============================================================================= 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 -4.366 -0.976 6.432 -99.200 -91.000 TYR 14 0.840 5.138 7.895 12.012 -99.200 -91.000 PHE 16 1.000 9.367 1.807 3.776 -99.200 -91.000 TYR 25 0.840 8.910 8.304 -1.512 -99.200 -91.000 PHE 26 1.000 4.745 4.157 2.480 -99.200 -91.000 TYR 33 0.840 -8.033 2.353 -2.669 -99.200 -91.000 TRP 42 1.040 8.436 -6.943 3.449 -99.200 -91.000 TRP6 42 1.020 8.738 -4.612 3.244 -99.200 -91.000 TRP 43 1.040 -0.233 -5.948 5.120 -99.200 -91.000 TRP6 43 1.020 -1.161 -4.346 6.582 -99.200 -91.000 TYR 58 0.840 8.013 3.656 8.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2kA16 GLY 1 HA2 -0.01 -0.10 0.17 -0.51 4.01 3.57 1x2kA16 GLY 1 HA3 -0.01 -0.01 0.07 -0.51 4.01 3.55 1x2kA16 SER 2 H -0.01 0.07 0.01 -0.55 8.46 7.99 1x2kA16 SER 2 HA -0.01 -0.02 0.33 -0.75 4.49 4.05 1x2kA16 SER 2 HB2 -0.00 0.09 -0.04 -0.04 3.95 3.96 1x2kA16 SER 2 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.96 1x2kA16 SER 3 H -0.00 0.05 0.22 -0.55 8.46 8.19 1x2kA16 SER 3 HA -0.01 0.00 0.38 -0.75 4.49 4.11 1x2kA16 SER 3 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.91 1x2kA16 SER 3 HB3 -0.00 0.05 0.15 -0.04 3.93 4.09 1x2kA16 GLY 4 H -0.00 0.07 0.16 -0.55 8.43 8.11 1x2kA16 GLY 4 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 1x2kA16 GLY 4 HA3 -0.00 0.02 0.38 -0.51 4.01 3.90 1x2kA16 SER 5 H -0.00 0.06 0.03 -0.55 8.46 8.00 1x2kA16 SER 5 HA -0.00 0.13 0.70 -0.75 4.49 4.57 1x2kA16 SER 5 HB2 -0.01 0.18 -0.03 -0.04 3.95 4.05 1x2kA16 SER 5 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.85 1x2kA16 SER 6 H 0.00 0.16 0.15 -0.55 8.46 8.22 1x2kA16 SER 6 HA 0.02 0.07 0.57 -0.75 4.49 4.40 1x2kA16 SER 6 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 1x2kA16 SER 6 HB3 -0.00 -0.01 0.17 -0.04 3.93 4.05 1x2kA16 GLY 7 H 0.05 0.21 0.15 -0.55 8.43 8.30 1x2kA16 GLY 7 HA2 0.05 0.14 0.75 -0.51 4.01 4.43 1x2kA16 GLY 7 HA3 0.17 0.02 0.18 -0.51 4.01 3.87 1x2kA16 LYS 8 H 0.00 0.49 0.16 -0.55 8.42 8.52 1x2kA16 LYS 8 HA -0.05 0.10 0.65 -0.75 4.32 4.27 1x2kA16 LYS 8 HB2 0.06 0.21 0.17 -0.04 1.87 2.27 1x2kA16 LYS 8 HB3 0.14 -0.03 -0.01 -0.04 1.79 1.85 1x2kA16 LYS 8 HG2 -0.04 0.00 0.04 -0.04 1.46 1.42 1x2kA16 LYS 8 HG3 -0.02 -0.03 -0.04 -0.04 1.46 1.33 1x2kA16 LYS 8 HD2 0.14 -0.02 -0.04 -0.04 1.69 1.73 1x2kA16 LYS 8 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.61 1x2kA16 LYS 8 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.86 1x2kA16 LYS 8 HE3 -0.14 0.04 -0.06 -0.04 2.99 2.78 1x2kA16 VAL 9 H -0.17 0.16 0.20 -0.55 8.24 7.88 1x2kA16 VAL 9 HA -0.23 0.43 1.15 -0.75 4.13 4.73 1x2kA16 VAL 9 HB -0.21 -0.03 0.19 -0.04 2.12 2.03 1x2kA16 VAL 9 HG13 -0.19 -0.00 -0.06 -0.04 0.97 0.67 1x2kA16 VAL 9 HG23 -0.43 0.00 -0.13 -0.04 0.95 0.35 1x2kA16 PHE 10 H 0.10 0.67 0.28 -0.55 8.34 8.84 1x2kA16 PHE 10 HA -0.05 0.16 1.02 -0.75 4.62 5.00 1x2kA16 PHE 10 HB2 -0.02 -0.03 -0.10 -0.04 3.15 2.96 1x2kA16 PHE 10 HB3 0.04 0.01 -0.16 -0.04 3.06 2.91 1x2kA16 PHE 10 HD2 0.03 -0.03 -0.48 -0.04 7.28 6.76 1x2kA16 PHE 10 HE2 0.03 -0.01 -0.12 -0.04 7.38 7.24 1x2kA16 PHE 10 HZ -0.18 0.02 -0.08 -0.04 7.32 7.04 1x2kA16 ARG 11 H 0.02 0.35 0.26 -0.55 8.46 8.53 1x2kA16 ARG 11 HA 0.00 0.30 0.84 -0.75 4.34 4.72 1x2kA16 ARG 11 HB2 -0.04 0.01 -0.06 -0.04 1.90 1.77 1x2kA16 ARG 11 HB3 -0.03 0.04 0.06 -0.04 1.80 1.82 1x2kA16 ARG 11 HG2 -0.03 0.03 -0.42 -0.04 1.67 1.21 1x2kA16 ARG 11 HG3 -0.00 -0.15 -0.04 -0.04 1.67 1.43 1x2kA16 ARG 11 HD2 -0.02 -0.00 -0.11 -0.04 3.22 3.05 1x2kA16 ARG 11 HD3 -0.04 0.03 -0.08 -0.04 3.22 3.09 1x2kA16 ALA 12 H 0.02 0.17 0.16 -0.55 8.40 8.20 1x2kA16 ALA 12 HA 0.09 0.13 0.55 -0.75 4.34 4.36 1x2kA16 ALA 12 HB3 0.22 0.04 -0.01 -0.04 1.41 1.62 1x2kA16 LEU 13 H 0.04 0.64 0.29 -0.55 8.37 8.79 1x2kA16 LEU 13 HA -0.33 -0.01 0.34 -0.75 4.35 3.59 1x2kA16 LEU 13 HB2 -0.24 0.04 0.15 -0.04 1.64 1.55 1x2kA16 LEU 13 HB3 -0.96 -0.07 0.10 -0.04 1.64 0.67 1x2kA16 LEU 13 HG -0.03 0.05 0.19 -0.04 1.64 1.81 1x2kA16 LEU 13 HD13 0.07 -0.04 -0.14 -0.04 0.93 0.78 1x2kA16 LEU 13 HD23 -0.09 -0.04 -0.02 -0.04 0.89 0.69 1x2kA16 TYR 14 H 0.25 0.15 -0.42 -0.55 8.29 7.72 1x2kA16 TYR 14 HA 0.13 0.09 0.51 -0.75 4.56 4.53 1x2kA16 TYR 14 HB2 0.36 0.02 -0.18 -0.04 3.06 3.22 1x2kA16 TYR 14 HB3 0.14 -0.03 0.11 -0.04 2.98 3.17 1x2kA16 TYR 14 HD2 0.05 -0.04 -0.04 -0.04 7.15 7.07 1x2kA16 TYR 14 HE2 -0.04 0.02 -0.01 -0.04 6.85 6.78 1x2kA16 THR 15 H 0.22 0.14 0.12 -0.55 8.28 8.21 1x2kA16 THR 15 HA -0.07 0.08 0.47 -0.75 4.39 4.12 1x2kA16 THR 15 HB 0.03 0.00 0.19 -0.04 4.32 4.51 1x2kA16 THR 15 HG23 -0.17 0.06 -0.04 -0.04 1.22 1.03 1x2kA16 PHE 16 H -0.61 0.23 0.25 -0.55 8.34 7.66 1x2kA16 PHE 16 HA -0.71 0.14 0.80 -0.75 4.62 4.10 1x2kA16 PHE 16 HB2 -1.26 -0.00 0.02 -0.04 3.15 1.87 1x2kA16 PHE 16 HB3 -1.86 -0.00 0.13 -0.04 3.06 1.28 1x2kA16 PHE 16 HD2 -0.66 0.07 0.02 -0.04 7.28 6.67 1x2kA16 PHE 16 HE2 0.13 0.01 -0.02 -0.04 7.38 7.47 1x2kA16 PHE 16 HZ 0.34 -0.09 -0.02 -0.04 7.32 7.50 1x2kA16 GLU 17 H -1.12 0.14 0.10 -0.55 8.60 7.18 1x2kA16 GLU 17 HA -0.46 0.25 0.95 -0.75 4.29 4.28 1x2kA16 GLU 17 HB2 -0.29 -0.05 0.09 -0.04 2.09 1.81 1x2kA16 GLU 17 HB3 -0.24 0.03 -0.06 -0.04 1.99 1.67 1x2kA16 GLU 17 HG2 -0.05 0.08 -0.04 -0.04 2.34 2.29 1x2kA16 GLU 17 HG3 -0.13 -0.01 -0.21 -0.04 2.34 1.95 1x2kA16 PRO 18 HA -0.13 -0.05 0.44 -0.51 4.44 4.19 1x2kA16 PRO 18 HB2 0.00 0.19 -0.12 -0.04 2.28 2.31 1x2kA16 PRO 18 HB3 0.13 0.03 -0.18 -0.04 2.02 1.96 1x2kA16 PRO 18 HG2 -0.02 0.06 -0.01 -0.04 2.03 2.01 1x2kA16 PRO 18 HG3 0.09 -0.01 -0.38 -0.04 2.03 1.69 1x2kA16 PRO 18 HD2 -0.06 0.11 0.17 -0.04 3.68 3.86 1x2kA16 PRO 18 HD3 -0.39 0.17 -0.02 -0.04 3.65 3.37 1x2kA16 ARG 19 H 0.04 0.11 0.25 -0.55 8.46 8.30 1x2kA16 ARG 19 HA -0.04 0.14 0.47 -0.75 4.34 4.16 1x2kA16 ARG 19 HB2 0.08 -0.06 0.16 -0.04 1.90 2.04 1x2kA16 ARG 19 HB3 0.02 0.00 0.03 -0.04 1.80 1.81 1x2kA16 ARG 19 HG2 0.05 -0.02 0.04 -0.04 1.67 1.70 1x2kA16 ARG 19 HG3 -0.01 0.03 0.02 -0.04 1.67 1.67 1x2kA16 ARG 19 HD2 -0.04 0.10 0.14 -0.04 3.22 3.37 1x2kA16 ARG 19 HD3 0.14 -0.06 0.09 -0.04 3.22 3.35 1x2kA16 THR 20 H -0.02 -0.03 -0.05 -0.55 8.28 7.63 1x2kA16 THR 20 HA -0.04 0.29 0.84 -0.75 4.39 4.72 1x2kA16 THR 20 HB -0.09 0.07 0.11 -0.04 4.32 4.36 1x2kA16 THR 20 HG23 -0.09 0.02 -0.05 -0.04 1.22 1.05 1x2kA16 PRO 21 HA -0.02 0.17 0.38 -0.51 4.44 4.45 1x2kA16 PRO 21 HB2 -0.02 0.04 0.07 -0.04 2.28 2.33 1x2kA16 PRO 21 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 1x2kA16 PRO 21 HG2 -0.03 0.02 0.02 -0.04 2.03 1.99 1x2kA16 PRO 21 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 1x2kA16 PRO 21 HD2 -0.05 0.03 0.23 -0.04 3.68 3.86 1x2kA16 PRO 21 HD3 -0.03 0.24 0.22 -0.04 3.65 4.03 1x2kA16 ASP 22 H -0.07 -0.08 -0.62 -0.55 8.40 7.09 1x2kA16 ASP 22 HA -0.03 0.23 0.76 -0.75 4.63 4.84 1x2kA16 ASP 22 HB2 -0.12 -0.07 0.03 -0.04 2.71 2.51 1x2kA16 ASP 22 HB3 -0.09 -0.02 0.05 -0.04 2.70 2.60 1x2kA16 GLU 23 H -0.06 0.15 -0.18 -0.55 8.60 7.96 1x2kA16 GLU 23 HA 0.00 -0.07 0.65 -0.75 4.29 4.12 1x2kA16 GLU 23 HB2 0.02 0.09 0.10 -0.04 2.09 2.26 1x2kA16 GLU 23 HB3 0.25 0.12 0.08 -0.04 1.99 2.40 1x2kA16 GLU 23 HG2 -0.25 0.06 -0.05 -0.04 2.34 2.05 1x2kA16 GLU 23 HG3 -0.43 -0.08 -0.02 -0.04 2.34 1.76 1x2kA16 LEU 24 H 0.28 0.69 0.24 -0.55 8.37 9.03 1x2kA16 LEU 24 HA 0.18 0.18 0.87 -0.75 4.35 4.82 1x2kA16 LEU 24 HB2 0.17 -0.07 -0.15 -0.04 1.64 1.55 1x2kA16 LEU 24 HB3 0.29 0.07 -0.10 -0.04 1.64 1.85 1x2kA16 LEU 24 HG 0.34 0.12 -0.39 -0.04 1.64 1.67 1x2kA16 LEU 24 HD13 0.15 -0.04 -0.07 -0.04 0.93 0.93 1x2kA16 LEU 24 HD23 0.16 -0.02 -0.17 -0.04 0.89 0.82 1x2kA16 TYR 25 H 0.26 0.17 0.12 -0.55 8.29 8.30 1x2kA16 TYR 25 HA -0.12 0.15 0.83 -0.75 4.56 4.66 1x2kA16 TYR 25 HB2 -0.10 0.04 0.05 -0.04 3.06 3.01 1x2kA16 TYR 25 HB3 -0.00 -0.02 0.14 -0.04 2.98 3.05 1x2kA16 TYR 25 HD2 -0.09 -0.04 -0.12 -0.04 7.15 6.85 1x2kA16 TYR 25 HE2 -0.06 -0.05 -0.11 -0.04 6.85 6.59 1x2kA16 PHE 26 H -1.09 0.29 0.25 -0.55 8.34 7.24 1x2kA16 PHE 26 HA -0.07 0.16 0.80 -0.75 4.62 4.76 1x2kA16 PHE 26 HB2 -0.01 0.06 0.01 -0.04 3.15 3.16 1x2kA16 PHE 26 HB3 0.03 0.03 -0.13 -0.04 3.06 2.95 1x2kA16 PHE 26 HD2 0.06 0.02 -0.36 -0.04 7.28 6.97 1x2kA16 PHE 26 HE2 0.17 0.07 0.01 -0.04 7.38 7.59 1x2kA16 PHE 26 HZ -0.22 -0.05 0.04 -0.04 7.32 7.05 1x2kA16 GLU 27 H 0.12 0.17 0.10 -0.55 8.60 8.44 1x2kA16 GLU 27 HA -0.11 0.14 0.93 -0.75 4.29 4.50 1x2kA16 GLU 27 HB2 0.08 0.00 -0.01 -0.04 2.09 2.12 1x2kA16 GLU 27 HB3 0.06 0.09 -0.04 -0.04 1.99 2.06 1x2kA16 GLU 27 HG2 0.04 0.02 -0.02 -0.04 2.34 2.34 1x2kA16 GLU 27 HG3 0.17 -0.02 -0.18 -0.04 2.34 2.27 1x2kA16 GLU 28 H 0.05 0.07 0.04 -0.55 8.60 8.22 1x2kA16 GLU 28 HA 0.10 0.11 0.11 -0.75 4.29 3.86 1x2kA16 GLU 28 HB2 0.11 -0.18 0.12 -0.04 2.09 2.09 1x2kA16 GLU 28 HB3 0.07 -0.01 0.13 -0.04 1.99 2.13 1x2kA16 GLU 28 HG2 0.03 0.02 -0.31 -0.04 2.34 2.03 1x2kA16 GLU 28 HG3 0.00 0.21 -0.11 -0.04 2.34 2.40 1x2kA16 GLY 29 H 0.05 0.49 0.25 -0.55 8.43 8.67 1x2kA16 GLY 29 HA2 0.01 -0.03 0.31 -0.51 4.01 3.78 1x2kA16 GLY 29 HA3 0.02 0.10 0.59 -0.51 4.01 4.22 1x2kA16 ASP 30 H 0.06 -0.01 0.18 -0.55 8.40 8.08 1x2kA16 ASP 30 HA 0.05 0.17 0.95 -0.75 4.63 5.04 1x2kA16 ASP 30 HB2 0.14 0.09 0.12 -0.04 2.71 3.02 1x2kA16 ASP 30 HB3 0.10 0.05 -0.03 -0.04 2.70 2.78 1x2kA16 ILE 31 H 0.04 0.14 0.11 -0.55 8.25 8.00 1x2kA16 ILE 31 HA -0.01 0.06 0.43 -0.75 4.18 3.89 1x2kA16 ILE 31 HB 0.05 0.01 0.08 -0.04 1.89 1.99 1x2kA16 ILE 31 HG12 0.02 -0.01 0.07 -0.04 1.49 1.52 1x2kA16 ILE 31 HG13 0.01 0.02 0.01 -0.04 1.21 1.21 1x2kA16 ILE 31 HG23 -0.06 0.01 -0.10 -0.04 0.93 0.74 1x2kA16 ILE 31 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.71 1x2kA16 ILE 32 H -0.03 0.26 0.29 -0.55 8.25 8.22 1x2kA16 ILE 32 HA 0.08 0.17 0.77 -0.75 4.18 4.44 1x2kA16 ILE 32 HB 0.02 -0.02 -0.03 -0.04 1.89 1.82 1x2kA16 ILE 32 HG12 -0.08 -0.04 -0.28 -0.04 1.49 1.05 1x2kA16 ILE 32 HG13 -0.04 0.17 -0.57 -0.04 1.21 0.72 1x2kA16 ILE 32 HG23 -0.00 -0.05 -0.28 -0.04 0.93 0.56 1x2kA16 ILE 32 HD13 -0.39 -0.04 -0.26 -0.04 0.88 0.14 1x2kA16 TYR 33 H 0.20 0.34 0.07 -0.55 8.29 8.35 1x2kA16 TYR 33 HA 0.03 0.39 1.02 -0.75 4.56 5.25 1x2kA16 TYR 33 HB2 0.01 0.16 0.30 -0.04 3.06 3.49 1x2kA16 TYR 33 HB3 0.00 -0.05 0.04 -0.04 2.98 2.94 1x2kA16 TYR 33 HD2 0.01 0.02 -0.09 -0.04 7.15 7.05 1x2kA16 TYR 33 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 1x2kA16 ILE 34 H 0.04 0.73 0.15 -0.55 8.25 8.62 1x2kA16 ILE 34 HA -0.07 0.17 0.86 -0.75 4.18 4.38 1x2kA16 ILE 34 HB -0.32 -0.02 -0.00 -0.04 1.89 1.50 1x2kA16 ILE 34 HG12 -0.03 -0.03 -0.40 -0.04 1.49 0.98 1x2kA16 ILE 34 HG13 -0.74 0.01 -0.24 -0.04 1.21 0.20 1x2kA16 ILE 34 HG23 -0.88 0.00 -0.26 -0.04 0.93 -0.25 1x2kA16 ILE 34 HD13 -0.01 0.02 -0.34 -0.04 0.88 0.50 1x2kA16 THR 35 H -0.04 0.32 0.27 -0.55 8.28 8.28 1x2kA16 THR 35 HA -0.05 0.16 0.98 -0.75 4.39 4.72 1x2kA16 THR 35 HB -0.01 0.08 0.13 -0.04 4.32 4.48 1x2kA16 THR 35 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 1x2kA16 ASP 36 H -0.08 0.23 0.24 -0.55 8.40 8.23 1x2kA16 ASP 36 HA -0.06 0.18 0.97 -0.75 4.63 4.97 1x2kA16 ASP 36 HB2 0.01 0.06 0.29 -0.04 2.71 3.03 1x2kA16 ASP 36 HB3 0.02 -0.07 0.08 -0.04 2.70 2.69 1x2kA16 MET 37 H -0.09 0.28 0.03 -0.55 8.47 8.13 1x2kA16 MET 37 HA -0.15 0.19 0.77 -0.75 4.52 4.58 1x2kA16 MET 37 HB2 -0.20 0.05 -0.02 -0.04 2.15 1.94 1x2kA16 MET 37 HB3 -0.08 0.01 0.09 -0.04 2.03 2.01 1x2kA16 MET 37 HG2 -2.25 0.02 -0.13 -0.04 2.63 0.23 1x2kA16 MET 37 HG3 -0.86 -0.04 -0.54 -0.04 2.56 1.09 1x2kA16 MET 37 HE3 -1.11 -0.00 -0.13 -0.04 2.10 0.82 1x2kA16 SER 38 H 0.07 0.13 -0.19 -0.55 8.46 7.93 1x2kA16 SER 38 HA 0.07 0.13 0.46 -0.75 4.49 4.39 1x2kA16 SER 38 HB2 0.07 -0.01 0.08 -0.04 3.95 4.05 1x2kA16 SER 38 HB3 0.07 0.04 -0.02 -0.04 3.93 3.98 1x2kA16 ASP 39 H 0.23 0.13 -0.30 -0.55 8.40 7.92 1x2kA16 ASP 39 HA 0.11 0.21 0.93 -0.75 4.63 5.13 1x2kA16 ASP 39 HB2 0.22 0.34 0.21 -0.04 2.71 3.43 1x2kA16 ASP 39 HB3 0.17 -0.22 0.13 -0.04 2.70 2.74 1x2kA16 THR 40 H 0.12 0.30 -0.09 -0.55 8.28 8.06 1x2kA16 THR 40 HA 0.24 0.07 0.21 -0.75 4.39 4.16 1x2kA16 THR 40 HB -0.04 -0.02 -0.02 -0.04 4.32 4.20 1x2kA16 THR 40 HG23 -0.04 0.01 0.01 -0.04 1.22 1.16 1x2kA16 ASN 41 H -0.09 -0.06 -0.77 -0.55 8.53 7.07 1x2kA16 ASN 41 HA -0.44 0.09 0.55 -0.75 4.76 4.21 1x2kA16 ASN 41 HB2 -0.11 -0.01 0.01 -0.04 2.88 2.73 1x2kA16 ASN 41 HB3 -0.37 0.01 0.02 -0.04 2.79 2.41 1x2kA16 ASN 41 HD21 -0.18 0.01 -0.01 -0.04 7.03 6.81 1x2kA16 ASN 41 HD22 -0.09 0.02 -0.03 -0.04 7.74 7.59 1x2kA16 TRP 42 H 0.04 0.13 -0.08 -0.55 7.97 7.52 1x2kA16 TRP 42 HA -0.11 0.14 0.94 -0.75 4.62 4.84 1x2kA16 TRP 42 HB2 0.01 -0.07 0.11 -0.04 3.23 3.24 1x2kA16 TRP 42 HB3 0.03 0.02 0.01 -0.04 3.23 3.25 1x2kA16 TRP 42 HD1 -0.00 -0.02 -0.09 -0.04 7.22 7.07 1x2kA16 TRP 42 HE1 0.01 0.00 -0.05 -0.04 10.20 10.12 1x2kA16 TRP 42 HE3 -0.00 0.05 -0.20 -0.04 7.59 7.39 1x2kA16 TRP 42 HZ2 0.07 -0.00 -0.01 -0.04 7.44 7.46 1x2kA16 TRP 42 HZ3 0.01 0.01 -0.19 -0.04 7.13 6.92 1x2kA16 TRP 42 HH2 0.21 -0.02 -0.00 -0.04 7.19 7.34 1x2kA16 TRP 43 H 0.16 0.49 0.20 -0.55 7.97 8.29 1x2kA16 TRP 43 HA 0.03 0.11 0.70 -0.75 4.62 4.71 1x2kA16 TRP 43 HB2 -0.09 0.10 0.02 -0.04 3.23 3.21 1x2kA16 TRP 43 HB3 -0.11 -0.04 -0.01 -0.04 3.23 3.03 1x2kA16 TRP 43 HD1 -0.03 -0.02 -0.33 -0.04 7.22 6.80 1x2kA16 TRP 43 HE1 -0.07 -0.05 -0.19 -0.04 10.20 9.86 1x2kA16 TRP 43 HE3 -0.52 -0.03 -0.21 -0.04 7.59 6.79 1x2kA16 TRP 43 HZ2 -0.07 -0.02 -0.02 -0.04 7.44 7.29 1x2kA16 TRP 43 HZ3 -0.96 -0.03 -0.22 -0.04 7.13 5.88 1x2kA16 TRP 43 HH2 0.00 -0.02 -0.04 -0.04 7.19 7.10 1x2kA16 LYS 44 H 0.15 0.43 0.24 -0.55 8.42 8.68 1x2kA16 LYS 44 HA 0.14 0.31 0.99 -0.75 4.32 5.00 1x2kA16 LYS 44 HB2 0.10 -0.03 -0.07 -0.04 1.87 1.84 1x2kA16 LYS 44 HB3 0.05 -0.10 0.19 -0.04 1.79 1.89 1x2kA16 LYS 44 HG2 0.07 0.09 -0.18 -0.04 1.46 1.40 1x2kA16 LYS 44 HG3 0.05 -0.04 -0.09 -0.04 1.46 1.34 1x2kA16 LYS 44 HD2 0.05 0.04 -0.37 -0.04 1.69 1.37 1x2kA16 LYS 44 HD3 0.04 0.04 -0.20 -0.04 1.68 1.52 1x2kA16 LYS 44 HE2 0.03 0.01 -0.07 -0.04 2.99 2.91 1x2kA16 LYS 44 HE3 0.03 -0.09 -0.03 -0.04 2.99 2.86 1x2kA16 GLY 45 H 0.10 0.49 0.22 -0.55 8.43 8.69 1x2kA16 GLY 45 HA2 0.05 0.12 0.94 -0.51 4.01 4.62 1x2kA16 GLY 45 HA3 0.06 0.01 0.28 -0.51 4.01 3.84 1x2kA16 THR 46 H 0.12 0.36 0.32 -0.55 8.28 8.54 1x2kA16 THR 46 HA 0.08 0.24 1.09 -0.75 4.39 5.04 1x2kA16 THR 46 HB 0.03 -0.07 0.12 -0.04 4.32 4.37 1x2kA16 THR 46 HG23 0.03 -0.05 -0.20 -0.04 1.22 0.96 1x2kA16 SER 47 H 0.10 0.19 0.07 -0.55 8.46 8.27 1x2kA16 SER 47 HA 0.13 0.23 1.02 -0.75 4.49 5.12 1x2kA16 SER 47 HB2 0.07 -0.02 0.00 -0.04 3.95 3.96 1x2kA16 SER 47 HB3 0.13 -0.09 0.14 -0.04 3.93 4.07 1x2kA16 LYS 48 H 0.12 0.15 0.12 -0.55 8.42 8.26 1x2kA16 LYS 48 HA 0.08 0.17 0.86 -0.75 4.32 4.67 1x2kA16 LYS 48 HB2 0.13 0.03 0.20 -0.04 1.87 2.19 1x2kA16 LYS 48 HB3 0.08 0.04 0.05 -0.04 1.79 1.92 1x2kA16 LYS 48 HG2 0.08 0.03 0.02 -0.04 1.46 1.55 1x2kA16 LYS 48 HG3 0.11 -0.02 -0.07 -0.04 1.46 1.43 1x2kA16 LYS 48 HD2 0.12 -0.01 0.00 -0.04 1.69 1.76 1x2kA16 LYS 48 HD3 0.16 0.04 0.04 -0.04 1.68 1.88 1x2kA16 LYS 48 HE2 0.09 0.01 -0.00 -0.04 2.99 3.04 1x2kA16 LYS 48 HE3 0.08 0.00 -0.00 -0.04 2.99 3.02 1x2kA16 GLY 49 H 0.05 0.27 0.07 -0.55 8.43 8.27 1x2kA16 GLY 49 HA2 0.02 0.03 0.26 -0.51 4.01 3.81 1x2kA16 GLY 49 HA3 0.03 0.02 0.34 -0.51 4.01 3.89 1x2kA16 ARG 50 H 0.06 -0.01 -0.68 -0.55 8.46 7.28 1x2kA16 ARG 50 HA 0.04 0.14 0.70 -0.75 4.34 4.47 1x2kA16 ARG 50 HB2 0.09 -0.13 -0.00 -0.04 1.90 1.82 1x2kA16 ARG 50 HB3 0.07 -0.04 0.03 -0.04 1.80 1.83 1x2kA16 ARG 50 HG2 0.04 -0.04 0.08 -0.04 1.67 1.71 1x2kA16 ARG 50 HG3 0.05 0.22 -0.47 -0.04 1.67 1.43 1x2kA16 ARG 50 HD2 0.05 -0.04 0.00 -0.04 3.22 3.20 1x2kA16 ARG 50 HD3 0.10 -0.02 0.05 -0.04 3.22 3.32 1x2kA16 THR 51 H 0.04 0.24 0.07 -0.55 8.28 8.09 1x2kA16 THR 51 HA 0.06 0.27 0.93 -0.75 4.39 4.90 1x2kA16 THR 51 HB 0.03 -0.00 0.11 -0.04 4.32 4.41 1x2kA16 THR 51 HG23 0.03 0.02 -0.13 -0.04 1.22 1.10 1x2kA16 GLY 52 H 0.09 0.40 0.20 -0.55 8.43 8.57 1x2kA16 GLY 52 HA2 0.04 0.16 0.70 -0.51 4.01 4.41 1x2kA16 GLY 52 HA3 0.07 0.11 0.18 -0.51 4.01 3.86 1x2kA16 LEU 53 H 0.03 0.43 0.28 -0.55 8.37 8.56 1x2kA16 LEU 53 HA 0.16 0.35 0.72 -0.75 4.35 4.83 1x2kA16 LEU 53 HB2 -0.20 -0.10 0.04 -0.04 1.64 1.34 1x2kA16 LEU 53 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.58 1x2kA16 LEU 53 HG -0.08 0.02 -0.04 -0.04 1.64 1.50 1x2kA16 LEU 53 HD13 -0.50 -0.02 -0.06 -0.04 0.93 0.31 1x2kA16 LEU 53 HD23 0.13 0.04 -0.17 -0.04 0.89 0.85 1x2kA16 ILE 54 H 0.36 0.73 0.30 -0.55 8.25 9.09 1x2kA16 ILE 54 HA 0.40 0.20 0.87 -0.75 4.18 4.90 1x2kA16 ILE 54 HB 0.14 -0.08 -0.15 -0.04 1.89 1.76 1x2kA16 ILE 54 HG12 0.17 0.07 -0.28 -0.04 1.49 1.41 1x2kA16 ILE 54 HG13 0.18 0.04 -0.60 -0.04 1.21 0.79 1x2kA16 ILE 54 HG23 -0.22 0.03 -0.14 -0.04 0.93 0.56 1x2kA16 ILE 54 HD13 0.03 -0.04 -0.26 -0.04 0.88 0.57 1x2kA16 PRO 55 HA -0.67 0.21 0.60 -0.51 4.44 4.08 1x2kA16 PRO 55 HB2 -0.28 -0.17 0.13 -0.04 2.28 1.93 1x2kA16 PRO 55 HB3 -0.71 0.10 0.16 -0.04 2.02 1.53 1x2kA16 PRO 55 HG2 -0.15 -0.04 0.18 -0.04 2.03 1.97 1x2kA16 PRO 55 HG3 -2.30 0.08 0.10 -0.04 2.03 -0.14 1x2kA16 PRO 55 HD2 0.28 0.15 0.21 -0.04 3.68 4.28 1x2kA16 PRO 55 HD3 0.05 0.17 0.16 -0.04 3.65 3.98 1x2kA16 SER 56 H -0.70 0.41 0.27 -0.55 8.46 7.89 1x2kA16 SER 56 HA -0.76 0.06 0.40 -0.75 4.49 3.43 1x2kA16 SER 56 HB2 -2.13 -0.06 0.15 -0.04 3.95 1.87 1x2kA16 SER 56 HB3 -1.92 0.02 0.09 -0.04 3.93 2.08 1x2kA16 ASN 57 H -0.34 -0.12 -0.62 -0.55 8.53 6.91 1x2kA16 ASN 57 HA -0.20 0.20 0.67 -0.75 4.76 4.68 1x2kA16 ASN 57 HB2 -0.19 -0.03 -0.01 -0.04 2.88 2.61 1x2kA16 ASN 57 HB3 -0.21 0.03 0.04 -0.04 2.79 2.62 1x2kA16 ASN 57 HD21 -0.28 -0.02 0.04 -0.04 7.03 6.73 1x2kA16 ASN 57 HD22 -0.42 0.04 0.06 -0.04 7.74 7.38 1x2kA16 TYR 58 H 0.05 0.05 -0.08 -0.55 8.29 7.76 1x2kA16 TYR 58 HA 0.15 0.12 0.55 -0.75 4.56 4.63 1x2kA16 TYR 58 HB2 0.04 0.03 0.14 -0.04 3.06 3.24 1x2kA16 TYR 58 HB3 0.32 -0.02 -0.03 -0.04 2.98 3.21 1x2kA16 TYR 58 HD2 0.06 -0.05 -0.09 -0.04 7.15 7.03 1x2kA16 TYR 58 HE2 0.11 0.02 -0.12 -0.04 6.85 6.83 1x2kA16 VAL 59 H 0.05 0.24 -0.06 -0.55 8.24 7.92 1x2kA16 VAL 59 HA 0.11 0.31 0.93 -0.75 4.13 4.72 1x2kA16 VAL 59 HB 0.20 -0.04 -0.18 -0.04 2.12 2.05 1x2kA16 VAL 59 HG13 -0.19 -0.01 -0.23 -0.04 0.97 0.50 1x2kA16 VAL 59 HG23 0.13 0.03 -0.27 -0.04 0.95 0.79 1x2kA16 ALA 60 H 0.24 0.31 0.23 -0.55 8.40 8.64 1x2kA16 ALA 60 HA 0.53 0.13 0.55 -0.75 4.34 4.79 1x2kA16 ALA 60 HB3 0.09 0.03 -0.15 -0.04 1.41 1.34 1x2kA16 GLU 61 H 0.13 0.15 0.09 -0.55 8.60 8.42 1x2kA16 GLU 61 HA -1.24 0.02 0.42 -0.75 4.29 2.73 1x2kA16 GLU 61 HB2 -0.15 -0.02 0.13 -0.04 2.09 2.01 1x2kA16 GLU 61 HB3 -0.11 -0.01 0.15 -0.04 1.99 1.97 1x2kA16 GLU 61 HG2 -0.25 0.21 -0.19 -0.04 2.34 2.07 1x2kA16 GLU 61 HG3 -0.32 -0.04 0.03 -0.04 2.34 1.97 1x2kA16 GLN 62 H -0.49 0.23 0.46 -0.55 8.47 8.12 1x2kA16 GLN 62 HA -0.13 -0.01 0.42 -0.75 4.36 3.89 1x2kA16 GLN 62 HB2 -0.20 0.05 0.20 -0.04 2.15 2.16 1x2kA16 GLN 62 HB3 -0.12 -0.00 -0.03 -0.04 2.02 1.83 1x2kA16 GLN 62 HG2 -0.10 -0.04 0.08 -0.04 2.40 2.30 1x2kA16 GLN 62 HG3 -0.18 0.06 0.02 -0.04 2.39 2.25 1x2kA16 GLN 62 HE21 -0.07 -0.02 -0.10 -0.04 6.97 6.74 1x2kA16 GLN 62 HE22 -0.09 0.03 -0.09 -0.04 7.69 7.50 1x2kA16 SER 63 H -0.08 0.23 0.23 -0.55 8.46 8.30 1x2kA16 SER 63 HA -0.07 0.05 0.61 -0.75 4.49 4.33 1x2kA16 SER 63 HB2 -0.06 0.05 -0.01 -0.04 3.95 3.89 1x2kA16 SER 63 HB3 -0.05 -0.07 0.03 -0.04 3.93 3.80 1x2kA16 GLY 64 H -0.04 0.09 0.10 -0.55 8.43 8.04 1x2kA16 GLY 64 HA2 -0.03 -0.01 0.41 -0.51 4.01 3.87 1x2kA16 GLY 64 HA3 -0.03 0.18 0.65 -0.51 4.01 4.30 1x2kA16 PRO 65 HA -0.03 0.10 0.36 -0.51 4.44 4.36 1x2kA16 PRO 65 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 1x2kA16 PRO 65 HB3 -0.03 0.02 0.07 -0.04 2.02 2.05 1x2kA16 PRO 65 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 1x2kA16 PRO 65 HG3 -0.02 0.05 0.07 -0.04 2.03 2.08 1x2kA16 PRO 65 HD2 -0.02 0.11 0.24 -0.04 3.68 3.96 1x2kA16 PRO 65 HD3 -0.03 0.05 0.18 -0.04 3.65 3.81 1x2kA16 SER 66 H -0.02 0.05 -0.27 -0.55 8.46 7.67 1x2kA16 SER 66 HA -0.01 0.15 0.89 -0.75 4.49 4.77 1x2kA16 SER 66 HB2 -0.01 -0.04 -0.02 -0.04 3.95 3.84 1x2kA16 SER 66 HB3 -0.01 -0.01 0.01 -0.04 3.93 3.87 1x2kA16 SER 67 H -0.01 0.08 0.12 -0.55 8.46 8.11 1x2kA16 SER 67 HA -0.01 0.14 0.46 -0.75 4.49 4.33 1x2kA16 SER 67 HB2 -0.01 0.02 0.10 -0.04 3.95 4.03 1x2kA16 SER 67 HB3 -0.00 -0.03 0.00 -0.04 3.93 3.86 1x2kA16 GLY 68 H -0.01 0.20 0.07 -0.55 8.43 8.14 1x2kA16 GLY 68 HA2 -0.00 0.25 0.74 -0.51 4.01 4.49 1x2kA16 GLY 68 HA3 -0.00 0.06 0.16 -0.51 4.01 3.72