0.75 4.56 5.27 1x2kA8 TYR 33 HB2 0.01 0.18 0.30 -0.04 3.06 3.51 1x2kA8 TYR 33 HB3 0.00 -0.05 0.05 -0.04 2.98 2.94 1x2kA8 TYR 33 HD2 0.00 0.02 -0.10 -0.04 7.15 7.03 1x2kA8 TYR 33 HE2 -0.00 0.00 -0.08 -0.04 6.85 6.73 1x2kA8 ILE 34 H 0.08 0.73 0.19 -0.55 8.25 8.69 1x2kA8 ILE 34 HA -0.06 0.18 0.92 -0.75 4.18 4.47 1x2kA8 ILE 34 HB -0.25 -0.02 0.01 -0.04 1.89 1.60 1x2kA8 ILE 34 HG12 -0.05 -0.05 -0.41 -0.04 1.49 0.94 1x2kA8 ILE 34 HG13 -0.83 0.02 -0.24 -0.04 1.21 0.11 1x2kA8 ILE 34 HG23 -0.72 0.00 -0.25 -0.04 0.93 -0.08 1x2kA8 ILE 34 HD13 -0.02 0.01 -0.36 -0.04 0.88 0.48 1x2kA8 THR 35 H -0.03 0.31 0.28 -0.55 8.28 8.28 1x2kA8 THR 35 HA -0.04 0.14 0.97 -0.75 4.39 4.71 1x2kA8 THR 35 HB -0.00 0.09 0.16 -0.04 4.32 4.53 1x2kA8 THR 35 HG23 0.06 -0.00 -0.05 -0.04 1.22 1.19 1x2kA8 ASP 36 H -0.06 0.24 0.26 -0.55 8.40 8.30 1x2kA8 ASP 36 HA -0.05 0.18 0.92 -0.75 4.63 4.92 1x2kA8 ASP 36 HB2 -0.00 0.05 0.12 -0.04 2.71 2.83 1x2kA8 ASP 36 HB3 0.02 -0.03 0.27 -0.04 2.70 2.91 1x2kA8 MET 37 H -0.09 0.27 0.04 -0.55 8.47 8.14 1x2kA8 MET 37 HA -0.20 0.20 0.80 -0.75 4.52 4.57 1x2kA8 MET 37 HB2 -0.18 0.04 0.02 -0.04 2.15 1.98 1x2kA8 MET 37 HB3 -0.15 0.02 0.06 -0.04 2.03 1.91 1x2kA8 MET 37 HG2 -1.87 0.02 -0.15 -0.04 2.63 0.59 1x2kA8 MET 37 HG3 -0.67 -0.06 -0.61 -0.04 2.56 1.18 1x2kA8 MET 37 HE3 -0.62 0.02 -0.12 -0.04 2.10 1.34 1x2kA8 SER 38 H 0.08 0.11 -0.22 -0.55 8.46 7.89 1x2kA8 SER 38 HA 0.07 0.10 0.43 -0.75 4.49 4.34 1x2kA8 SER 38 HB2 0.05 -0.01 0.08 -0.04 3.95 4.04 1x2kA8 SER 38 HB3 0.10 -0.00 0.09 -0.04 3.93 4.07 1x2kA8 ASP 39 H 0.23 0.17 -0.08 -0.55 8.40 8.17 1x2kA8 ASP 39 HA 0.13 0.17 0.95 -0.75 4.63 5.11 1x2kA8 ASP 39 HB2 0.23 0.29 0.24 -0.04 2.71 3.43 1x2kA8 ASP 39 HB3 0.15 -0.18 0.07 -0.04 2.70 2.70 1x2kA8 THR 40 H 0.11 0.24 0.06 -0.55 8.28 8.13 1x2kA8 THR 40 HA 0.30 0.10 0.24 -0.75 4.39 4.27 1x2kA8 THR 40 HB -0.03 -0.04 0.03 -0.04 4.32 4.23 1x2kA8 THR 40 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.14 1x2kA8 ASN 41 H -0.10 0.01 -0.32 -0.55 8.53 7.58 1x2kA8 ASN 41 HA -0.44 0.08 0.46 -0.75 4.76 4.10 1x2kA8 ASN 41 HB2 -0.12 -0.02 0.02 -0.04 2.88 2.72 1x2kA8 ASN 41 HB3 -0.40 0.01 0.01 -0.04 2.79 2.38 1x2kA8 ASN 41 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.97 1x2kA8 ASN 41 HD22 -0.04 0.05 0.01 -0.04 7.74 7.72 1x2kA8 TRP 42 H 0.03 0.04 -0.24 -0.55 7.97 7.25 1x2kA8 TRP 42 HA -0.13 0.16 0.95 -0.75 4.62 4.84 1x2kA8 TRP 42 HB2 0.00 -0.07 0.08 -0.04 3.23 3.20 1x2kA8 TRP 42 HB3 0.02 0.03 -0.04 -0.04 3.23 3.20 1x2kA8 TRP 42 HD1 -0.00 -0.02 -0.09 -0.04 7.22 7.07 1x2kA8 TRP 42 HE1 0.01 0.00 -0.06 -0.04 10.20 10.12 1x2kA8 TRP 42 HE3 -0.02 0.04 -0.19 -0.04 7.59 7.37 1x2kA8 TRP 42 HZ2 0.08 -0.00 -0.01 -0.04 7.44 7.46 1x2kA8 TRP 42 HZ3 -0.03 0.03 -0.25 -0.04 7.13 6.83 1x2kA8 TRP 42 HH2 0.29 -0.02 -0.01 -0.04 7.19 7.41 1x2kA8 TRP 43 H 0.25 0.51 0.27 -0.55 7.97 8.45 1x2kA8 TRP 43 HA 0.04 0.17 0.91 -0.75 4.62 4.98 1x2kA8 TRP 43 HB2 -0.09 0.08 0.04 -0.04 3.23 3.21 1x2kA8 TRP 43 HB3 -0.12 -0.03 -0.01 -0.04 3.23 3.03 1x2kA8 TRP 43 HD1 -0.01 0.09 -0.24 -0.04 7.22 7.02 1x2kA8 TRP 43 HE1 -0.05 -0.07 -0.23 -0.04 10.20 9.81 1x2kA8 TRP 43 HE3 -0.53 -0.05 -0.20 -0.04 7.59 6.78 1x2kA8 TRP 43 HZ2 -0.04 -0.02 -0.03 -0.04 7.44 7.31 1x2kA8 TRP 43 HZ3 -0.68 -0.03 -0.18 -0.04 7.13 6.20 1x2kA8 TRP 43 HH2 0.04 -0.01 -0.02 -0.04 7.19 7.15 1x2kA8 LYS 44 H 0.15 0.49 0.26 -0.55 8.42 8.77 1x2kA8 LYS 44 HA 0.12 0.31 1.02 -0.75 4.32 5.02 1x2kA8 LYS 44 HB2 0.09 -0.04 -0.01 -0.04 1.87 1.87 1x2kA8 LYS 44 HB3 0.05 -0.10 0.22 -0.04 1.79 1.91 1x2kA8 LYS 44 HG2 0.04 0.00 -0.12 -0.04 1.46 1.35 1x2kA8 LYS 44 HG3 0.06 0.08 -0.12 -0.04 1.46 1.44 1x2kA8 LYS 44 HD2 0.04 -0.06 -0.02 -0.04 1.69 1.60 1x2kA8 LYS 44 HD3 0.02 0.03 -0.07 -0.04 1.68 1.63 1x2kA8 LYS 44 HE2 0.01 0.04 -0.07 -0.04 2.99 2.93 1x2kA8 LYS 44 HE3 0.05 -0.00 -0.13 -0.04 2.99 2.87 1x2kA8 GLY 45 H 0.09 0.50 0.24 -0.55 8.43 8.71 1x2kA8 GLY 45 HA2 0.05 0.10 0.94 -0.51 4.01 4.59 1x2kA8 GLY 45 HA3 0.05 0.02 0.31 -0.51 4.01 3.88 1x2kA8 THR 46 H 0.11 0.39 0.35 -0.55 8.28 8.58 1x2kA8 THR 46 HA 0.07 0.21 1.07 -0.75 4.39 4.99 1x2kA8 THR 46 HB 0.02 -0.07 0.14 -0.04 4.32 4.37 1x2kA8 THR 46 HG23 0.02 -0.05 -0.18 -0.04 1.22 0.97 1x2kA8 SER 47 H 0.08 0.17 0.05 -0.55 8.46 8.22 1x2kA8 SER 47 HA 0.10 0.24 1.04 -0.75 4.49 5.11 1x2kA8 SER 47 HB2 0.02 -0.04 -0.05 -0.04 3.95 3.84 1x2kA8 SER 47 HB3 0.10 -0.11 0.13 -0.04 3.93 4.01 1x2kA8 LYS 48 H 0.10 0.15 0.11 -0.55 8.42 8.23 1x2kA8 LYS 48 HA 0.07 0.17 0.87 -0.75 4.32 4.67 1x2kA8 LYS 48 HB2 0.10 0.01 0.09 -0.04 1.87 2.02 1x2kA8 LYS 48 HB3 0.11 0.03 0.21 -0.04 1.79 2.10 1x2kA8 LYS 48 HG2 0.09 0.01 0.00 -0.04 1.46 1.52 1x2kA8 LYS 48 HG3 0.07 0.03 -0.17 -0.04 1.46 1.35 1x2kA8 LYS 48 HD2 0.06 0.02 0.05 -0.04 1.69 1.77 1x2kA8 LYS 48 HD3 0.07 -0.01 0.01 -0.04 1.68 1.72 1x2kA8 LYS 48 HE2 0.06 -0.00 -0.00 -0.04 2.99 3.00 1x2kA8 LYS 48 HE3 0.05 0.01 -0.02 -0.04 2.99 2.98 1x2kA8 GLY 49 H 0.04 0.26 0.07 -0.55 8.43 8.26 1x2kA8 GLY 49 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 1x2kA8 GLY 49 HA3 0.03 0.02 0.34 -0.51 4.01 3.90 1x2kA8 ARG 50 H 0.05 -0.02 -0.64 -0.55 8.46 7.30 1x2kA8 ARG 50 HA 0.04 0.15 0.69 -0.75 4.34 4.46 1x2kA8 ARG 50 HB2 0.09 -0.09 -0.01 -0.04 1.90 1.85 1x2kA8 ARG 50 HB3 0.08 -0.05 0.04 -0.04 1.80 1.82 1x2kA8 ARG 50 HG2 0.05 -0.03 0.13 -0.04 1.67 1.78 1x2kA8 ARG 50 HG3 0.06 0.22 -0.31 -0.04 1.67 1.60 1x2kA8 ARG 50 HD2 0.12 -0.07 0.05 -0.04 3.22 3.27 1x2kA8 ARG 50 HD3 0.07 -0.01 0.04 -0.04 3.22 3.28 1x2kA8 THR 51 H 0.04 0.25 0.06 -0.55 8.28 8.09 1x2kA8 THR 51 HA 0.05 0.24 0.86 -0.75 4.39 4.80 1x2kA8 THR 51 HB 0.02 -0.00 0.10 -0.04 4.32 4.40 1x2kA8 THR 51 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.05 1x2kA8 GLY 52 H 0.08 0.37 0.19 -0.55 8.43 8.52 1x2kA8 GLY 52 HA2 0.03 0.16 0.67 -0.51 4.01 4.36 1x2kA8 GLY 52 HA3 0.06 0.10 0.07 -0.51 4.01 3.74 1x2kA8 LEU 53 H -0.01 0.66 0.47 -0.55 8.37 8.95 1x2kA8 LEU 53 HA 0.15 0.35 0.72 -0.75 4.35 4.81 1x2kA8 LEU 53 HB2 -0.33 -0.08 0.04 -0.04 1.64 1.23 1x2kA8 LEU 53 HB3 -0.16 -0.04 -0.02 -0.04 1.64 1.38 1x2kA8 LEU 53 HG -0.15 0.07 -0.01 -0.04 1.64 1.51 1x2kA8 LEU 53 HD13 -0.70 -0.02 -0.07 -0.04 0.93 0.10 1x2kA8 LEU 53 HD23 0.11 0.01 -0.17 -0.04 0.89 0.80 1x2kA8 ILE 54 H 0.35 0.71 0.38 -0.55 8.25 9.14 1x2kA8 ILE 54 HA 0.33 0.21 0.95 -0.75 4.18 4.92 1x2kA8 ILE 54 HB 0.14 -0.07 -0.10 -0.04 1.89 1.81 1x2kA8 ILE 54 HG12 0.18 0.06 -0.27 -0.04 1.49 1.42 1x2kA8 ILE 54 HG13 0.16 0.11 -0.38 -0.04 1.21 1.05 1x2kA8 ILE 54 HG23 -0.15 0.02 -0.17 -0.04 0.93 0.60 1x2kA8 ILE 54 HD13 -0.00 -0.04 -0.25 -0.04 0.88 0.55 1x2kA8 PRO 55 HA -0.71 0.21 0.61 -0.51 4.44 4.04 1x2kA8 PRO 55 HB2 -0.24 -0.12 0.13 -0.04 2.28 2.01 1x2kA8 PRO 55 HB3 -0.71 0.09 0.15 -0.04 2.02 1.51 1x2kA8 PRO 55 HG2 -0.35 -0.03 0.18 -0.04 2.03 1.79 1x2kA8 PRO 55 HG3 -3.10 0.06 0.11 -0.04 2.03 -0.94 1x2kA8 PRO 55 HD2 0.10 0.14 0.23 -0.04 3.68 4.10 1x2kA8 PRO 55 HD3 -0.40 0.17 0.18 -0.04 3.65 3.55 1x2kA8 SER 56 H -0.70 0.44 0.31 -0.55 8.46 7.96 1x2kA8 SER 56 HA -0.66 0.04 0.38 -0.75 4.49 3.50 1x2kA8 SER 56 HB2 -2.04 -0.05 0.13 -0.04 3.95 1.95 1x2kA8 SER 56 HB3 -2.02 0.08 0.12 -0.04 3.93 2.07 1x2kA8 ASN 57 H -0.32 -0.07 -0.53 -0.55 8.53 7.06 1x2kA8 ASN 57 HA -0.17 0.18 0.57 -0.75 4.76 4.58 1x2kA8 ASN 57 HB2 -0.16 -0.08 0.05 -0.04 2.88 2.64 1x2kA8 ASN 57 HB3 -0.18 0.03 -0.01 -0.04 2.79 2.59 1x2kA8 ASN 57 HD21 -0.37 -0.06 0.05 -0.04 7.03 6.61 1x2kA8 ASN 57 HD22 -0.27 0.01 -0.01 -0.04 7.74 7.43 1x2kA8 TYR 58 H 0.07 0.16 -0.19 -0.55 8.29 7.78 1x2kA8 TYR 58 HA 0.16 0.13 0.65 -0.75 4.56 4.75 1x2kA8 TYR 58 HB2 0.06 0.05 0.15 -0.04 3.06 3.28 1x2kA8 TYR 58 HB3 0.33 -0.03 -0.04 -0.04 2.98 3.20 1x2kA8 TYR 58 HD2 0.09 0.01 -0.09 -0.04 7.15 7.12 1x2kA8 TYR 58 HE2 0.17 0.06 -0.11 -0.04 6.85 6.92 1x2kA8 VAL 59 H 0.09 0.25 -0.00 -0.55 8.24 8.04 1x2kA8 VAL 59 HA 0.13 0.28 0.81 -0.75 4.13 4.59 1x2kA8 VAL 59 HB 0.18 -0.06 -0.23 -0.04 2.12 1.97 1x2kA8 VAL 59 HG13 -0.14 -0.01 -0.24 -0.04 0.97 0.54 1x2kA8 VAL 59 HG23 0.16 -0.02 -0.28 -0.04 0.95 0.78 1x2kA8 ALA 60 H 0.24 0.25 0.20 -0.55 8.40 8.54 1x2kA8 ALA 60 HA 0.43 0.12 0.64 -0.75 4.34 4.78 1x2kA8 ALA 60 HB3 0.09 0.03 -0.11 -0.04 1.41 1.39 1x2kA8 GLU 61 H 0.27 0.14 0.11 -0.55 8.60 8.56 1x2kA8 GLU 61 HA -1.36 -0.05 0.40 -0.75 4.29 2.53 1x2kA8 GLU 61 HB2 -0.05 -0.05 0.15 -0.04 2.09 2.10 1x2kA8 GLU 61 HB3 -0.11 0.03 0.13 -0.04 1.99 2.00 1x2kA8 GLU 61 HG2 -0.22 0.22 -0.03 -0.04 2.34 2.26 1x2kA8 GLU 61 HG3 -0.55 -0.11 0.07 -0.04 2.34 1.72 1x2kA8 GLN 62 H -0.52 0.21 0.39 -0.55 8.47 8.01 1x2kA8 GLN 62 HA -0.13 0.07 0.58 -0.75 4.36 4.13 1x2kA8 GLN 62 HB2 -0.22 0.17 0.24 -0.04 2.15 2.29 1x2kA8 GLN 62 HB3 -0.13 -0.11 0.20 -0.04 2.02 1.94 1x2kA8 GLN 62 HG2 -0.15 -0.07 0.19 -0.04 2.40 2.32 1x2kA8 GLN 62 HG3 -0.12 -0.05 -0.09 -0.04 2.39 2.10 1x2kA8 GLN 62 HE21 -0.07 0.00 -0.00 -0.04 6.97 6.86 1x2kA8 GLN 62 HE22 -0.05 0.01 -0.00 -0.04 7.69 7.60 1x2kA8 SER 63 H -0.09 0.02 0.15 -0.55 8.46 8.00 1x2kA8 SER 63 HA -0.07 0.17 0.44 -0.75 4.49 4.28 1x2kA8 SER 63 HB2 -0.06 -0.05 0.07 -0.04 3.95 3.88 1x2kA8 SER 63 HB3 -0.05 0.01 0.11 -0.04 3.93 3.96 1x2kA8 GLY 64 H -0.05 0.27 0.10 -0.55 8.43 8.20 1x2kA8 GLY 64 HA2 -0.06 0.14 0.60 -0.51 4.01 4.18 1x2kA8 GLY 64 HA3 -0.06 -0.06 0.04 -0.51 4.01 3.42 1x2kA8 PRO 65 HA -0.02 0.13 0.43 -0.51 4.44 4.47 1x2kA8 PRO 65 HB2 -0.02 0.06 -0.01 -0.04 2.28 2.27 1x2kA8 PRO 65 HB3 -0.02 0.06 0.09 -0.04 2.02 2.10 1x2kA8 PRO 65 HG2 -0.03 -0.10 0.15 -0.04 2.03 2.01 1x2kA8 PRO 65 HG3 -0.02 0.10 0.09 -0.04 2.03 2.16 1x2kA8 PRO 65 HD2 -0.04 0.01 0.22 -0.04 3.68 3.82 1x2kA8 PRO 65 HD3 -0.04 0.20 0.16 -0.04 3.65 3.93 1x2kA8 SER 66 H -0.03 -0.08 -0.03 -0.55 8.46 7.77 1x2kA8 SER 66 HA -0.02 0.28 0.92 -0.75 4.49 4.92 1x2kA8 SER 66 HB2 -0.02 0.00 -0.05 -0.04 3.95 3.84 1x2kA8 SER 66 HB3 -0.02 -0.09 0.07 -0.04 3.93 3.85 1x2kA8 SER 67 H -0.03 -0.15 0.06 -0.55 8.46 7.80 1x2kA8 SER 67 HA -0.03 0.29 0.91 -0.75 4.49 4.91 1x2kA8 SER 67 HB2 -0.02 -0.00 -0.07 -0.04 3.95 3.81 1x2kA8 SER 67 HB3 -0.03 -0.14 0.11 -0.04 3.93 3.83 1x2kA8 GLY 68 H -0.05 -0.04 0.06 -0.55 8.43 7.86 1x2kA8 GLY 68 HA2 -0.08 0.04 0.19 -0.51 4.01 3.65 1x2kA8 GLY 68 HA3 -0.08 0.25 0.20 -0.51 4.01 3.87