============================================================================= 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 -11.272 -9.161 2.175 -99.200 -91.000 PHE 16 1.000 -5.813 -5.682 -7.034 -99.200 -91.000 PHE 26 1.000 -3.616 -5.818 -1.987 -99.200 -91.000 TRP 42 1.040 -6.439 3.597 -6.375 -99.200 -91.000 TRP6 42 1.020 -6.198 1.572 -7.562 -99.200 -91.000 TYR 43 0.840 -2.187 5.208 0.891 -99.200 -91.000 HIS 48 0.900 6.238 -10.288 -3.204 -99.200 -91.000 HIS 50 0.900 8.224 -7.127 -9.558 -99.200 -91.000 PHE 53 1.000 0.982 3.966 -9.517 -99.200 -91.000 PHE 54 1.000 0.029 -0.408 -2.120 -99.200 -91.000 TYR 58 0.840 -9.371 -5.594 -2.108 -99.200 -91.000 HIS 67 0.900 0.955 17.723 6.214 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbmA14 GLY 1 HA2 -0.01 -0.04 0.16 -0.51 4.01 3.61 2dbmA14 GLY 1 HA3 -0.01 -0.03 0.19 -0.51 4.01 3.66 2dbmA14 SER 2 H -0.01 0.10 0.06 -0.55 8.46 8.06 2dbmA14 SER 2 HA -0.01 -0.01 0.33 -0.75 4.49 4.04 2dbmA14 SER 2 HB2 -0.01 0.01 -0.00 -0.04 3.95 3.91 2dbmA14 SER 2 HB3 -0.01 -0.13 -0.05 -0.04 3.93 3.69 2dbmA14 SER 3 H -0.01 0.05 0.18 -0.55 8.46 8.13 2dbmA14 SER 3 HA -0.01 0.26 0.86 -0.75 4.49 4.85 2dbmA14 SER 3 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.02 2dbmA14 SER 3 HB3 -0.01 0.07 0.07 -0.04 3.93 4.02 2dbmA14 GLY 4 H -0.01 -0.01 -0.07 -0.55 8.43 7.79 2dbmA14 GLY 4 HA2 -0.01 0.09 0.50 -0.51 4.01 4.08 2dbmA14 GLY 4 HA3 -0.01 0.08 0.36 -0.51 4.01 3.92 2dbmA14 SER 5 H -0.01 0.21 -0.06 -0.55 8.46 8.05 2dbmA14 SER 5 HA -0.01 0.26 0.80 -0.75 4.49 4.78 2dbmA14 SER 5 HB2 -0.01 0.02 0.04 -0.04 3.95 3.96 2dbmA14 SER 5 HB3 -0.01 0.06 0.11 -0.04 3.93 4.05 2dbmA14 SER 6 H -0.01 0.08 -0.22 -0.55 8.46 7.78 2dbmA14 SER 6 HA -0.00 0.05 0.50 -0.75 4.49 4.28 2dbmA14 SER 6 HB2 -0.00 0.01 0.15 -0.04 3.95 4.06 2dbmA14 SER 6 HB3 -0.00 0.04 0.03 -0.04 3.93 3.96 2dbmA14 GLY 7 H -0.00 0.21 0.28 -0.55 8.43 8.37 2dbmA14 GLY 7 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 2dbmA14 GLY 7 HA3 -0.00 0.22 0.84 -0.51 4.01 4.57 2dbmA14 PRO 8 HA -0.02 0.00 0.49 -0.51 4.44 4.41 2dbmA14 PRO 8 HB2 -0.04 0.02 0.01 -0.04 2.28 2.23 2dbmA14 PRO 8 HB3 -0.02 0.06 -0.04 -0.04 2.02 1.97 2dbmA14 PRO 8 HG2 -0.01 0.17 0.23 -0.04 2.03 2.38 2dbmA14 PRO 8 HG3 -0.01 0.03 0.12 -0.04 2.03 2.12 2dbmA14 PRO 8 HD2 0.00 0.13 0.26 -0.04 3.68 4.03 2dbmA14 PRO 8 HD3 -0.00 0.08 0.18 -0.04 3.65 3.87 2dbmA14 CYS 9 H -0.01 0.14 0.32 -0.55 8.50 8.40 2dbmA14 CYS 9 HA 0.01 0.19 0.75 -0.75 4.58 4.78 2dbmA14 CYS 9 HB2 -0.01 -0.02 -0.08 -0.04 2.97 2.83 2dbmA14 CYS 9 HB3 -0.00 -0.05 -0.12 -0.04 2.97 2.75 2dbmA14 CYS 10 H 0.02 0.37 0.14 -0.55 8.50 8.49 2dbmA14 CYS 10 HA 0.01 0.03 0.87 -0.75 4.58 4.74 2dbmA14 CYS 10 HB2 0.08 0.24 -0.11 -0.04 2.97 3.14 2dbmA14 CYS 10 HB3 0.05 -0.05 -0.17 -0.04 2.97 2.76 2dbmA14 ARG 11 H -0.02 0.37 0.22 -0.55 8.46 8.48 2dbmA14 ARG 11 HA -0.06 0.17 0.83 -0.75 4.34 4.53 2dbmA14 ARG 11 HB2 -0.03 -0.02 -0.01 -0.04 1.90 1.80 2dbmA14 ARG 11 HB3 -0.04 -0.05 0.09 -0.04 1.80 1.76 2dbmA14 ARG 11 HG2 -0.07 0.23 -0.18 -0.04 1.67 1.61 2dbmA14 ARG 11 HG3 -0.05 0.28 0.03 -0.04 1.67 1.89 2dbmA14 ARG 11 HD2 -0.04 -0.02 0.05 -0.04 3.22 3.17 2dbmA14 ARG 11 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.11 2dbmA14 ALA 12 H -0.12 0.35 -0.03 -0.55 8.40 8.06 2dbmA14 ALA 12 HA -0.35 0.10 0.56 -0.75 4.34 3.90 2dbmA14 ALA 12 HB3 -0.40 0.03 -0.18 -0.04 1.41 0.82 2dbmA14 LEU 13 H -0.16 0.38 0.29 -0.55 8.37 8.33 2dbmA14 LEU 13 HA -0.16 0.14 0.96 -0.75 4.35 4.53 2dbmA14 LEU 13 HB2 0.08 0.13 0.22 -0.04 1.64 2.04 2dbmA14 LEU 13 HB3 -0.24 -0.07 0.06 -0.04 1.64 1.34 2dbmA14 LEU 13 HG -0.06 -0.03 -0.16 -0.04 1.64 1.35 2dbmA14 LEU 13 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 2dbmA14 LEU 13 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 2dbmA14 TYR 14 H 0.10 0.09 0.19 -0.55 8.29 8.12 2dbmA14 TYR 14 HA 0.05 0.23 0.91 -0.75 4.56 4.99 2dbmA14 TYR 14 HB2 0.10 -0.02 -0.01 -0.04 3.06 3.10 2dbmA14 TYR 14 HB3 0.03 0.01 0.09 -0.04 2.98 3.07 2dbmA14 TYR 14 HD2 0.21 -0.02 0.01 -0.04 7.15 7.32 2dbmA14 TYR 14 HE2 0.06 0.01 -0.01 -0.04 6.85 6.87 2dbmA14 ASP 15 H 0.20 0.17 0.14 -0.55 8.40 8.37 2dbmA14 ASP 15 HA 0.18 0.13 0.77 -0.75 4.63 4.96 2dbmA14 ASP 15 HB2 0.04 0.09 0.05 -0.04 2.71 2.85 2dbmA14 ASP 15 HB3 0.08 -0.04 0.12 -0.04 2.70 2.81 2dbmA14 PHE 16 H 0.06 0.43 0.26 -0.55 8.34 8.53 2dbmA14 PHE 16 HA -0.23 0.17 0.94 -0.75 4.62 4.74 2dbmA14 PHE 16 HB2 -0.57 -0.01 -0.13 -0.04 3.15 2.41 2dbmA14 PHE 16 HB3 -1.63 -0.06 0.08 -0.04 3.06 1.41 2dbmA14 PHE 16 HD2 -0.44 0.02 0.01 -0.04 7.28 6.83 2dbmA14 PHE 16 HE2 0.05 0.03 -0.04 -0.04 7.38 7.38 2dbmA14 PHE 16 HZ 0.14 -0.07 -0.01 -0.04 7.32 7.34 2dbmA14 GLU 17 H -0.86 0.19 0.14 -0.55 8.60 7.52 2dbmA14 GLU 17 HA -0.47 0.22 0.91 -0.75 4.29 4.20 2dbmA14 GLU 17 HB2 -0.27 -0.05 -0.00 -0.04 2.09 1.73 2dbmA14 GLU 17 HB3 -0.25 0.09 -0.12 -0.04 1.99 1.67 2dbmA14 GLU 17 HG2 -0.19 0.09 -0.05 -0.04 2.34 2.15 2dbmA14 GLU 17 HG3 -0.16 -0.05 -0.28 -0.04 2.34 1.81 2dbmA14 PRO 18 HA -0.22 -0.01 0.33 -0.51 4.44 4.04 2dbmA14 PRO 18 HB2 -0.09 0.06 -0.06 -0.04 2.28 2.15 2dbmA14 PRO 18 HB3 -0.07 0.04 -0.33 -0.04 2.02 1.61 2dbmA14 PRO 18 HG2 -0.14 0.03 0.10 -0.04 2.03 1.97 2dbmA14 PRO 18 HG3 -0.13 0.04 0.06 -0.04 2.03 1.96 2dbmA14 PRO 18 HD2 -0.24 0.10 0.17 -0.04 3.68 3.67 2dbmA14 PRO 18 HD3 -0.28 0.09 0.07 -0.04 3.65 3.49 2dbmA14 GLU 19 H -0.07 0.11 0.24 -0.55 8.60 8.33 2dbmA14 GLU 19 HA -0.06 0.16 0.67 -0.75 4.29 4.30 2dbmA14 GLU 19 HB2 -0.03 0.04 0.06 -0.04 2.09 2.12 2dbmA14 GLU 19 HB3 0.04 -0.05 0.13 -0.04 1.99 2.07 2dbmA14 GLU 19 HG2 0.01 -0.01 -0.18 -0.04 2.34 2.12 2dbmA14 GLU 19 HG3 -0.01 0.01 0.04 -0.04 2.34 2.33 2dbmA14 ASN 20 H 0.05 0.01 0.09 -0.55 8.53 8.13 2dbmA14 ASN 20 HA 0.01 0.16 0.85 -0.75 4.76 5.03 2dbmA14 ASN 20 HB2 0.07 -0.01 0.06 -0.04 2.88 2.96 2dbmA14 ASN 20 HB3 0.03 0.05 0.04 -0.04 2.79 2.86 2dbmA14 ASN 20 HD21 0.07 0.01 -0.00 -0.04 7.03 7.07 2dbmA14 ASN 20 HD22 0.05 0.00 -0.02 -0.04 7.74 7.73 2dbmA14 GLU 21 H -0.00 0.08 0.11 -0.55 8.60 8.23 2dbmA14 GLU 21 HA -0.03 0.05 0.31 -0.75 4.29 3.87 2dbmA14 GLU 21 HB2 -0.01 -0.00 0.07 -0.04 2.09 2.10 2dbmA14 GLU 21 HB3 -0.02 -0.01 0.08 -0.04 1.99 2.00 2dbmA14 GLU 21 HG2 -0.02 0.03 0.06 -0.04 2.34 2.37 2dbmA14 GLU 21 HG3 -0.01 -0.00 0.10 -0.04 2.34 2.38 2dbmA14 GLY 22 H -0.05 0.10 0.16 -0.55 8.43 8.10 2dbmA14 GLY 22 HA2 -0.11 0.03 0.37 -0.51 4.01 3.79 2dbmA14 GLY 22 HA3 -0.07 0.03 0.43 -0.51 4.01 3.89 2dbmA14 GLU 23 H -0.04 0.12 -0.03 -0.55 8.60 8.10 2dbmA14 GLU 23 HA 0.12 0.16 0.90 -0.75 4.29 4.73 2dbmA14 GLU 23 HB2 0.04 0.13 -0.02 -0.04 2.09 2.21 2dbmA14 GLU 23 HB3 0.18 -0.06 -0.06 -0.04 1.99 2.02 2dbmA14 GLU 23 HG2 0.23 0.07 -0.00 -0.04 2.34 2.59 2dbmA14 GLU 23 HG3 0.09 0.30 -0.39 -0.04 2.34 2.31 2dbmA14 LEU 24 H 0.25 0.49 0.09 -0.55 8.37 8.65 2dbmA14 LEU 24 HA 0.04 0.14 0.85 -0.75 4.35 4.63 2dbmA14 LEU 24 HB2 0.13 -0.12 -0.18 -0.04 1.64 1.44 2dbmA14 LEU 24 HB3 0.32 0.08 -0.29 -0.04 1.64 1.71 2dbmA14 LEU 24 HG 0.07 0.12 -0.42 -0.04 1.64 1.37 2dbmA14 LEU 24 HD13 0.12 -0.01 -0.07 -0.04 0.93 0.93 2dbmA14 LEU 24 HD23 0.04 0.02 -0.18 -0.04 0.89 0.73 2dbmA14 GLY 25 H -0.01 0.16 0.12 -0.55 8.43 8.14 2dbmA14 GLY 25 HA2 -0.23 0.09 0.68 -0.51 4.01 4.04 2dbmA14 GLY 25 HA3 -0.19 0.06 0.32 -0.51 4.01 3.69 2dbmA14 PHE 26 H -0.64 0.17 0.20 -0.55 8.34 7.52 2dbmA14 PHE 26 HA 0.03 0.21 0.86 -0.75 4.62 4.96 2dbmA14 PHE 26 HB2 -0.03 0.03 0.03 -0.04 3.15 3.14 2dbmA14 PHE 26 HB3 -0.11 0.06 -0.15 -0.04 3.06 2.82 2dbmA14 PHE 26 HD2 -0.01 0.03 -0.28 -0.04 7.28 6.98 2dbmA14 PHE 26 HE2 -0.01 0.05 -0.12 -0.04 7.38 7.26 2dbmA14 PHE 26 HZ -0.09 -0.07 -0.09 -0.04 7.32 7.03 2dbmA14 LYS 27 H 0.21 0.24 0.12 -0.55 8.42 8.44 2dbmA14 LYS 27 HA 0.17 0.12 0.92 -0.75 4.32 4.77 2dbmA14 LYS 27 HB2 0.09 -0.03 0.04 -0.04 1.87 1.93 2dbmA14 LYS 27 HB3 0.07 0.05 -0.01 -0.04 1.79 1.86 2dbmA14 LYS 27 HG2 0.10 -0.02 -0.60 -0.04 1.46 0.89 2dbmA14 LYS 27 HG3 0.09 0.01 -0.10 -0.04 1.46 1.41 2dbmA14 LYS 27 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 2dbmA14 LYS 27 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.65 2dbmA14 LYS 27 HE2 0.02 -0.07 0.01 -0.04 2.99 2.91 2dbmA14 LYS 27 HE3 0.07 0.22 0.17 -0.04 2.99 3.40 2dbmA14 GLU 28 H 0.08 0.10 -0.13 -0.55 8.60 8.11 2dbmA14 GLU 28 HA -0.04 -0.02 -0.14 -0.75 4.29 3.33 2dbmA14 GLU 28 HB2 -0.01 -0.06 -0.23 -0.04 2.09 1.75 2dbmA14 GLU 28 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 2dbmA14 GLU 28 HG2 -0.06 0.01 -0.35 -0.04 2.34 1.90 2dbmA14 GLU 28 HG3 -0.13 0.27 -0.08 -0.04 2.34 2.37 2dbmA14 GLY 29 H -0.07 0.43 0.10 -0.55 8.43 8.34 2dbmA14 GLY 29 HA2 -0.04 0.02 0.41 -0.51 4.01 3.88 2dbmA14 GLY 29 HA3 -0.02 0.15 0.77 -0.51 4.01 4.39 2dbmA14 ASP 30 H 0.00 0.46 -0.46 -0.55 8.40 7.86 2dbmA14 ASP 30 HA -0.01 -0.02 0.46 -0.75 4.63 4.30 2dbmA14 ASP 30 HB2 0.05 0.05 0.23 -0.04 2.71 3.00 2dbmA14 ASP 30 HB3 0.01 0.02 -0.00 -0.04 2.70 2.69 2dbmA14 ILE 31 H -0.03 0.08 0.28 -0.55 8.25 8.02 2dbmA14 ILE 31 HA -0.05 0.24 0.87 -0.75 4.18 4.48 2dbmA14 ILE 31 HB -0.03 -0.07 0.14 -0.04 1.89 1.89 2dbmA14 ILE 31 HG12 -0.02 -0.04 -0.09 -0.04 1.49 1.30 2dbmA14 ILE 31 HG13 -0.03 -0.02 -0.27 -0.04 1.21 0.85 2dbmA14 ILE 31 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.69 2dbmA14 ILE 31 HD13 -0.03 -0.03 0.11 -0.04 0.88 0.89 2dbmA14 ILE 32 H -0.05 0.75 0.35 -0.55 8.25 8.74 2dbmA14 ILE 32 HA -0.08 0.11 0.97 -0.75 4.18 4.43 2dbmA14 ILE 32 HB -0.29 -0.01 0.04 -0.04 1.89 1.59 2dbmA14 ILE 32 HG12 -0.26 -0.00 -0.18 -0.04 1.49 1.01 2dbmA14 ILE 32 HG13 -0.10 0.03 -0.33 -0.04 1.21 0.76 2dbmA14 ILE 32 HG23 -0.31 0.01 -0.23 -0.04 0.93 0.36 2dbmA14 ILE 32 HD13 -0.12 -0.00 -0.09 -0.04 0.88 0.63 2dbmA14 THR 33 H -0.01 0.19 0.15 -0.55 8.28 8.06 2dbmA14 THR 33 HA 0.02 0.06 0.40 -0.75 4.39 4.12 2dbmA14 THR 33 HB 0.04 -0.18 0.15 -0.04 4.32 4.29 2dbmA14 THR 33 HG23 0.03 0.05 -0.01 -0.04 1.22 1.24 2dbmA14 LEU 34 H 0.04 0.46 0.35 -0.55 8.37 8.67 2dbmA14 LEU 34 HA 0.14 0.20 1.03 -0.75 4.35 4.97 2dbmA14 LEU 34 HB2 -0.02 0.20 0.02 -0.04 1.64 1.80 2dbmA14 LEU 34 HB3 -0.07 -0.06 -0.06 -0.04 1.64 1.40 2dbmA14 LEU 34 HG 0.06 0.03 -0.27 -0.04 1.64 1.42 2dbmA14 LEU 34 HD13 -0.10 -0.04 -0.38 -0.04 0.93 0.37 2dbmA14 LEU 34 HD23 -0.06 -0.00 -0.13 -0.04 0.89 0.66 2dbmA14 THR 35 H 0.11 0.71 0.41 -0.55 8.28 8.96 2dbmA14 THR 35 HA 0.04 0.20 1.00 -0.75 4.39 4.88 2dbmA14 THR 35 HB 0.07 -0.01 -0.05 -0.04 4.32 4.28 2dbmA14 THR 35 HG23 0.07 -0.01 -0.19 -0.04 1.22 1.05 2dbmA14 ASN 36 H 0.10 0.28 0.28 -0.55 8.53 8.64 2dbmA14 ASN 36 HA 0.04 0.19 0.60 -0.75 4.76 4.83 2dbmA14 ASN 36 HB2 0.07 -0.08 -0.16 -0.04 2.88 2.67 2dbmA14 ASN 36 HB3 0.05 0.04 0.01 -0.04 2.79 2.84 2dbmA14 ASN 36 HD21 0.05 -0.08 -0.16 -0.04 7.03 6.79 2dbmA14 ASN 36 HD22 0.03 0.00 -0.06 -0.04 7.74 7.67 2dbmA14 GLN 37 H 0.06 0.27 0.15 -0.55 8.47 8.40 2dbmA14 GLN 37 HA 0.16 0.03 1.04 -0.75 4.36 4.84 2dbmA14 GLN 37 HB2 0.37 -0.02 -0.01 -0.04 2.15 2.45 2dbmA14 GLN 37 HB3 0.12 0.02 0.09 -0.04 2.02 2.21 2dbmA14 GLN 37 HG2 0.03 -0.04 -0.32 -0.04 2.40 2.03 2dbmA14 GLN 37 HG3 0.05 0.24 0.18 -0.04 2.39 2.82 2dbmA14 GLN 37 HE21 -0.14 -0.03 -0.06 -0.04 6.97 6.70 2dbmA14 GLN 37 HE22 0.05 -0.07 0.01 -0.04 7.69 7.64 2dbmA14 ILE 38 H -0.05 0.08 0.06 -0.55 8.25 7.79 2dbmA14 ILE 38 HA -0.11 0.22 0.86 -0.75 4.18 4.40 2dbmA14 ILE 38 HB -0.51 -0.07 0.02 -0.04 1.89 1.29 2dbmA14 ILE 38 HG12 -0.49 0.01 -0.09 -0.04 1.49 0.88 2dbmA14 ILE 38 HG13 -0.15 0.08 -0.23 -0.04 1.21 0.87 2dbmA14 ILE 38 HG23 -0.37 -0.00 -0.12 -0.04 0.93 0.40 2dbmA14 ILE 38 HD13 -0.12 -0.00 -0.26 -0.04 0.88 0.46 2dbmA14 ASP 39 H -0.09 0.02 0.10 -0.55 8.40 7.88 2dbmA14 ASP 39 HA -0.09 0.28 0.85 -0.75 4.63 4.92 2dbmA14 ASP 39 HB2 0.22 -0.18 0.09 -0.04 2.71 2.79 2dbmA14 ASP 39 HB3 -0.08 -0.00 0.17 -0.04 2.70 2.75 2dbmA14 GLU 40 H 0.03 0.14 0.17 -0.55 8.60 8.39 2dbmA14 GLU 40 HA -0.02 0.25 0.62 -0.75 4.29 4.39 2dbmA14 GLU 40 HB2 0.02 -0.05 0.12 -0.04 2.09 2.13 2dbmA14 GLU 40 HB3 -0.00 0.04 0.08 -0.04 1.99 2.07 2dbmA14 GLU 40 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 2dbmA14 GLU 40 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 2dbmA14 ASN 41 H 0.18 -0.05 -0.06 -0.55 8.53 8.06 2dbmA14 ASN 41 HA -0.20 0.29 0.84 -0.75 4.76 4.94 2dbmA14 ASN 41 HB2 0.10 -0.03 0.04 -0.04 2.88 2.95 2dbmA14 ASN 41 HB3 -0.26 -0.11 0.20 -0.04 2.79 2.58 2dbmA14 ASN 41 HD21 0.02 -0.07 -0.12 -0.04 7.03 6.82 2dbmA14 ASN 41 HD22 -0.02 0.05 -0.06 -0.04 7.74 7.67 2dbmA14 TRP 42 H 0.05 0.08 -0.21 -0.55 7.97 7.34 2dbmA14 TRP 42 HA -0.30 0.38 1.00 -0.75 4.62 4.95 2dbmA14 TRP 42 HB2 -0.19 -0.18 0.04 -0.04 3.23 2.87 2dbmA14 TRP 42 HB3 -0.11 0.09 0.04 -0.04 3.23 3.21 2dbmA14 TRP 42 HD1 -0.13 -0.34 -0.19 -0.04 7.22 6.52 2dbmA14 TRP 42 HE1 -0.06 0.02 -0.07 -0.04 10.20 10.05 2dbmA14 TRP 42 HE3 0.12 -0.00 -0.37 -0.04 7.59 7.30 2dbmA14 TRP 42 HZ2 -0.00 0.00 -0.03 -0.04 7.44 7.37 2dbmA14 TRP 42 HZ3 0.16 0.11 -0.08 -0.04 7.13 7.27 2dbmA14 TRP 42 HH2 0.07 0.01 -0.02 -0.04 7.19 7.20 2dbmA14 TYR 43 H -0.31 0.51 0.34 -0.55 8.29 8.28 2dbmA14 TYR 43 HA -0.09 0.13 1.03 -0.75 4.56 4.87 2dbmA14 TYR 43 HB2 -0.72 0.04 -0.04 -0.04 3.06 2.30 2dbmA14 TYR 43 HB3 -0.17 0.06 0.08 -0.04 2.98 2.90 2dbmA14 TYR 43 HD2 -0.04 0.01 -0.05 -0.04 7.15 7.04 2dbmA14 TYR 43 HE2 -0.01 0.01 -0.11 -0.04 6.85 6.71 2dbmA14 GLU 44 H 0.16 0.54 0.42 -0.55 8.60 9.18 2dbmA14 GLU 44 HA 0.38 0.25 0.98 -0.75 4.29 5.15 2dbmA14 GLU 44 HB2 0.32 -0.06 -0.17 -0.04 2.09 2.13 2dbmA14 GLU 44 HB3 0.18 0.02 0.05 -0.04 1.99 2.20 2dbmA14 GLU 44 HG2 0.24 -0.02 -0.14 -0.04 2.34 2.38 2dbmA14 GLU 44 HG3 0.23 0.03 -0.24 -0.04 2.34 2.32 2dbmA14 GLY 45 H 0.40 0.35 0.23 -0.55 8.43 8.87 2dbmA14 GLY 45 HA2 0.18 -0.02 0.37 -0.51 4.01 4.03 2dbmA14 GLY 45 HA3 0.28 0.49 0.32 -0.51 4.01 4.59 2dbmA14 MET 46 H 0.09 0.19 0.06 -0.55 8.47 8.26 2dbmA14 MET 46 HA 0.08 0.36 1.07 -0.75 4.52 5.28 2dbmA14 MET 46 HB2 0.04 -0.01 0.08 -0.04 2.15 2.22 2dbmA14 MET 46 HB3 0.02 -0.05 -0.06 -0.04 2.03 1.89 2dbmA14 MET 46 HG2 0.05 0.02 -0.19 -0.04 2.63 2.46 2dbmA14 MET 46 HG3 0.07 -0.01 -0.27 -0.04 2.56 2.30 2dbmA14 MET 46 HE3 0.04 0.00 -0.09 -0.04 2.10 2.02 2dbmA14 LEU 47 H 0.06 0.83 0.29 -0.55 8.37 9.00 2dbmA14 LEU 47 HA -0.09 0.08 0.86 -0.75 4.35 4.45 2dbmA14 LEU 47 HB2 -0.06 0.01 -0.18 -0.04 1.64 1.37 2dbmA14 LEU 47 HB3 0.04 0.04 0.01 -0.04 1.64 1.69 2dbmA14 LEU 47 HG -0.19 -0.02 -0.14 -0.04 1.64 1.25 2dbmA14 LEU 47 HD13 -0.18 -0.01 0.06 -0.04 0.93 0.76 2dbmA14 LEU 47 HD23 0.08 0.02 -0.07 -0.04 0.89 0.88 2dbmA14 HIS 48 H -0.23 0.19 0.16 -0.55 8.41 7.98 2dbmA14 HIS 48 HA -0.07 0.04 0.35 -0.75 4.63 4.20 2dbmA14 HIS 48 HB2 0.06 0.24 -0.08 -0.04 3.26 3.44 2dbmA14 HIS 48 HB3 -0.01 0.01 0.23 -0.04 3.20 3.38 2dbmA14 HIS 48 HD2 -0.02 0.00 0.05 -0.04 6.97 6.96 2dbmA14 HIS 48 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 2dbmA14 GLY 49 H -0.08 0.04 -0.17 -0.55 8.43 7.68 2dbmA14 GLY 49 HA2 -0.09 -0.01 0.22 -0.51 4.01 3.62 2dbmA14 GLY 49 HA3 -0.22 0.08 0.36 -0.51 4.01 3.72 2dbmA14 HIS 50 H -0.02 0.12 -0.60 -0.55 8.41 7.36 2dbmA14 HIS 50 HA 0.02 0.15 0.86 -0.75 4.63 4.90 2dbmA14 HIS 50 HB2 0.05 0.17 0.04 -0.04 3.26 3.47 2dbmA14 HIS 50 HB3 0.02 -0.06 -0.01 -0.04 3.20 3.10 2dbmA14 HIS 50 HD2 0.04 -0.05 0.03 -0.04 6.97 6.95 2dbmA14 HIS 50 HE1 0.00 -0.07 0.01 -0.04 7.75 7.65 2dbmA14 SER 51 H 0.11 0.20 0.10 -0.55 8.46 8.32 2dbmA14 SER 51 HA 0.11 0.37 1.14 -0.75 4.49 5.36 2dbmA14 SER 51 HB2 0.07 -0.04 -0.08 -0.04 3.95 3.85 2dbmA14 SER 51 HB3 0.04 -0.03 0.13 -0.04 3.93 4.04 2dbmA14 GLY 52 H 0.14 0.38 0.19 -0.55 8.43 8.60 2dbmA14 GLY 52 HA2 -0.39 0.13 0.61 -0.51 4.01 3.85 2dbmA14 GLY 52 HA3 -0.04 0.00 0.08 -0.51 4.01 3.55 2dbmA14 PHE 53 H -0.48 0.20 0.14 -0.55 8.34 7.65 2dbmA14 PHE 53 HA 0.23 0.42 0.95 -0.75 4.62 5.46 2dbmA14 PHE 53 HB2 0.24 0.01 0.07 -0.04 3.15 3.42 2dbmA14 PHE 53 HB3 0.20 -0.03 0.10 -0.04 3.06 3.29 2dbmA14 PHE 53 HD2 0.03 0.06 -0.06 -0.04 7.28 7.27 2dbmA14 PHE 53 HE2 0.01 0.01 -0.05 -0.04 7.38 7.31 2dbmA14 PHE 53 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2dbmA14 PHE 54 H -0.02 0.38 0.37 -0.55 8.34 8.52 2dbmA14 PHE 54 HA 0.32 0.17 0.83 -0.75 4.62 5.18 2dbmA14 PHE 54 HB2 0.47 0.03 0.02 -0.04 3.15 3.63 2dbmA14 PHE 54 HB3 0.33 0.16 -0.12 -0.04 3.06 3.39 2dbmA14 PHE 54 HD2 0.27 0.10 -0.22 -0.04 7.28 7.38 2dbmA14 PHE 54 HE2 0.21 -0.03 -0.19 -0.04 7.38 7.33 2dbmA14 PHE 54 HZ 0.17 0.14 -0.27 -0.04 7.32 7.32 2dbmA14 PRO 55 HA -1.19 0.19 0.59 -0.51 4.44 3.52 2dbmA14 PRO 55 HB2 -0.38 -0.11 0.01 -0.04 2.28 1.76 2dbmA14 PRO 55 HB3 -1.02 0.05 0.12 -0.04 2.02 1.14 2dbmA14 PRO 55 HG2 0.29 -0.02 0.03 -0.04 2.03 2.28 2dbmA14 PRO 55 HG3 -0.58 0.07 0.05 -0.04 2.03 1.53 2dbmA14 PRO 55 HD2 0.20 0.16 0.22 -0.04 3.68 4.21 2dbmA14 PRO 55 HD3 -0.48 0.16 0.18 -0.04 3.65 3.47 2dbmA14 ILE 56 H -0.45 0.34 0.35 -0.55 8.25 7.94 2dbmA14 ILE 56 HA -0.01 0.25 0.79 -0.75 4.18 4.46 2dbmA14 ILE 56 HB -0.22 -0.05 0.12 -0.04 1.89 1.69 2dbmA14 ILE 56 HG12 -0.45 0.03 -0.22 -0.04 1.49 0.81 2dbmA14 ILE 56 HG13 -0.54 0.10 -0.41 -0.04 1.21 0.32 2dbmA14 ILE 56 HG23 0.03 0.05 -0.06 -0.04 0.93 0.91 2dbmA14 ILE 56 HD13 -0.70 0.00 -0.26 -0.04 0.88 -0.12 2dbmA14 ASN 57 H -0.26 0.06 0.14 -0.55 8.53 7.92 2dbmA14 ASN 57 HA -0.12 0.12 0.31 -0.75 4.76 4.32 2dbmA14 ASN 57 HB2 -0.34 -0.06 0.09 -0.04 2.88 2.52 2dbmA14 ASN 57 HB3 -0.30 0.04 0.03 -0.04 2.79 2.52 2dbmA14 ASN 57 HD21 -0.11 0.03 0.06 -0.04 7.03 6.98 2dbmA14 ASN 57 HD22 -0.09 0.01 0.02 -0.04 7.74 7.64 2dbmA14 TYR 58 H -0.05 -0.07 -1.09 -0.55 8.29 6.53 2dbmA14 TYR 58 HA 0.07 0.16 0.74 -0.75 4.56 4.77 2dbmA14 TYR 58 HB2 0.08 0.04 -0.10 -0.04 3.06 3.03 2dbmA14 TYR 58 HB3 -0.11 -0.04 -0.10 -0.04 2.98 2.68 2dbmA14 TYR 58 HD2 0.09 -0.01 -0.03 -0.04 7.15 7.16 2dbmA14 TYR 58 HE2 -0.18 0.01 -0.05 -0.04 6.85 6.58 2dbmA14 VAL 59 H 0.00 0.10 -0.12 -0.55 8.24 7.66 2dbmA14 VAL 59 HA -0.13 0.15 1.08 -0.75 4.13 4.47 2dbmA14 VAL 59 HB -0.04 0.05 -0.36 -0.04 2.12 1.72 2dbmA14 VAL 59 HG13 -0.52 -0.06 -0.26 -0.04 0.97 0.09 2dbmA14 VAL 59 HG23 0.29 0.00 -0.01 -0.04 0.95 1.19 2dbmA14 GLU 60 H -0.04 0.48 0.23 -0.55 8.60 8.73 2dbmA14 GLU 60 HA 0.02 0.12 0.57 -0.75 4.29 4.24 2dbmA14 GLU 60 HB2 -0.02 0.03 0.03 -0.04 2.09 2.09 2dbmA14 GLU 60 HB3 -0.01 -0.06 -0.03 -0.04 1.99 1.84 2dbmA14 GLU 60 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 2dbmA14 GLU 60 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 2dbmA14 ILE 61 H 0.03 0.17 0.13 -0.55 8.25 8.03 2dbmA14 ILE 61 HA 0.02 0.15 0.90 -0.75 4.18 4.49 2dbmA14 ILE 61 HB 0.04 -0.01 0.09 -0.04 1.89 1.97 2dbmA14 ILE 61 HG12 0.15 0.04 -0.09 -0.04 1.49 1.55 2dbmA14 ILE 61 HG13 0.17 -0.01 -0.08 -0.04 1.21 1.25 2dbmA14 ILE 61 HG23 -0.03 -0.02 -0.29 -0.04 0.93 0.56 2dbmA14 ILE 61 HD13 0.08 0.03 -0.25 -0.04 0.88 0.71 2dbmA14 LEU 62 H -0.00 0.29 0.24 -0.55 8.37 8.35 2dbmA14 LEU 62 HA -0.00 0.17 0.78 -0.75 4.35 4.54 2dbmA14 LEU 62 HB2 -0.01 0.04 0.09 -0.04 1.64 1.72 2dbmA14 LEU 62 HB3 -0.01 0.00 0.05 -0.04 1.64 1.64 2dbmA14 LEU 62 HG -0.01 -0.03 -0.08 -0.04 1.64 1.49 2dbmA14 LEU 62 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 2dbmA14 LEU 62 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.74 2dbmA14 VAL 63 H -0.02 0.21 0.16 -0.55 8.24 8.04 2dbmA14 VAL 63 HA -0.01 0.18 0.95 -0.75 4.13 4.50 2dbmA14 VAL 63 HB -0.02 -0.16 0.24 -0.04 2.12 2.15 2dbmA14 VAL 63 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.78 2dbmA14 VAL 63 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 2dbmA14 ALA 64 H -0.01 0.17 0.03 -0.55 8.40 8.04 2dbmA14 ALA 64 HA -0.03 -0.02 0.38 -0.75 4.34 3.92 2dbmA14 ALA 64 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 2dbmA14 LEU 65 H -0.06 0.04 0.14 -0.55 8.37 7.94 2dbmA14 LEU 65 HA -0.03 0.08 0.31 -0.75 4.35 3.96 2dbmA14 LEU 65 HB2 -0.03 -0.07 -0.02 -0.04 1.64 1.49 2dbmA14 LEU 65 HB3 -0.02 0.11 -0.02 -0.04 1.64 1.67 2dbmA14 LEU 65 HG -0.16 -0.00 0.02 -0.04 1.64 1.46 2dbmA14 LEU 65 HD13 -0.24 -0.02 -0.12 -0.04 0.93 0.52 2dbmA14 LEU 65 HD23 -0.06 0.01 -0.15 -0.04 0.89 0.64 2dbmA14 PRO 66 HA 0.04 0.03 0.45 -0.51 4.44 4.45 2dbmA14 PRO 66 HB2 0.02 0.03 -0.05 -0.04 2.28 2.25 2dbmA14 PRO 66 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 2dbmA14 PRO 66 HG2 0.00 0.02 0.12 -0.04 2.03 2.13 2dbmA14 PRO 66 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2dbmA14 PRO 66 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 2dbmA14 PRO 66 HD3 -0.00 0.13 0.18 -0.04 3.65 3.92 2dbmA14 HIS 67 H 0.13 0.12 0.18 -0.55 8.41 8.29 2dbmA14 HIS 67 HA 0.01 0.03 0.36 -0.75 4.63 4.28 2dbmA14 HIS 67 HB2 0.00 0.02 0.16 -0.04 3.26 3.40 2dbmA14 HIS 67 HB3 0.00 -0.04 0.18 -0.04 3.20 3.30 2dbmA14 HIS 67 HD2 0.01 0.02 0.01 -0.04 6.97 6.96 2dbmA14 HIS 67 HE1 0.00 -0.03 -0.05 -0.04 7.75 7.63 2dbmA14 SER 68 H -0.15 0.26 0.33 -0.55 8.46 8.36 2dbmA14 SER 68 HA -0.14 0.06 0.56 -0.75 4.49 4.21 2dbmA14 SER 68 HB2 -0.04 0.07 -0.02 -0.04 3.95 3.92 2dbmA14 SER 68 HB3 -0.04 -0.15 0.13 -0.04 3.93 3.82 2dbmA14 GLY 69 H -0.07 0.09 0.07 -0.55 8.43 7.97 2dbmA14 GLY 69 HA2 -0.04 0.05 0.34 -0.51 4.01 3.85 2dbmA14 GLY 69 HA3 -0.07 0.24 0.93 -0.51 4.01 4.60 2dbmA14 PRO 70 HA -0.02 0.04 0.48 -0.51 4.44 4.43 2dbmA14 PRO 70 HB2 -0.01 0.06 0.07 -0.04 2.28 2.36 2dbmA14 PRO 70 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 2dbmA14 PRO 70 HG2 -0.01 0.06 0.13 -0.04 2.03 2.17 2dbmA14 PRO 70 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 2dbmA14 PRO 70 HD2 -0.02 0.15 0.18 -0.04 3.68 3.95 2dbmA14 PRO 70 HD3 -0.02 0.04 0.21 -0.04 3.65 3.84 2dbmA14 SER 71 H -0.02 0.20 0.26 -0.55 8.46 8.36 2dbmA14 SER 71 HA -0.01 0.02 0.30 -0.75 4.49 4.04 2dbmA14 SER 71 HB2 -0.01 0.19 0.01 -0.04 3.95 4.11 2dbmA14 SER 71 HB3 -0.01 -0.03 0.18 -0.04 3.93 4.03 2dbmA14 SER 72 H -0.02 0.28 -0.38 -0.55 8.46 7.78 2dbmA14 SER 72 HA -0.01 0.11 0.81 -0.75 4.49 4.64 2dbmA14 SER 72 HB2 -0.02 0.02 -0.18 -0.04 3.95 3.73 2dbmA14 SER 72 HB3 -0.03 0.02 0.01 -0.04 3.93 3.90 2dbmA14 GLY 73 H -0.01 0.14 0.03 -0.55 8.43 8.04 2dbmA14 GLY 73 HA2 -0.01 0.21 0.54 -0.51 4.01 4.24 2dbmA14 GLY 73 HA3 -0.01 0.03 0.15 -0.51 4.01 3.67