============================================================================= 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 -10.955 -9.879 2.821 -99.200 -91.000 PHE 16 1.000 -6.122 -6.158 -6.961 -99.200 -91.000 PHE 26 1.000 -3.689 -6.128 -2.171 -99.200 -91.000 TRP 42 1.040 -5.947 3.390 -6.664 -99.200 -91.000 TRP6 42 1.020 -5.516 1.393 -7.845 -99.200 -91.000 TYR 43 0.840 -2.084 5.123 0.916 -99.200 -91.000 HIS 48 0.900 6.845 -10.542 -3.510 -99.200 -91.000 HIS 50 0.900 8.163 -7.027 -9.493 -99.200 -91.000 PHE 53 1.000 1.095 4.040 -9.489 -99.200 -91.000 PHE 54 1.000 0.034 -0.430 -2.166 -99.200 -91.000 TYR 58 0.840 -9.409 -5.704 -2.174 -99.200 -91.000 HIS 67 0.900 3.262 18.320 5.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbmA11 GLY 1 HA2 -0.00 -0.05 0.20 -0.51 4.01 3.65 2dbmA11 GLY 1 HA3 -0.00 -0.03 0.19 -0.51 4.01 3.65 2dbmA11 SER 2 H -0.01 0.19 0.14 -0.55 8.46 8.24 2dbmA11 SER 2 HA -0.01 0.17 0.82 -0.75 4.49 4.72 2dbmA11 SER 2 HB2 -0.01 -0.03 -0.01 -0.04 3.95 3.86 2dbmA11 SER 2 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.84 2dbmA11 SER 3 H -0.01 0.24 0.07 -0.55 8.46 8.22 2dbmA11 SER 3 HA -0.01 0.07 0.71 -0.75 4.49 4.51 2dbmA11 SER 3 HB2 -0.01 0.00 0.06 -0.04 3.95 3.97 2dbmA11 SER 3 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 2dbmA11 GLY 4 H -0.01 0.12 -0.01 -0.55 8.43 7.99 2dbmA11 GLY 4 HA2 -0.01 0.05 0.32 -0.51 4.01 3.87 2dbmA11 GLY 4 HA3 -0.01 0.12 0.56 -0.51 4.01 4.17 2dbmA11 SER 5 H -0.01 0.10 0.12 -0.55 8.46 8.13 2dbmA11 SER 5 HA -0.01 0.07 0.56 -0.75 4.49 4.35 2dbmA11 SER 5 HB2 -0.01 0.00 0.11 -0.04 3.95 4.01 2dbmA11 SER 5 HB3 -0.01 0.09 -0.03 -0.04 3.93 3.94 2dbmA11 SER 6 H -0.01 0.15 0.21 -0.55 8.46 8.27 2dbmA11 SER 6 HA -0.00 0.12 0.91 -0.75 4.49 4.76 2dbmA11 SER 6 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.05 2dbmA11 SER 6 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 2dbmA11 GLY 7 H -0.00 0.09 0.12 -0.55 8.43 8.09 2dbmA11 GLY 7 HA2 -0.00 0.01 0.35 -0.51 4.01 3.85 2dbmA11 GLY 7 HA3 0.00 0.18 0.62 -0.51 4.01 4.30 2dbmA11 PRO 8 HA -0.02 -0.00 0.45 -0.51 4.44 4.35 2dbmA11 PRO 8 HB2 -0.05 0.01 -0.01 -0.04 2.28 2.18 2dbmA11 PRO 8 HB3 -0.03 0.05 -0.08 -0.04 2.02 1.92 2dbmA11 PRO 8 HG2 -0.01 0.17 0.20 -0.04 2.03 2.36 2dbmA11 PRO 8 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 2dbmA11 PRO 8 HD2 0.00 0.14 0.28 -0.04 3.68 4.07 2dbmA11 PRO 8 HD3 -0.00 0.08 0.18 -0.04 3.65 3.86 2dbmA11 CYS 9 H -0.02 0.15 0.27 -0.55 8.50 8.35 2dbmA11 CYS 9 HA -0.00 0.20 0.76 -0.75 4.58 4.78 2dbmA11 CYS 9 HB2 -0.01 -0.03 -0.08 -0.04 2.97 2.81 2dbmA11 CYS 9 HB3 -0.01 0.01 -0.11 -0.04 2.97 2.82 2dbmA11 CYS 10 H 0.01 0.45 0.16 -0.55 8.50 8.57 2dbmA11 CYS 10 HA -0.01 0.14 1.08 -0.75 4.58 5.04 2dbmA11 CYS 10 HB2 0.05 0.04 0.00 -0.04 2.97 3.02 2dbmA11 CYS 10 HB3 0.03 -0.04 -0.15 -0.04 2.97 2.76 2dbmA11 ARG 11 H -0.01 0.44 0.32 -0.55 8.46 8.66 2dbmA11 ARG 11 HA -0.05 0.23 0.91 -0.75 4.34 4.68 2dbmA11 ARG 11 HB2 -0.02 0.02 -0.08 -0.04 1.90 1.78 2dbmA11 ARG 11 HB3 -0.02 -0.05 0.09 -0.04 1.80 1.78 2dbmA11 ARG 11 HG2 -0.03 0.04 -0.23 -0.04 1.67 1.42 2dbmA11 ARG 11 HG3 -0.03 0.11 0.07 -0.04 1.67 1.77 2dbmA11 ARG 11 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 2dbmA11 ARG 11 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.09 2dbmA11 ALA 12 H -0.08 0.33 -0.04 -0.55 8.40 8.06 2dbmA11 ALA 12 HA -0.24 0.08 0.60 -0.75 4.34 4.03 2dbmA11 ALA 12 HB3 -0.21 0.06 -0.06 -0.04 1.41 1.16 2dbmA11 LEU 13 H 0.01 0.60 0.37 -0.55 8.37 8.81 2dbmA11 LEU 13 HA 0.00 0.12 0.78 -0.75 4.35 4.49 2dbmA11 LEU 13 HB2 0.32 0.10 0.17 -0.04 1.64 2.19 2dbmA11 LEU 13 HB3 0.23 -0.05 0.04 -0.04 1.64 1.82 2dbmA11 LEU 13 HG 0.04 0.02 -0.05 -0.04 1.64 1.60 2dbmA11 LEU 13 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.76 2dbmA11 LEU 13 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2dbmA11 TYR 14 H 0.34 0.12 0.13 -0.55 8.29 8.32 2dbmA11 TYR 14 HA 0.11 0.23 0.86 -0.75 4.56 5.00 2dbmA11 TYR 14 HB2 0.43 0.01 0.01 -0.04 3.06 3.46 2dbmA11 TYR 14 HB3 0.20 -0.05 0.16 -0.04 2.98 3.25 2dbmA11 TYR 14 HD2 0.12 -0.08 -0.13 -0.04 7.15 7.02 2dbmA11 TYR 14 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 2dbmA11 ASP 15 H 0.29 0.18 0.15 -0.55 8.40 8.47 2dbmA11 ASP 15 HA 0.24 0.11 0.84 -0.75 4.63 5.07 2dbmA11 ASP 15 HB2 0.05 0.09 0.06 -0.04 2.71 2.87 2dbmA11 ASP 15 HB3 0.09 -0.03 0.07 -0.04 2.70 2.79 2dbmA11 PHE 16 H -0.04 0.43 0.17 -0.55 8.34 8.34 2dbmA11 PHE 16 HA -0.33 0.16 0.90 -0.75 4.62 4.60 2dbmA11 PHE 16 HB2 -0.89 0.02 -0.18 -0.04 3.15 2.06 2dbmA11 PHE 16 HB3 -2.11 -0.07 0.04 -0.04 3.06 0.87 2dbmA11 PHE 16 HD2 -0.59 0.01 -0.03 -0.04 7.28 6.63 2dbmA11 PHE 16 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.21 2dbmA11 PHE 16 HZ 0.03 -0.03 -0.04 -0.04 7.32 7.25 2dbmA11 GLU 17 H -0.65 0.19 0.12 -0.55 8.60 7.71 2dbmA11 GLU 17 HA -0.47 0.23 0.96 -0.75 4.29 4.26 2dbmA11 GLU 17 HB2 -0.24 -0.05 0.03 -0.04 2.09 1.79 2dbmA11 GLU 17 HB3 -0.24 0.10 -0.10 -0.04 1.99 1.70 2dbmA11 GLU 17 HG2 -0.17 0.06 -0.00 -0.04 2.34 2.18 2dbmA11 GLU 17 HG3 -0.16 -0.04 -0.27 -0.04 2.34 1.83 2dbmA11 PRO 18 HA -0.32 0.00 0.39 -0.51 4.44 4.00 2dbmA11 PRO 18 HB2 -0.11 0.05 -0.12 -0.04 2.28 2.06 2dbmA11 PRO 18 HB3 -0.13 0.01 -0.07 -0.04 2.02 1.79 2dbmA11 PRO 18 HG2 -0.15 0.05 0.10 -0.04 2.03 1.99 2dbmA11 PRO 18 HG3 -0.14 0.03 0.07 -0.04 2.03 1.95 2dbmA11 PRO 18 HD2 -0.25 0.12 0.21 -0.04 3.68 3.72 2dbmA11 PRO 18 HD3 -0.33 0.10 0.18 -0.04 3.65 3.56 2dbmA11 GLU 19 H -0.08 0.10 0.21 -0.55 8.60 8.29 2dbmA11 GLU 19 HA -0.07 0.20 0.79 -0.75 4.29 4.46 2dbmA11 GLU 19 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.09 2dbmA11 GLU 19 HB3 -0.04 0.04 0.03 -0.04 1.99 1.98 2dbmA11 GLU 19 HG2 0.05 0.01 0.02 -0.04 2.34 2.38 2dbmA11 GLU 19 HG3 0.06 -0.00 0.00 -0.04 2.34 2.36 2dbmA11 ASN 20 H 0.02 0.06 0.10 -0.55 8.53 8.15 2dbmA11 ASN 20 HA -0.01 0.15 0.82 -0.75 4.76 4.97 2dbmA11 ASN 20 HB2 0.05 0.05 0.02 -0.04 2.88 2.95 2dbmA11 ASN 20 HB3 0.02 -0.00 0.06 -0.04 2.79 2.82 2dbmA11 ASN 20 HD21 0.01 -0.03 -0.11 -0.04 7.03 6.87 2dbmA11 ASN 20 HD22 0.01 0.05 0.02 -0.04 7.74 7.77 2dbmA11 GLU 21 H -0.01 0.10 0.09 -0.55 8.60 8.23 2dbmA11 GLU 21 HA -0.03 0.02 0.31 -0.75 4.29 3.84 2dbmA11 GLU 21 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.12 2dbmA11 GLU 21 HB3 -0.02 0.03 0.14 -0.04 1.99 2.09 2dbmA11 GLU 21 HG2 -0.02 0.05 -0.32 -0.04 2.34 2.01 2dbmA11 GLU 21 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.28 2dbmA11 GLY 22 H -0.05 0.09 0.18 -0.55 8.43 8.10 2dbmA11 GLY 22 HA2 -0.12 -0.01 0.37 -0.51 4.01 3.74 2dbmA11 GLY 22 HA3 -0.04 0.10 0.54 -0.51 4.01 4.09 2dbmA11 GLU 23 H -0.02 0.11 0.09 -0.55 8.60 8.24 2dbmA11 GLU 23 HA 0.28 0.23 0.68 -0.75 4.29 4.73 2dbmA11 GLU 23 HB2 0.08 -0.03 -0.08 -0.04 2.09 2.02 2dbmA11 GLU 23 HB3 0.30 -0.05 -0.05 -0.04 1.99 2.15 2dbmA11 GLU 23 HG2 0.44 0.02 0.08 -0.04 2.34 2.84 2dbmA11 GLU 23 HG3 0.14 0.20 -0.72 -0.04 2.34 1.92 2dbmA11 LEU 24 H 0.37 0.49 0.02 -0.55 8.37 8.70 2dbmA11 LEU 24 HA 0.09 0.16 0.85 -0.75 4.35 4.70 2dbmA11 LEU 24 HB2 0.21 -0.18 -0.24 -0.04 1.64 1.40 2dbmA11 LEU 24 HB3 0.44 0.03 -0.26 -0.04 1.64 1.81 2dbmA11 LEU 24 HG 0.11 0.11 -0.39 -0.04 1.64 1.43 2dbmA11 LEU 24 HD13 0.14 0.03 -0.13 -0.04 0.93 0.93 2dbmA11 LEU 24 HD23 0.07 0.03 -0.15 -0.04 0.89 0.81 2dbmA11 GLY 25 H -0.02 0.17 -0.01 -0.55 8.43 8.04 2dbmA11 GLY 25 HA2 -0.26 -0.03 0.31 -0.51 4.01 3.52 2dbmA11 GLY 25 HA3 -0.17 0.04 0.32 -0.51 4.01 3.69 2dbmA11 PHE 26 H -0.64 0.09 0.22 -0.55 8.34 7.46 2dbmA11 PHE 26 HA 0.01 0.20 0.86 -0.75 4.62 4.94 2dbmA11 PHE 26 HB2 -0.04 -0.01 0.10 -0.04 3.15 3.16 2dbmA11 PHE 26 HB3 -0.11 0.07 -0.07 -0.04 3.06 2.91 2dbmA11 PHE 26 HD2 0.05 0.06 -0.32 -0.04 7.28 7.02 2dbmA11 PHE 26 HE2 -0.03 0.02 -0.20 -0.04 7.38 7.13 2dbmA11 PHE 26 HZ -0.47 -0.04 -0.15 -0.04 7.32 6.62 2dbmA11 LYS 27 H 0.25 0.23 0.16 -0.55 8.42 8.50 2dbmA11 LYS 27 HA 0.20 0.10 0.92 -0.75 4.32 4.79 2dbmA11 LYS 27 HB2 0.11 0.02 -0.14 -0.04 1.87 1.82 2dbmA11 LYS 27 HB3 0.09 -0.02 -0.04 -0.04 1.79 1.79 2dbmA11 LYS 27 HG2 0.07 -0.03 0.11 -0.04 1.46 1.57 2dbmA11 LYS 27 HG3 0.05 0.01 -0.02 -0.04 1.46 1.47 2dbmA11 LYS 27 HD2 0.06 0.19 -0.13 -0.04 1.69 1.76 2dbmA11 LYS 27 HD3 0.04 -0.04 0.02 -0.04 1.68 1.66 2dbmA11 LYS 27 HE2 0.05 -0.05 -0.04 -0.04 2.99 2.91 2dbmA11 LYS 27 HE3 0.03 0.09 -0.02 -0.04 2.99 3.05 2dbmA11 GLU 28 H 0.12 0.07 -0.03 -0.55 8.60 8.21 2dbmA11 GLU 28 HA 0.05 0.03 0.00 -0.75 4.29 3.62 2dbmA11 GLU 28 HB2 0.04 -0.11 -0.30 -0.04 2.09 1.68 2dbmA11 GLU 28 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 2dbmA11 GLU 28 HG2 -0.03 -0.06 -0.22 -0.04 2.34 1.98 2dbmA11 GLU 28 HG3 -0.04 0.14 -0.20 -0.04 2.34 2.19 2dbmA11 GLY 29 H -0.02 0.55 0.23 -0.55 8.43 8.64 2dbmA11 GLY 29 HA2 -0.02 0.02 0.43 -0.51 4.01 3.93 2dbmA11 GLY 29 HA3 -0.01 0.12 0.68 -0.51 4.01 4.29 2dbmA11 ASP 30 H 0.01 0.30 -0.76 -0.55 8.40 7.40 2dbmA11 ASP 30 HA -0.01 -0.02 0.38 -0.75 4.63 4.22 2dbmA11 ASP 30 HB2 0.05 0.08 0.20 -0.04 2.71 2.99 2dbmA11 ASP 30 HB3 -0.00 0.01 -0.03 -0.04 2.70 2.63 2dbmA11 ILE 31 H -0.04 0.08 0.27 -0.55 8.25 8.02 2dbmA11 ILE 31 HA -0.05 0.24 0.77 -0.75 4.18 4.39 2dbmA11 ILE 31 HB -0.04 -0.08 0.20 -0.04 1.89 1.93 2dbmA11 ILE 31 HG12 -0.03 0.03 0.21 -0.04 1.49 1.66 2dbmA11 ILE 31 HG13 -0.02 -0.07 0.07 -0.04 1.21 1.15 2dbmA11 ILE 31 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2dbmA11 ILE 31 HD13 -0.03 0.09 0.05 -0.04 0.88 0.95 2dbmA11 ILE 32 H -0.07 0.29 0.18 -0.55 8.25 8.10 2dbmA11 ILE 32 HA -0.10 0.09 0.79 -0.75 4.18 4.21 2dbmA11 ILE 32 HB -0.24 -0.06 0.07 -0.04 1.89 1.63 2dbmA11 ILE 32 HG12 -0.23 -0.00 -0.13 -0.04 1.49 1.09 2dbmA11 ILE 32 HG13 -0.16 0.11 -0.19 -0.04 1.21 0.94 2dbmA11 ILE 32 HG23 -0.60 0.06 -0.18 -0.04 0.93 0.18 2dbmA11 ILE 32 HD13 -0.41 -0.02 -0.09 -0.04 0.88 0.32 2dbmA11 THR 33 H -0.02 0.19 0.17 -0.55 8.28 8.07 2dbmA11 THR 33 HA 0.02 0.09 0.43 -0.75 4.39 4.18 2dbmA11 THR 33 HB 0.04 -0.20 0.14 -0.04 4.32 4.26 2dbmA11 THR 33 HG23 0.03 0.05 0.05 -0.04 1.22 1.30 2dbmA11 LEU 34 H 0.03 0.42 0.33 -0.55 8.37 8.62 2dbmA11 LEU 34 HA 0.14 0.24 1.05 -0.75 4.35 5.02 2dbmA11 LEU 34 HB2 -0.03 0.19 0.07 -0.04 1.64 1.83 2dbmA11 LEU 34 HB3 -0.06 -0.07 -0.03 -0.04 1.64 1.45 2dbmA11 LEU 34 HG 0.04 0.03 -0.37 -0.04 1.64 1.31 2dbmA11 LEU 34 HD13 -0.18 -0.05 -0.36 -0.04 0.93 0.30 2dbmA11 LEU 34 HD23 -0.06 0.01 -0.13 -0.04 0.89 0.67 2dbmA11 THR 35 H 0.11 0.60 0.39 -0.55 8.28 8.83 2dbmA11 THR 35 HA 0.04 0.20 0.98 -0.75 4.39 4.86 2dbmA11 THR 35 HB 0.07 -0.01 -0.11 -0.04 4.32 4.23 2dbmA11 THR 35 HG23 0.12 0.06 -0.17 -0.04 1.22 1.19 2dbmA11 ASN 36 H 0.11 0.30 0.33 -0.55 8.53 8.72 2dbmA11 ASN 36 HA 0.06 0.18 0.56 -0.75 4.76 4.80 2dbmA11 ASN 36 HB2 0.06 0.06 -0.33 -0.04 2.88 2.63 2dbmA11 ASN 36 HB3 0.07 -0.05 -0.12 -0.04 2.79 2.65 2dbmA11 ASN 36 HD21 0.03 -0.06 -0.07 -0.04 7.03 6.89 2dbmA11 ASN 36 HD22 0.02 0.04 0.03 -0.04 7.74 7.79 2dbmA11 GLN 37 H 0.05 0.29 0.18 -0.55 8.47 8.44 2dbmA11 GLN 37 HA 0.08 -0.02 1.00 -0.75 4.36 4.66 2dbmA11 GLN 37 HB2 0.27 -0.01 -0.00 -0.04 2.15 2.37 2dbmA11 GLN 37 HB3 0.08 0.04 0.07 -0.04 2.02 2.17 2dbmA11 GLN 37 HG2 -0.04 -0.13 -0.27 -0.04 2.40 1.93 2dbmA11 GLN 37 HG3 -0.04 0.30 0.18 -0.04 2.39 2.79 2dbmA11 GLN 37 HE21 -0.15 0.05 0.08 -0.04 6.97 6.91 2dbmA11 GLN 37 HE22 -0.03 -0.11 0.01 -0.04 7.69 7.53 2dbmA11 ILE 38 H -0.15 0.03 0.03 -0.55 8.25 7.62 2dbmA11 ILE 38 HA -0.20 0.25 0.90 -0.75 4.18 4.38 2dbmA11 ILE 38 HB -0.89 -0.09 0.02 -0.04 1.89 0.89 2dbmA11 ILE 38 HG12 -1.00 0.02 -0.10 -0.04 1.49 0.37 2dbmA11 ILE 38 HG13 -0.29 0.10 -0.19 -0.04 1.21 0.79 2dbmA11 ILE 38 HG23 -0.49 0.00 -0.11 -0.04 0.93 0.29 2dbmA11 ILE 38 HD13 -0.22 -0.01 -0.31 -0.04 0.88 0.29 2dbmA11 ASP 39 H -0.16 -0.04 0.09 -0.55 8.40 7.74 2dbmA11 ASP 39 HA -0.13 0.29 0.86 -0.75 4.63 4.90 2dbmA11 ASP 39 HB2 0.18 -0.20 0.06 -0.04 2.71 2.71 2dbmA11 ASP 39 HB3 -0.13 0.04 0.14 -0.04 2.70 2.72 2dbmA11 GLU 40 H -0.01 0.17 0.16 -0.55 8.60 8.38 2dbmA11 GLU 40 HA -0.04 0.23 0.56 -0.75 4.29 4.29 2dbmA11 GLU 40 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.11 2dbmA11 GLU 40 HB3 -0.02 0.04 0.10 -0.04 1.99 2.08 2dbmA11 GLU 40 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 2dbmA11 GLU 40 HG3 -0.02 0.06 0.02 -0.04 2.34 2.36 2dbmA11 ASN 41 H 0.15 -0.09 -0.18 -0.55 8.53 7.87 2dbmA11 ASN 41 HA -0.15 0.29 0.84 -0.75 4.76 4.98 2dbmA11 ASN 41 HB2 0.17 -0.04 0.01 -0.04 2.88 2.98 2dbmA11 ASN 41 HB3 -0.12 -0.09 0.15 -0.04 2.79 2.69 2dbmA11 ASN 41 HD21 -0.11 -0.02 0.13 -0.04 7.03 6.99 2dbmA11 ASN 41 HD22 -0.06 0.02 0.01 -0.04 7.74 7.68 2dbmA11 TRP 42 H 0.09 0.02 -0.22 -0.55 7.97 7.32 2dbmA11 TRP 42 HA -0.27 0.40 1.01 -0.75 4.62 5.00 2dbmA11 TRP 42 HB2 -0.17 -0.20 0.03 -0.04 3.23 2.85 2dbmA11 TRP 42 HB3 -0.08 0.03 0.04 -0.04 3.23 3.17 2dbmA11 TRP 42 HD1 -0.10 -0.31 -0.24 -0.04 7.22 6.52 2dbmA11 TRP 42 HE1 -0.02 0.02 -0.08 -0.04 10.20 10.08 2dbmA11 TRP 42 HE3 0.20 -0.12 -0.71 -0.04 7.59 6.92 2dbmA11 TRP 42 HZ2 0.04 0.00 -0.04 -0.04 7.44 7.41 2dbmA11 TRP 42 HZ3 0.21 0.16 0.00 -0.04 7.13 7.46 2dbmA11 TRP 42 HH2 0.13 0.03 -0.01 -0.04 7.19 7.29 2dbmA11 TYR 43 H -0.29 0.41 0.34 -0.55 8.29 8.19 2dbmA11 TYR 43 HA -0.12 0.13 0.96 -0.75 4.56 4.78 2dbmA11 TYR 43 HB2 -0.78 0.01 -0.04 -0.04 3.06 2.20 2dbmA11 TYR 43 HB3 -0.21 0.09 -0.04 -0.04 2.98 2.77 2dbmA11 TYR 43 HD2 -0.06 -0.02 -0.05 -0.04 7.15 6.98 2dbmA11 TYR 43 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.69 2dbmA11 GLU 44 H 0.17 0.60 0.47 -0.55 8.60 9.30 2dbmA11 GLU 44 HA 0.41 0.24 0.97 -0.75 4.29 5.15 2dbmA11 GLU 44 HB2 0.15 -0.15 -0.19 -0.04 2.09 1.85 2dbmA11 GLU 44 HB3 0.18 -0.17 0.09 -0.04 1.99 2.04 2dbmA11 GLU 44 HG2 0.31 0.07 -0.12 -0.04 2.34 2.56 2dbmA11 GLU 44 HG3 0.63 -0.04 -0.19 -0.04 2.34 2.70 2dbmA11 GLY 45 H 0.49 0.39 0.29 -0.55 8.43 9.04 2dbmA11 GLY 45 HA2 0.21 0.00 0.56 -0.51 4.01 4.27 2dbmA11 GLY 45 HA3 0.33 0.37 0.28 -0.51 4.01 4.48 2dbmA11 MET 46 H 0.09 0.20 0.03 -0.55 8.47 8.25 2dbmA11 MET 46 HA 0.09 0.32 0.97 -0.75 4.52 5.15 2dbmA11 MET 46 HB2 0.05 -0.01 0.05 -0.04 2.15 2.19 2dbmA11 MET 46 HB3 0.02 -0.05 -0.07 -0.04 2.03 1.89 2dbmA11 MET 46 HG2 0.06 0.01 -0.20 -0.04 2.63 2.45 2dbmA11 MET 46 HG3 0.09 0.01 -0.34 -0.04 2.56 2.27 2dbmA11 MET 46 HE3 0.05 0.00 -0.10 -0.04 2.10 2.00 2dbmA11 LEU 47 H 0.06 0.85 0.26 -0.55 8.37 8.99 2dbmA11 LEU 47 HA -0.10 0.13 0.96 -0.75 4.35 4.58 2dbmA11 LEU 47 HB2 -0.07 -0.00 -0.12 -0.04 1.64 1.41 2dbmA11 LEU 47 HB3 0.04 0.06 0.03 -0.04 1.64 1.73 2dbmA11 LEU 47 HG -0.11 0.01 -0.21 -0.04 1.64 1.28 2dbmA11 LEU 47 HD13 -0.20 -0.01 0.01 -0.04 0.93 0.69 2dbmA11 LEU 47 HD23 0.09 0.01 -0.06 -0.04 0.89 0.90 2dbmA11 HIS 48 H -0.26 0.20 0.15 -0.55 8.41 7.95 2dbmA11 HIS 48 HA -0.10 0.05 0.33 -0.75 4.63 4.16 2dbmA11 HIS 48 HB2 -0.00 0.18 -0.16 -0.04 3.26 3.24 2dbmA11 HIS 48 HB3 -0.12 0.02 0.21 -0.04 3.20 3.27 2dbmA11 HIS 48 HD2 -0.04 0.01 0.05 -0.04 6.97 6.94 2dbmA11 HIS 48 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 2dbmA11 GLY 49 H -0.09 0.05 -0.28 -0.55 8.43 7.56 2dbmA11 GLY 49 HA2 -0.07 -0.01 0.19 -0.51 4.01 3.61 2dbmA11 GLY 49 HA3 -0.18 0.08 0.36 -0.51 4.01 3.77 2dbmA11 HIS 50 H -0.05 0.23 -0.61 -0.55 8.41 7.45 2dbmA11 HIS 50 HA 0.03 0.14 0.92 -0.75 4.63 4.97 2dbmA11 HIS 50 HB2 0.06 0.14 0.09 -0.04 3.26 3.51 2dbmA11 HIS 50 HB3 0.03 -0.07 -0.03 -0.04 3.20 3.09 2dbmA11 HIS 50 HD2 0.05 -0.06 0.01 -0.04 6.97 6.93 2dbmA11 HIS 50 HE1 0.01 -0.07 -0.01 -0.04 7.75 7.64 2dbmA11 SER 51 H 0.12 0.20 0.09 -0.55 8.46 8.32 2dbmA11 SER 51 HA 0.14 0.40 1.15 -0.75 4.49 5.42 2dbmA11 SER 51 HB2 0.09 -0.04 -0.04 -0.04 3.95 3.92 2dbmA11 SER 51 HB3 0.08 -0.03 0.16 -0.04 3.93 4.10 2dbmA11 GLY 52 H 0.19 0.34 0.18 -0.55 8.43 8.59 2dbmA11 GLY 52 HA2 -0.33 0.15 0.71 -0.51 4.01 4.03 2dbmA11 GLY 52 HA3 -0.01 0.01 0.12 -0.51 4.01 3.61 2dbmA11 PHE 53 H -0.37 0.13 0.05 -0.55 8.34 7.59 2dbmA11 PHE 53 HA 0.27 0.45 0.97 -0.75 4.62 5.56 2dbmA11 PHE 53 HB2 0.22 0.05 0.01 -0.04 3.15 3.39 2dbmA11 PHE 53 HB3 0.23 -0.08 0.00 -0.04 3.06 3.17 2dbmA11 PHE 53 HD2 -0.03 0.08 -0.22 -0.04 7.28 7.08 2dbmA11 PHE 53 HE2 -0.00 0.04 -0.10 -0.04 7.38 7.28 2dbmA11 PHE 53 HZ 0.00 0.04 -0.06 -0.04 7.32 7.26 2dbmA11 PHE 54 H -0.05 0.41 0.38 -0.55 8.34 8.53 2dbmA11 PHE 54 HA 0.29 0.16 0.94 -0.75 4.62 5.26 2dbmA11 PHE 54 HB2 0.37 0.06 0.04 -0.04 3.15 3.58 2dbmA11 PHE 54 HB3 0.39 0.16 -0.02 -0.04 3.06 3.55 2dbmA11 PHE 54 HD2 0.22 0.01 -0.16 -0.04 7.28 7.31 2dbmA11 PHE 54 HE2 0.18 -0.06 -0.12 -0.04 7.38 7.34 2dbmA11 PHE 54 HZ 0.14 0.15 -0.27 -0.04 7.32 7.30 2dbmA11 PRO 55 HA -1.21 0.16 0.54 -0.51 4.44 3.42 2dbmA11 PRO 55 HB2 -0.28 -0.12 0.01 -0.04 2.28 1.85 2dbmA11 PRO 55 HB3 -0.87 0.07 0.11 -0.04 2.02 1.28 2dbmA11 PRO 55 HG2 0.12 -0.01 0.02 -0.04 2.03 2.12 2dbmA11 PRO 55 HG3 -0.67 0.08 0.03 -0.04 2.03 1.43 2dbmA11 PRO 55 HD2 0.25 0.14 0.21 -0.04 3.68 4.24 2dbmA11 PRO 55 HD3 -0.51 0.17 0.17 -0.04 3.65 3.44 2dbmA11 ILE 56 H -0.40 0.40 0.34 -0.55 8.25 8.04 2dbmA11 ILE 56 HA -0.01 0.15 0.76 -0.75 4.18 4.32 2dbmA11 ILE 56 HB -0.20 0.01 0.10 -0.04 1.89 1.76 2dbmA11 ILE 56 HG12 -0.20 -0.02 -0.21 -0.04 1.49 1.02 2dbmA11 ILE 56 HG13 -0.45 0.10 -0.29 -0.04 1.21 0.52 2dbmA11 ILE 56 HG23 0.02 0.03 0.05 -0.04 0.93 0.99 2dbmA11 ILE 56 HD13 -0.93 -0.05 -0.31 -0.04 0.88 -0.46 2dbmA11 ASN 57 H -0.22 0.03 -0.03 -0.55 8.53 7.77 2dbmA11 ASN 57 HA -0.16 0.20 0.54 -0.75 4.76 4.58 2dbmA11 ASN 57 HB2 -0.22 -0.03 0.11 -0.04 2.88 2.71 2dbmA11 ASN 57 HB3 -0.37 -0.00 0.02 -0.04 2.79 2.39 2dbmA11 ASN 57 HD21 -0.14 -0.01 0.03 -0.04 7.03 6.87 2dbmA11 ASN 57 HD22 -0.14 0.01 0.04 -0.04 7.74 7.60 2dbmA11 TYR 58 H -0.02 -0.04 -0.80 -0.55 8.29 6.88 2dbmA11 TYR 58 HA -0.03 0.21 0.85 -0.75 4.56 4.84 2dbmA11 TYR 58 HB2 0.03 0.05 -0.10 -0.04 3.06 2.99 2dbmA11 TYR 58 HB3 -0.03 -0.06 -0.10 -0.04 2.98 2.76 2dbmA11 TYR 58 HD2 -0.04 -0.08 -0.08 -0.04 7.15 6.90 2dbmA11 TYR 58 HE2 -0.18 -0.01 -0.05 -0.04 6.85 6.57 2dbmA11 VAL 59 H -0.00 -0.02 -0.06 -0.55 8.24 7.62 2dbmA11 VAL 59 HA -0.07 0.26 1.07 -0.75 4.13 4.63 2dbmA11 VAL 59 HB -0.02 -0.02 -0.13 -0.04 2.12 1.90 2dbmA11 VAL 59 HG13 -0.38 -0.04 -0.26 -0.04 0.97 0.24 2dbmA11 VAL 59 HG23 0.20 0.04 -0.11 -0.04 0.95 1.04 2dbmA11 GLU 60 H -0.01 0.57 0.33 -0.55 8.60 8.95 2dbmA11 GLU 60 HA 0.02 0.21 0.94 -0.75 4.29 4.71 2dbmA11 GLU 60 HB2 0.01 0.03 -0.02 -0.04 2.09 2.07 2dbmA11 GLU 60 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 2dbmA11 GLU 60 HG2 0.00 -0.00 -0.06 -0.04 2.34 2.24 2dbmA11 GLU 60 HG3 0.01 0.05 -0.08 -0.04 2.34 2.27 2dbmA11 ILE 61 H 0.03 0.21 0.11 -0.55 8.25 8.05 2dbmA11 ILE 61 HA -0.01 0.11 0.73 -0.75 4.18 4.26 2dbmA11 ILE 61 HB 0.03 0.01 0.11 -0.04 1.89 2.00 2dbmA11 ILE 61 HG12 0.16 0.03 -0.08 -0.04 1.49 1.55 2dbmA11 ILE 61 HG13 0.11 0.01 -0.08 -0.04 1.21 1.21 2dbmA11 ILE 61 HG23 -0.05 -0.01 -0.33 -0.04 0.93 0.50 2dbmA11 ILE 61 HD13 -0.15 0.01 -0.24 -0.04 0.88 0.47 2dbmA11 LEU 62 H -0.02 0.32 0.27 -0.55 8.37 8.40 2dbmA11 LEU 62 HA -0.01 0.14 0.67 -0.75 4.35 4.39 2dbmA11 LEU 62 HB2 -0.01 0.07 0.12 -0.04 1.64 1.77 2dbmA11 LEU 62 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 2dbmA11 LEU 62 HG -0.01 0.04 -0.00 -0.04 1.64 1.62 2dbmA11 LEU 62 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 2dbmA11 LEU 62 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 2dbmA11 VAL 63 H -0.03 0.20 0.11 -0.55 8.24 7.97 2dbmA11 VAL 63 HA -0.02 0.19 0.93 -0.75 4.13 4.48 2dbmA11 VAL 63 HB -0.02 -0.17 0.20 -0.04 2.12 2.09 2dbmA11 VAL 63 HG13 -0.01 0.02 -0.28 -0.04 0.97 0.66 2dbmA11 VAL 63 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.79 2dbmA11 ALA 64 H -0.02 0.18 0.02 -0.55 8.40 8.04 2dbmA11 ALA 64 HA -0.03 -0.02 0.38 -0.75 4.34 3.91 2dbmA11 ALA 64 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2dbmA11 LEU 65 H -0.06 0.05 0.15 -0.55 8.37 7.97 2dbmA11 LEU 65 HA -0.02 0.10 0.30 -0.75 4.35 3.97 2dbmA11 LEU 65 HB2 -0.01 -0.11 0.01 -0.04 1.64 1.49 2dbmA11 LEU 65 HB3 0.00 0.13 -0.10 -0.04 1.64 1.63 2dbmA11 LEU 65 HG -0.14 0.00 0.01 -0.04 1.64 1.48 2dbmA11 LEU 65 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.67 2dbmA11 LEU 65 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 2dbmA11 PRO 66 HA 0.04 0.03 0.47 -0.51 4.44 4.47 2dbmA11 PRO 66 HB2 0.04 0.04 0.06 -0.04 2.28 2.38 2dbmA11 PRO 66 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 2dbmA11 PRO 66 HG2 0.03 0.06 0.13 -0.04 2.03 2.21 2dbmA11 PRO 66 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 2dbmA11 PRO 66 HD2 0.01 0.09 0.15 -0.04 3.68 3.89 2dbmA11 PRO 66 HD3 0.00 0.13 0.17 -0.04 3.65 3.91 2dbmA11 HIS 67 H 0.06 0.16 0.22 -0.55 8.41 8.31 2dbmA11 HIS 67 HA 0.01 0.02 0.31 -0.75 4.63 4.21 2dbmA11 HIS 67 HB2 0.00 -0.09 -0.25 -0.04 3.26 2.88 2dbmA11 HIS 67 HB3 0.01 0.15 0.21 -0.04 3.20 3.52 2dbmA11 HIS 67 HD2 0.00 -0.04 -0.01 -0.04 6.97 6.88 2dbmA11 HIS 67 HE1 0.00 -0.11 -0.02 -0.04 7.75 7.59 2dbmA11 SER 68 H 0.00 0.17 -0.18 -0.55 8.46 7.90 2dbmA11 SER 68 HA 0.05 0.09 0.25 -0.75 4.49 4.14 2dbmA11 SER 68 HB2 0.02 0.04 -0.04 -0.04 3.95 3.93 2dbmA11 SER 68 HB3 0.02 -0.04 0.00 -0.04 3.93 3.87 2dbmA11 GLY 69 H -0.07 -0.01 -0.08 -0.55 8.43 7.73 2dbmA11 GLY 69 HA2 -0.01 0.18 0.75 -0.51 4.01 4.42 2dbmA11 GLY 69 HA3 -0.05 -0.02 0.26 -0.51 4.01 3.69 2dbmA11 PRO 70 HA 0.04 0.10 0.37 -0.51 4.44 4.44 2dbmA11 PRO 70 HB2 0.02 0.06 -0.01 -0.04 2.28 2.31 2dbmA11 PRO 70 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 2dbmA11 PRO 70 HG2 -0.01 -0.00 -0.04 -0.04 2.03 1.94 2dbmA11 PRO 70 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 2dbmA11 PRO 70 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 2dbmA11 PRO 70 HD3 0.01 0.21 0.19 -0.04 3.65 4.02 2dbmA11 SER 71 H 0.05 0.13 0.15 -0.55 8.46 8.24 2dbmA11 SER 71 HA -0.03 0.17 0.85 -0.75 4.49 4.73 2dbmA11 SER 71 HB2 0.02 0.01 -0.05 -0.04 3.95 3.90 2dbmA11 SER 71 HB3 0.03 0.04 0.00 -0.04 3.93 3.96 2dbmA11 SER 72 H -0.01 0.21 0.11 -0.55 8.46 8.23 2dbmA11 SER 72 HA 0.00 0.16 0.94 -0.75 4.49 4.85 2dbmA11 SER 72 HB2 -0.00 -0.00 -0.01 -0.04 3.95 3.90 2dbmA11 SER 72 HB3 -0.00 0.04 -0.11 -0.04 3.93 3.81 2dbmA11 GLY 73 H 0.01 0.19 0.02 -0.55 8.43 8.10 2dbmA11 GLY 73 HA2 0.00 0.05 0.18 -0.51 4.01 3.73 2dbmA11 GLY 73 HA3 0.00 0.20 0.50 -0.51 4.01 4.20