============================================================================= 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. TYR 14 0.840 -11.139 -9.123 2.094 -99.200 -91.000 PHE 16 1.000 -5.149 -5.623 -7.006 -99.200 -91.000 PHE 26 1.000 -3.250 -5.965 -1.350 -99.200 -91.000 TRP 42 1.040 -6.073 3.230 -7.086 -99.200 -91.000 TRP6 42 1.020 -5.729 0.959 -7.625 -99.200 -91.000 TYR 43 0.840 -1.619 5.284 0.730 -99.200 -91.000 HIS 48 0.900 5.454 -10.630 -5.296 -99.200 -91.000 HIS 50 0.900 5.869 -3.494 -10.294 -99.200 -91.000 PHE 53 1.000 1.110 3.626 -9.938 -99.200 -91.000 PHE 54 1.000 -0.197 0.078 -1.527 -99.200 -91.000 TYR 58 0.840 -10.043 -4.222 -2.054 -99.200 -91.000 HIS 67 0.900 3.927 16.671 9.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbmA18 GLY 1 HA2 -0.01 -0.11 0.19 -0.51 4.01 3.58 2dbmA18 GLY 1 HA3 -0.01 -0.02 0.12 -0.51 4.01 3.60 2dbmA18 SER 2 H -0.01 0.06 0.07 -0.55 8.46 8.04 2dbmA18 SER 2 HA -0.01 0.05 0.33 -0.75 4.49 4.11 2dbmA18 SER 2 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.96 2dbmA18 SER 2 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 2dbmA18 SER 3 H -0.00 -0.04 -0.23 -0.55 8.46 7.64 2dbmA18 SER 3 HA -0.00 -0.04 0.45 -0.75 4.49 4.15 2dbmA18 SER 3 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 2dbmA18 SER 3 HB3 -0.00 0.10 -0.01 -0.04 3.93 3.98 2dbmA18 GLY 4 H -0.00 0.01 0.23 -0.55 8.43 8.12 2dbmA18 GLY 4 HA2 -0.01 0.18 0.59 -0.51 4.01 4.27 2dbmA18 GLY 4 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.85 2dbmA18 SER 5 H -0.01 0.15 0.19 -0.55 8.46 8.24 2dbmA18 SER 5 HA -0.00 0.17 0.92 -0.75 4.49 4.83 2dbmA18 SER 5 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 2dbmA18 SER 5 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.90 2dbmA18 SER 6 H -0.01 0.14 0.17 -0.55 8.46 8.22 2dbmA18 SER 6 HA -0.01 0.23 0.90 -0.75 4.49 4.85 2dbmA18 SER 6 HB2 -0.01 0.00 -0.07 -0.04 3.95 3.83 2dbmA18 SER 6 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.89 2dbmA18 GLY 7 H -0.01 0.12 0.14 -0.55 8.43 8.13 2dbmA18 GLY 7 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.78 2dbmA18 GLY 7 HA3 -0.01 0.27 0.94 -0.51 4.01 4.70 2dbmA18 PRO 8 HA -0.04 -0.01 0.43 -0.51 4.44 4.31 2dbmA18 PRO 8 HB2 -0.08 0.01 -0.04 -0.04 2.28 2.13 2dbmA18 PRO 8 HB3 -0.06 0.05 -0.12 -0.04 2.02 1.85 2dbmA18 PRO 8 HG2 -0.04 0.13 0.19 -0.04 2.03 2.27 2dbmA18 PRO 8 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 2dbmA18 PRO 8 HD2 -0.02 0.17 0.27 -0.04 3.68 4.06 2dbmA18 PRO 8 HD3 -0.02 0.09 0.17 -0.04 3.65 3.84 2dbmA18 CYS 9 H -0.04 0.15 0.28 -0.55 8.50 8.35 2dbmA18 CYS 9 HA -0.04 0.22 0.76 -0.75 4.58 4.76 2dbmA18 CYS 9 HB2 -0.04 -0.01 -0.09 -0.04 2.97 2.79 2dbmA18 CYS 9 HB3 -0.03 0.07 -0.31 -0.04 2.97 2.65 2dbmA18 CYS 10 H -0.05 0.35 0.13 -0.55 8.50 8.39 2dbmA18 CYS 10 HA -0.01 0.12 1.02 -0.75 4.58 4.95 2dbmA18 CYS 10 HB2 0.04 0.18 0.01 -0.04 2.97 3.16 2dbmA18 CYS 10 HB3 0.05 -0.04 -0.13 -0.04 2.97 2.81 2dbmA18 ARG 11 H -0.03 0.30 0.24 -0.55 8.46 8.42 2dbmA18 ARG 11 HA -0.07 0.27 0.90 -0.75 4.34 4.69 2dbmA18 ARG 11 HB2 -0.02 0.02 -0.03 -0.04 1.90 1.82 2dbmA18 ARG 11 HB3 -0.02 -0.09 0.09 -0.04 1.80 1.75 2dbmA18 ARG 11 HG2 -0.02 0.06 -0.28 -0.04 1.67 1.39 2dbmA18 ARG 11 HG3 -0.03 0.08 -0.05 -0.04 1.67 1.63 2dbmA18 ARG 11 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 2dbmA18 ARG 11 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 2dbmA18 ALA 12 H -0.11 0.52 0.19 -0.55 8.40 8.46 2dbmA18 ALA 12 HA -0.31 0.17 0.74 -0.75 4.34 4.18 2dbmA18 ALA 12 HB3 -0.23 0.04 -0.04 -0.04 1.41 1.14 2dbmA18 LEU 13 H 0.08 0.47 0.28 -0.55 8.37 8.65 2dbmA18 LEU 13 HA 0.05 0.15 0.80 -0.75 4.35 4.60 2dbmA18 LEU 13 HB2 0.35 0.02 -0.04 -0.04 1.64 1.93 2dbmA18 LEU 13 HB3 0.22 0.00 0.03 -0.04 1.64 1.86 2dbmA18 LEU 13 HG 0.06 -0.00 -0.19 -0.04 1.64 1.47 2dbmA18 LEU 13 HD13 0.10 -0.00 -0.23 -0.04 0.93 0.75 2dbmA18 LEU 13 HD23 0.05 0.00 -0.06 -0.04 0.89 0.85 2dbmA18 TYR 14 H 0.38 0.14 0.13 -0.55 8.29 8.39 2dbmA18 TYR 14 HA 0.08 0.24 0.84 -0.75 4.56 4.97 2dbmA18 TYR 14 HB2 0.08 0.00 -0.01 -0.04 3.06 3.09 2dbmA18 TYR 14 HB3 -0.02 -0.04 0.09 -0.04 2.98 2.97 2dbmA18 TYR 14 HD2 0.06 -0.11 -0.23 -0.04 7.15 6.83 2dbmA18 TYR 14 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 2dbmA18 ASP 15 H 0.19 0.21 0.12 -0.55 8.40 8.37 2dbmA18 ASP 15 HA 0.17 0.17 1.03 -0.75 4.63 5.24 2dbmA18 ASP 15 HB2 0.04 -0.00 0.19 -0.04 2.71 2.90 2dbmA18 ASP 15 HB3 0.03 0.13 0.07 -0.04 2.70 2.88 2dbmA18 PHE 16 H -0.24 0.33 0.14 -0.55 8.34 8.01 2dbmA18 PHE 16 HA -0.30 0.05 0.62 -0.75 4.62 4.23 2dbmA18 PHE 16 HB2 -1.05 -0.01 0.06 -0.04 3.15 2.11 2dbmA18 PHE 16 HB3 -1.03 -0.21 0.25 -0.04 3.06 2.03 2dbmA18 PHE 16 HD2 -0.21 0.09 0.08 -0.04 7.28 7.20 2dbmA18 PHE 16 HE2 0.14 0.02 -0.14 -0.04 7.38 7.36 2dbmA18 PHE 16 HZ 0.24 -0.05 -0.08 -0.04 7.32 7.39 2dbmA18 GLU 17 H -0.10 0.13 0.11 -0.55 8.60 8.19 2dbmA18 GLU 17 HA -0.36 0.25 0.94 -0.75 4.29 4.37 2dbmA18 GLU 17 HB2 -0.11 0.02 -0.06 -0.04 2.09 1.89 2dbmA18 GLU 17 HB3 -0.10 -0.06 0.18 -0.04 1.99 1.96 2dbmA18 GLU 17 HG2 -0.11 -0.04 -0.08 -0.04 2.34 2.07 2dbmA18 GLU 17 HG3 -0.15 0.11 -0.05 -0.04 2.34 2.21 2dbmA18 PRO 18 HA -0.39 -0.02 0.41 -0.51 4.44 3.92 2dbmA18 PRO 18 HB2 -0.17 0.16 -0.08 -0.04 2.28 2.15 2dbmA18 PRO 18 HB3 -0.36 -0.03 -0.11 -0.04 2.02 1.48 2dbmA18 PRO 18 HG2 -0.25 0.04 -0.01 -0.04 2.03 1.77 2dbmA18 PRO 18 HG3 -0.29 0.03 -0.08 -0.04 2.03 1.65 2dbmA18 PRO 18 HD2 -0.39 0.14 0.19 -0.04 3.68 3.59 2dbmA18 PRO 18 HD3 -0.92 0.10 -0.19 -0.04 3.65 2.59 2dbmA18 GLU 19 H -0.05 -0.01 0.22 -0.55 8.60 8.21 2dbmA18 GLU 19 HA -0.06 0.24 0.91 -0.75 4.29 4.62 2dbmA18 GLU 19 HB2 -0.02 0.05 0.01 -0.04 2.09 2.09 2dbmA18 GLU 19 HB3 -0.00 -0.05 0.08 -0.04 1.99 1.98 2dbmA18 GLU 19 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 2dbmA18 GLU 19 HG3 -0.01 -0.02 -0.06 -0.04 2.34 2.20 2dbmA18 ASN 20 H -0.02 -0.07 0.19 -0.55 8.53 8.09 2dbmA18 ASN 20 HA -0.03 0.23 0.94 -0.75 4.76 5.14 2dbmA18 ASN 20 HB2 -0.01 -0.04 0.16 -0.04 2.88 2.96 2dbmA18 ASN 20 HB3 -0.00 0.00 0.00 -0.04 2.79 2.75 2dbmA18 ASN 20 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 2dbmA18 ASN 20 HD22 0.03 0.00 0.03 -0.04 7.74 7.76 2dbmA18 GLU 21 H -0.03 0.09 0.14 -0.55 8.60 8.26 2dbmA18 GLU 21 HA -0.08 0.18 0.42 -0.75 4.29 4.06 2dbmA18 GLU 21 HB2 -0.03 -0.01 0.07 -0.04 2.09 2.08 2dbmA18 GLU 21 HB3 -0.06 -0.02 0.13 -0.04 1.99 2.00 2dbmA18 GLU 21 HG2 -0.04 -0.04 0.06 -0.04 2.34 2.28 2dbmA18 GLU 21 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 2dbmA18 GLY 22 H -0.07 0.17 0.07 -0.55 8.43 8.05 2dbmA18 GLY 22 HA2 0.01 0.05 0.40 -0.51 4.01 3.96 2dbmA18 GLY 22 HA3 -0.02 0.10 0.56 -0.51 4.01 4.14 2dbmA18 GLU 23 H 0.04 0.44 -0.65 -0.55 8.60 7.89 2dbmA18 GLU 23 HA 0.23 0.07 0.48 -0.75 4.29 4.32 2dbmA18 GLU 23 HB2 0.09 0.08 0.06 -0.04 2.09 2.27 2dbmA18 GLU 23 HB3 0.43 0.02 -0.05 -0.04 1.99 2.35 2dbmA18 GLU 23 HG2 0.14 -0.00 0.02 -0.04 2.34 2.46 2dbmA18 GLU 23 HG3 0.07 0.10 0.03 -0.04 2.34 2.50 2dbmA18 LEU 24 H 0.40 0.60 0.21 -0.55 8.37 9.04 2dbmA18 LEU 24 HA 0.18 0.11 0.61 -0.75 4.35 4.50 2dbmA18 LEU 24 HB2 0.23 -0.11 -0.26 -0.04 1.64 1.45 2dbmA18 LEU 24 HB3 0.40 -0.06 -0.24 -0.04 1.64 1.71 2dbmA18 LEU 24 HG 0.14 0.04 -0.31 -0.04 1.64 1.47 2dbmA18 LEU 24 HD13 0.15 0.02 -0.02 -0.04 0.93 1.03 2dbmA18 LEU 24 HD23 0.03 0.00 -0.23 -0.04 0.89 0.65 2dbmA18 GLY 25 H -0.01 0.20 0.10 -0.55 8.43 8.17 2dbmA18 GLY 25 HA2 -0.06 0.03 0.68 -0.51 4.01 4.15 2dbmA18 GLY 25 HA3 -0.24 0.09 0.29 -0.51 4.01 3.64 2dbmA18 PHE 26 H -0.42 0.10 0.22 -0.55 8.34 7.68 2dbmA18 PHE 26 HA 0.01 0.22 0.87 -0.75 4.62 4.96 2dbmA18 PHE 26 HB2 0.04 -0.03 0.05 -0.04 3.15 3.17 2dbmA18 PHE 26 HB3 0.03 0.04 -0.17 -0.04 3.06 2.93 2dbmA18 PHE 26 HD2 0.15 0.05 -0.34 -0.04 7.28 7.09 2dbmA18 PHE 26 HE2 0.18 0.05 -0.09 -0.04 7.38 7.48 2dbmA18 PHE 26 HZ 0.17 -0.07 -0.06 -0.04 7.32 7.32 2dbmA18 LYS 27 H 0.31 0.19 0.15 -0.55 8.42 8.51 2dbmA18 LYS 27 HA 0.22 0.09 0.95 -0.75 4.32 4.83 2dbmA18 LYS 27 HB2 0.12 -0.03 0.05 -0.04 1.87 1.97 2dbmA18 LYS 27 HB3 0.09 0.07 -0.01 -0.04 1.79 1.90 2dbmA18 LYS 27 HG2 0.05 0.10 -0.08 -0.04 1.46 1.50 2dbmA18 LYS 27 HG3 0.07 -0.02 -0.31 -0.04 1.46 1.16 2dbmA18 LYS 27 HD2 0.06 -0.00 -0.04 -0.04 1.69 1.66 2dbmA18 LYS 27 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 2dbmA18 LYS 27 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 2dbmA18 LYS 27 HE3 0.01 0.05 -0.08 -0.04 2.99 2.93 2dbmA18 GLU 28 H 0.17 0.08 -0.15 -0.55 8.60 8.15 2dbmA18 GLU 28 HA 0.08 0.01 0.01 -0.75 4.29 3.64 2dbmA18 GLU 28 HB2 0.03 -0.07 -0.36 -0.04 2.09 1.65 2dbmA18 GLU 28 HB3 0.02 -0.05 -0.05 -0.04 1.99 1.86 2dbmA18 GLU 28 HG2 -0.01 0.11 -0.02 -0.04 2.34 2.38 2dbmA18 GLU 28 HG3 -0.07 0.03 -0.07 -0.04 2.34 2.19 2dbmA18 GLY 29 H 0.00 0.61 0.31 -0.55 8.43 8.81 2dbmA18 GLY 29 HA2 -0.00 -0.03 0.42 -0.51 4.01 3.89 2dbmA18 GLY 29 HA3 0.01 0.14 0.75 -0.51 4.01 4.40 2dbmA18 ASP 30 H 0.04 0.66 -0.23 -0.55 8.40 8.32 2dbmA18 ASP 30 HA 0.01 0.07 0.61 -0.75 4.63 4.57 2dbmA18 ASP 30 HB2 0.09 -0.01 0.21 -0.04 2.71 2.96 2dbmA18 ASP 30 HB3 0.06 -0.00 0.03 -0.04 2.70 2.74 2dbmA18 ILE 31 H -0.01 0.15 0.22 -0.55 8.25 8.06 2dbmA18 ILE 31 HA -0.07 0.35 1.04 -0.75 4.18 4.75 2dbmA18 ILE 31 HB -0.03 -0.03 0.14 -0.04 1.89 1.93 2dbmA18 ILE 31 HG12 -0.02 -0.01 0.04 -0.04 1.49 1.46 2dbmA18 ILE 31 HG13 -0.02 0.00 0.02 -0.04 1.21 1.17 2dbmA18 ILE 31 HG23 -0.04 -0.00 -0.18 -0.04 0.93 0.66 2dbmA18 ILE 31 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.68 2dbmA18 ILE 32 H -0.15 0.45 0.21 -0.55 8.25 8.22 2dbmA18 ILE 32 HA -0.15 0.12 0.81 -0.75 4.18 4.21 2dbmA18 ILE 32 HB -0.56 -0.03 0.05 -0.04 1.89 1.31 2dbmA18 ILE 32 HG12 -0.23 0.00 -0.16 -0.04 1.49 1.06 2dbmA18 ILE 32 HG13 -0.12 -0.00 -0.27 -0.04 1.21 0.78 2dbmA18 ILE 32 HG23 -0.92 0.00 -0.19 -0.04 0.93 -0.22 2dbmA18 ILE 32 HD13 -0.41 0.03 -0.14 -0.04 0.88 0.33 2dbmA18 THR 33 H -0.09 0.22 0.18 -0.55 8.28 8.05 2dbmA18 THR 33 HA -0.04 0.10 0.41 -0.75 4.39 4.10 2dbmA18 THR 33 HB -0.02 -0.25 0.15 -0.04 4.32 4.16 2dbmA18 THR 33 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 2dbmA18 LEU 34 H -0.02 0.38 0.29 -0.55 8.37 8.47 2dbmA18 LEU 34 HA 0.09 0.15 0.95 -0.75 4.35 4.78 2dbmA18 LEU 34 HB2 -0.07 0.21 0.06 -0.04 1.64 1.80 2dbmA18 LEU 34 HB3 -0.13 -0.05 -0.06 -0.04 1.64 1.35 2dbmA18 LEU 34 HG 0.01 0.12 -0.35 -0.04 1.64 1.38 2dbmA18 LEU 34 HD13 -0.16 -0.03 -0.35 -0.04 0.93 0.34 2dbmA18 LEU 34 HD23 -0.53 -0.02 -0.08 -0.04 0.89 0.21 2dbmA18 THR 35 H 0.09 0.54 0.41 -0.55 8.28 8.77 2dbmA18 THR 35 HA 0.03 0.18 0.98 -0.75 4.39 4.83 2dbmA18 THR 35 HB 0.05 -0.03 -0.00 -0.04 4.32 4.30 2dbmA18 THR 35 HG23 0.04 -0.03 -0.33 -0.04 1.22 0.86 2dbmA18 ASN 36 H 0.13 0.36 0.37 -0.55 8.53 8.84 2dbmA18 ASN 36 HA 0.08 0.19 0.65 -0.75 4.76 4.93 2dbmA18 ASN 36 HB2 0.08 0.03 -0.29 -0.04 2.88 2.65 2dbmA18 ASN 36 HB3 0.10 -0.03 -0.12 -0.04 2.79 2.70 2dbmA18 ASN 36 HD21 0.05 0.20 0.18 -0.04 7.03 7.42 2dbmA18 ASN 36 HD22 0.04 -0.01 0.08 -0.04 7.74 7.81 2dbmA18 GLN 37 H 0.10 0.26 0.15 -0.55 8.47 8.43 2dbmA18 GLN 37 HA 0.17 0.06 1.00 -0.75 4.36 4.84 2dbmA18 GLN 37 HB2 0.34 -0.03 -0.05 -0.04 2.15 2.36 2dbmA18 GLN 37 HB3 0.10 -0.00 0.09 -0.04 2.02 2.17 2dbmA18 GLN 37 HG2 -0.03 0.01 -0.19 -0.04 2.40 2.16 2dbmA18 GLN 37 HG3 -0.18 0.12 0.10 -0.04 2.39 2.38 2dbmA18 GLN 37 HE21 -0.26 -0.12 -0.13 -0.04 6.97 6.41 2dbmA18 GLN 37 HE22 -0.13 -0.07 0.03 -0.04 7.69 7.48 2dbmA18 ILE 38 H -0.01 0.15 0.07 -0.55 8.25 7.91 2dbmA18 ILE 38 HA -0.07 0.20 0.83 -0.75 4.18 4.38 2dbmA18 ILE 38 HB -0.43 -0.05 0.04 -0.04 1.89 1.41 2dbmA18 ILE 38 HG12 -0.32 0.01 -0.08 -0.04 1.49 1.06 2dbmA18 ILE 38 HG13 -0.08 0.05 -0.20 -0.04 1.21 0.94 2dbmA18 ILE 38 HG23 -0.30 -0.01 -0.10 -0.04 0.93 0.48 2dbmA18 ILE 38 HD13 0.03 -0.00 -0.25 -0.04 0.88 0.62 2dbmA18 ASP 39 H -0.05 0.08 0.14 -0.55 8.40 8.02 2dbmA18 ASP 39 HA -0.05 0.28 0.84 -0.75 4.63 4.95 2dbmA18 ASP 39 HB2 -0.10 0.06 0.04 -0.04 2.71 2.68 2dbmA18 ASP 39 HB3 0.31 -0.20 0.10 -0.04 2.70 2.87 2dbmA18 GLU 40 H 0.03 0.14 0.17 -0.55 8.60 8.39 2dbmA18 GLU 40 HA -0.07 0.24 0.63 -0.75 4.29 4.34 2dbmA18 GLU 40 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.09 2dbmA18 GLU 40 HB3 -0.06 0.04 0.07 -0.04 1.99 2.00 2dbmA18 GLU 40 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 2dbmA18 GLU 40 HG3 -0.04 0.07 0.01 -0.04 2.34 2.34 2dbmA18 ASN 41 H 0.05 -0.04 -0.05 -0.55 8.53 7.95 2dbmA18 ASN 41 HA -0.31 0.29 0.82 -0.75 4.76 4.80 2dbmA18 ASN 41 HB2 -0.12 -0.02 0.03 -0.04 2.88 2.73 2dbmA18 ASN 41 HB3 -0.47 -0.09 0.18 -0.04 2.79 2.37 2dbmA18 ASN 41 HD21 -0.28 -0.06 0.11 -0.04 7.03 6.76 2dbmA18 ASN 41 HD22 -0.18 0.04 0.00 -0.04 7.74 7.56 2dbmA18 TRP 42 H -0.04 0.11 -0.24 -0.55 7.97 7.25 2dbmA18 TRP 42 HA -0.29 0.34 0.97 -0.75 4.62 4.89 2dbmA18 TRP 42 HB2 -0.17 -0.18 0.07 -0.04 3.23 2.91 2dbmA18 TRP 42 HB3 -0.07 0.11 -0.02 -0.04 3.23 3.22 2dbmA18 TRP 42 HD1 -0.12 -0.23 -0.13 -0.04 7.22 6.70 2dbmA18 TRP 42 HE1 -0.06 0.02 -0.08 -0.04 10.20 10.05 2dbmA18 TRP 42 HE3 0.12 -0.00 -0.53 -0.04 7.59 7.13 2dbmA18 TRP 42 HZ2 0.00 0.01 -0.04 -0.04 7.44 7.36 2dbmA18 TRP 42 HZ3 0.13 0.11 -0.08 -0.04 7.13 7.25 2dbmA18 TRP 42 HH2 0.04 0.01 -0.04 -0.04 7.19 7.16 2dbmA18 TYR 43 H -0.37 0.66 0.29 -0.55 8.29 8.32 2dbmA18 TYR 43 HA -0.06 0.18 1.00 -0.75 4.56 4.92 2dbmA18 TYR 43 HB2 -1.53 0.05 0.00 -0.04 3.06 1.54 2dbmA18 TYR 43 HB3 -0.07 0.02 0.08 -0.04 2.98 2.97 2dbmA18 TYR 43 HD2 -0.15 0.03 -0.07 -0.04 7.15 6.92 2dbmA18 TYR 43 HE2 -0.04 0.01 -0.10 -0.04 6.85 6.69 2dbmA18 GLU 44 H 0.37 0.33 0.35 -0.55 8.60 9.09 2dbmA18 GLU 44 HA 0.48 0.24 0.96 -0.75 4.29 5.21 2dbmA18 GLU 44 HB2 0.28 -0.09 -0.28 -0.04 2.09 1.97 2dbmA18 GLU 44 HB3 0.22 -0.24 0.14 -0.04 1.99 2.06 2dbmA18 GLU 44 HG2 0.23 0.08 -0.11 -0.04 2.34 2.50 2dbmA18 GLU 44 HG3 0.53 -0.01 -0.14 -0.04 2.34 2.68 2dbmA18 GLY 45 H 0.30 0.48 0.25 -0.55 8.43 8.91 2dbmA18 GLY 45 HA2 0.10 0.04 0.46 -0.51 4.01 4.09 2dbmA18 GLY 45 HA3 0.09 0.44 0.22 -0.51 4.01 4.24 2dbmA18 MET 46 H 0.00 0.17 0.05 -0.55 8.47 8.14 2dbmA18 MET 46 HA -0.03 0.19 0.87 -0.75 4.52 4.80 2dbmA18 MET 46 HB2 0.00 0.00 0.08 -0.04 2.15 2.20 2dbmA18 MET 46 HB3 0.00 -0.02 -0.10 -0.04 2.03 1.87 2dbmA18 MET 46 HG2 -0.02 -0.00 -0.18 -0.04 2.63 2.39 2dbmA18 MET 46 HG3 0.00 -0.02 -0.21 -0.04 2.56 2.29 2dbmA18 MET 46 HE3 0.01 0.01 -0.05 -0.04 2.10 2.02 2dbmA18 LEU 47 H 0.02 0.69 0.20 -0.55 8.37 8.72 2dbmA18 LEU 47 HA 0.07 0.07 0.73 -0.75 4.35 4.47 2dbmA18 LEU 47 HB2 -0.01 0.00 -0.32 -0.04 1.64 1.28 2dbmA18 LEU 47 HB3 0.08 0.04 -0.04 -0.04 1.64 1.69 2dbmA18 LEU 47 HG 0.24 0.02 -0.08 -0.04 1.64 1.78 2dbmA18 LEU 47 HD13 0.07 0.02 0.09 -0.04 0.93 1.06 2dbmA18 LEU 47 HD23 0.09 0.00 -0.19 -0.04 0.89 0.75 2dbmA18 HIS 48 H 0.14 0.19 0.15 -0.55 8.41 8.35 2dbmA18 HIS 48 HA 0.03 0.05 0.34 -0.75 4.63 4.30 2dbmA18 HIS 48 HB2 0.07 0.19 -0.30 -0.04 3.26 3.19 2dbmA18 HIS 48 HB3 0.04 0.01 0.26 -0.04 3.20 3.47 2dbmA18 HIS 48 HD2 0.04 -0.06 -0.00 -0.04 6.97 6.90 2dbmA18 HIS 48 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 2dbmA18 GLY 49 H 0.06 0.04 -0.21 -0.55 8.43 7.77 2dbmA18 GLY 49 HA2 0.04 -0.00 0.21 -0.51 4.01 3.75 2dbmA18 GLY 49 HA3 0.05 0.09 0.36 -0.51 4.01 4.00 2dbmA18 HIS 50 H 0.13 0.20 -0.64 -0.55 8.41 7.56 2dbmA18 HIS 50 HA 0.01 0.09 0.74 -0.75 4.63 4.72 2dbmA18 HIS 50 HB2 0.02 0.04 -0.06 -0.04 3.26 3.22 2dbmA18 HIS 50 HB3 0.04 0.13 -0.07 -0.04 3.20 3.25 2dbmA18 HIS 50 HD2 -0.02 -0.03 0.01 -0.04 6.97 6.89 2dbmA18 HIS 50 HE1 -0.08 0.11 -0.31 -0.04 7.75 7.43 2dbmA18 SER 51 H -0.29 0.16 0.10 -0.55 8.46 7.88 2dbmA18 SER 51 HA -0.20 0.26 0.95 -0.75 4.49 4.74 2dbmA18 SER 51 HB2 -0.09 -0.05 0.04 -0.04 3.95 3.80 2dbmA18 SER 51 HB3 -0.15 -0.02 0.13 -0.04 3.93 3.85 2dbmA18 GLY 52 H -0.17 0.36 0.32 -0.55 8.43 8.40 2dbmA18 GLY 52 HA2 -0.56 0.12 0.83 -0.51 4.01 3.88 2dbmA18 GLY 52 HA3 -0.12 0.16 0.27 -0.51 4.01 3.81 2dbmA18 PHE 53 H -0.45 0.27 0.21 -0.55 8.34 7.81 2dbmA18 PHE 53 HA 0.37 0.39 0.99 -0.75 4.62 5.62 2dbmA18 PHE 53 HB2 0.11 -0.07 0.03 -0.04 3.15 3.19 2dbmA18 PHE 53 HB3 0.23 0.02 0.09 -0.04 3.06 3.36 2dbmA18 PHE 53 HD2 0.00 0.04 -0.09 -0.04 7.28 7.19 2dbmA18 PHE 53 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.27 2dbmA18 PHE 53 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 2dbmA18 PHE 54 H 0.49 0.33 0.26 -0.55 8.34 8.87 2dbmA18 PHE 54 HA 0.49 0.22 0.94 -0.75 4.62 5.51 2dbmA18 PHE 54 HB2 0.46 0.06 0.03 -0.04 3.15 3.66 2dbmA18 PHE 54 HB3 0.39 0.05 -0.17 -0.04 3.06 3.29 2dbmA18 PHE 54 HD2 0.24 0.09 -0.16 -0.04 7.28 7.41 2dbmA18 PHE 54 HE2 0.15 -0.03 -0.28 -0.04 7.38 7.18 2dbmA18 PHE 54 HZ 0.04 0.06 -0.17 -0.04 7.32 7.20 2dbmA18 PRO 55 HA -1.22 0.22 0.61 -0.51 4.44 3.55 2dbmA18 PRO 55 HB2 -0.41 -0.10 -0.03 -0.04 2.28 1.70 2dbmA18 PRO 55 HB3 -1.07 0.06 0.10 -0.04 2.02 1.07 2dbmA18 PRO 55 HG2 0.19 0.01 0.04 -0.04 2.03 2.23 2dbmA18 PRO 55 HG3 -0.67 0.06 0.05 -0.04 2.03 1.42 2dbmA18 PRO 55 HD2 0.26 0.17 0.22 -0.04 3.68 4.30 2dbmA18 PRO 55 HD3 -0.31 0.15 0.18 -0.04 3.65 3.63 2dbmA18 ILE 56 H -0.59 0.55 0.31 -0.55 8.25 7.97 2dbmA18 ILE 56 HA -0.10 0.20 0.66 -0.75 4.18 4.19 2dbmA18 ILE 56 HB -0.34 0.01 -0.01 -0.04 1.89 1.51 2dbmA18 ILE 56 HG12 -0.65 0.02 -0.26 -0.04 1.49 0.56 2dbmA18 ILE 56 HG13 -0.61 0.15 -0.48 -0.04 1.21 0.23 2dbmA18 ILE 56 HG23 -0.01 0.02 -0.00 -0.04 0.93 0.90 2dbmA18 ILE 56 HD13 -1.20 -0.02 -0.35 -0.04 0.88 -0.73 2dbmA18 ASN 57 H -0.46 0.07 -0.01 -0.55 8.53 7.59 2dbmA18 ASN 57 HA -0.26 0.20 0.57 -0.75 4.76 4.52 2dbmA18 ASN 57 HB2 -0.56 0.04 0.15 -0.04 2.88 2.47 2dbmA18 ASN 57 HB3 -0.37 0.03 0.10 -0.04 2.79 2.51 2dbmA18 ASN 57 HD21 -0.37 0.03 0.04 -0.04 7.03 6.68 2dbmA18 ASN 57 HD22 -0.48 0.00 0.03 -0.04 7.74 7.25 2dbmA18 TYR 58 H -0.10 0.12 -0.85 -0.55 8.29 6.90 2dbmA18 TYR 58 HA 0.00 0.21 0.75 -0.75 4.56 4.76 2dbmA18 TYR 58 HB2 0.23 0.07 -0.09 -0.04 3.06 3.24 2dbmA18 TYR 58 HB3 0.37 -0.09 0.10 -0.04 2.98 3.31 2dbmA18 TYR 58 HD2 -0.24 0.01 -0.03 -0.04 7.15 6.85 2dbmA18 TYR 58 HE2 -0.26 0.01 -0.04 -0.04 6.85 6.51 2dbmA18 VAL 59 H 0.01 0.36 -0.20 -0.55 8.24 7.86 2dbmA18 VAL 59 HA -0.04 0.13 0.81 -0.75 4.13 4.28 2dbmA18 VAL 59 HB -0.03 0.02 -0.17 -0.04 2.12 1.90 2dbmA18 VAL 59 HG13 -0.32 -0.06 -0.38 -0.04 0.97 0.17 2dbmA18 VAL 59 HG23 0.18 0.00 -0.07 -0.04 0.95 1.02 2dbmA18 GLU 60 H -0.01 0.64 0.29 -0.55 8.60 8.98 2dbmA18 GLU 60 HA 0.01 0.12 0.60 -0.75 4.29 4.27 2dbmA18 GLU 60 HB2 -0.00 0.00 0.16 -0.04 2.09 2.21 2dbmA18 GLU 60 HB3 0.00 0.01 -0.06 -0.04 1.99 1.90 2dbmA18 GLU 60 HG2 0.02 -0.00 -0.05 -0.04 2.34 2.27 2dbmA18 GLU 60 HG3 0.01 0.01 -0.02 -0.04 2.34 2.30 2dbmA18 ILE 61 H 0.01 0.18 0.12 -0.55 8.25 8.01 2dbmA18 ILE 61 HA 0.01 0.18 0.90 -0.75 4.18 4.53 2dbmA18 ILE 61 HB 0.02 -0.01 0.16 -0.04 1.89 2.02 2dbmA18 ILE 61 HG12 0.05 0.05 -0.05 -0.04 1.49 1.49 2dbmA18 ILE 61 HG13 0.09 -0.01 -0.03 -0.04 1.21 1.22 2dbmA18 ILE 61 HG23 0.02 0.01 -0.24 -0.04 0.93 0.67 2dbmA18 ILE 61 HD13 0.14 0.03 -0.21 -0.04 0.88 0.80 2dbmA18 LEU 62 H -0.01 0.31 0.14 -0.55 8.37 8.26 2dbmA18 LEU 62 HA -0.01 0.11 0.60 -0.75 4.35 4.30 2dbmA18 LEU 62 HB2 -0.01 0.07 0.09 -0.04 1.64 1.74 2dbmA18 LEU 62 HB3 -0.01 -0.00 0.05 -0.04 1.64 1.64 2dbmA18 LEU 62 HG -0.01 -0.02 -0.02 -0.04 1.64 1.55 2dbmA18 LEU 62 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.80 2dbmA18 LEU 62 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.76 2dbmA18 VAL 63 H -0.02 0.22 0.11 -0.55 8.24 7.99 2dbmA18 VAL 63 HA -0.02 0.18 0.93 -0.75 4.13 4.47 2dbmA18 VAL 63 HB -0.03 -0.19 0.21 -0.04 2.12 2.07 2dbmA18 VAL 63 HG13 -0.04 0.00 -0.26 -0.04 0.97 0.64 2dbmA18 VAL 63 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.78 2dbmA18 ALA 64 H -0.03 0.16 0.06 -0.55 8.40 8.04 2dbmA18 ALA 64 HA -0.02 0.02 0.52 -0.75 4.34 4.11 2dbmA18 ALA 64 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 2dbmA18 LEU 65 H -0.04 0.05 0.12 -0.55 8.37 7.95 2dbmA18 LEU 65 HA -0.06 0.04 0.28 -0.75 4.35 3.86 2dbmA18 LEU 65 HB2 -0.01 -0.09 0.05 -0.04 1.64 1.55 2dbmA18 LEU 65 HB3 -0.02 0.16 -0.02 -0.04 1.64 1.72 2dbmA18 LEU 65 HG -0.16 -0.02 -0.01 -0.04 1.64 1.41 2dbmA18 LEU 65 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.66 2dbmA18 LEU 65 HD23 -0.05 0.00 -0.11 -0.04 0.89 0.68 2dbmA18 PRO 66 HA -0.18 0.03 0.45 -0.51 4.44 4.23 2dbmA18 PRO 66 HB2 0.01 0.11 0.02 -0.04 2.28 2.37 2dbmA18 PRO 66 HB3 -0.03 -0.02 0.13 -0.04 2.02 2.06 2dbmA18 PRO 66 HG2 0.00 0.08 0.03 -0.04 2.03 2.09 2dbmA18 PRO 66 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 2dbmA18 PRO 66 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 2dbmA18 PRO 66 HD3 -0.04 0.11 0.17 -0.04 3.65 3.85 2dbmA18 HIS 67 H -0.41 0.03 0.15 -0.55 8.41 7.64 2dbmA18 HIS 67 HA 0.01 -0.05 0.37 -0.75 4.63 4.21 2dbmA18 HIS 67 HB2 0.01 0.03 0.11 -0.04 3.26 3.37 2dbmA18 HIS 67 HB3 0.01 -0.01 0.09 -0.04 3.20 3.25 2dbmA18 HIS 67 HD2 0.01 -0.00 0.05 -0.04 6.97 6.98 2dbmA18 HIS 67 HE1 0.00 -0.01 0.04 -0.04 7.75 7.75 2dbmA18 SER 68 H 0.09 -0.02 0.16 -0.55 8.46 8.15 2dbmA18 SER 68 HA 0.05 0.10 0.36 -0.75 4.49 4.24 2dbmA18 SER 68 HB2 0.05 -0.04 0.04 -0.04 3.95 3.95 2dbmA18 SER 68 HB3 0.03 -0.00 0.15 -0.04 3.93 4.06 2dbmA18 GLY 69 H 0.03 0.20 0.21 -0.55 8.43 8.34 2dbmA18 GLY 69 HA2 0.03 0.20 0.75 -0.51 4.01 4.48 2dbmA18 GLY 69 HA3 0.03 0.01 0.33 -0.51 4.01 3.87 2dbmA18 PRO 70 HA 0.01 0.12 0.34 -0.51 4.44 4.39 2dbmA18 PRO 70 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 2dbmA18 PRO 70 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2dbmA18 PRO 70 HG2 0.01 0.04 0.00 -0.04 2.03 2.04 2dbmA18 PRO 70 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 2dbmA18 PRO 70 HD2 0.02 0.12 0.23 -0.04 3.68 4.00 2dbmA18 PRO 70 HD3 0.01 0.17 0.13 -0.04 3.65 3.92 2dbmA18 SER 71 H 0.02 0.03 -0.47 -0.55 8.46 7.49 2dbmA18 SER 71 HA 0.01 0.01 0.30 -0.75 4.49 4.05 2dbmA18 SER 71 HB2 0.02 0.00 0.01 -0.04 3.95 3.94 2dbmA18 SER 71 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 2dbmA18 SER 72 H 0.02 0.23 -0.23 -0.55 8.46 7.92 2dbmA18 SER 72 HA 0.01 0.15 0.84 -0.75 4.49 4.73 2dbmA18 SER 72 HB2 0.01 -0.05 0.03 -0.04 3.95 3.90 2dbmA18 SER 72 HB3 0.01 0.02 -0.15 -0.04 3.93 3.77 2dbmA18 GLY 73 H 0.00 0.13 0.05 -0.55 8.43 8.07 2dbmA18 GLY 73 HA2 0.00 0.25 0.68 -0.51 4.01 4.43 2dbmA18 GLY 73 HA3 0.00 0.05 0.15 -0.51 4.01 3.70