============================================================================= 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 -10.519 -10.140 2.808 -99.200 -91.000 PHE 16 1.000 -5.429 -5.945 -7.141 -99.200 -91.000 PHE 26 1.000 -3.730 -6.214 -2.174 -99.200 -91.000 TRP 42 1.040 -6.084 3.314 -6.613 -99.200 -91.000 TRP6 42 1.020 -5.620 1.323 -7.790 -99.200 -91.000 TYR 43 0.840 -1.758 4.893 1.103 -99.200 -91.000 HIS 48 0.900 7.465 -10.552 -2.453 -99.200 -91.000 HIS 50 0.900 7.197 -7.324 -9.003 -99.200 -91.000 PHE 53 1.000 1.050 3.978 -9.601 -99.200 -91.000 PHE 54 1.000 -0.011 -0.401 -1.997 -99.200 -91.000 TYR 58 0.840 -9.397 -5.473 -2.327 -99.200 -91.000 HIS 67 0.900 0.051 14.659 3.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbmA6 GLY 1 HA2 -0.00 -0.07 0.18 -0.51 4.01 3.60 2dbmA6 GLY 1 HA3 -0.00 -0.01 0.10 -0.51 4.01 3.59 2dbmA6 SER 2 H -0.00 0.08 0.09 -0.55 8.46 8.08 2dbmA6 SER 2 HA -0.00 0.06 0.41 -0.75 4.49 4.20 2dbmA6 SER 2 HB2 -0.00 0.00 0.15 -0.04 3.95 4.06 2dbmA6 SER 2 HB3 -0.01 -0.04 0.15 -0.04 3.93 3.99 2dbmA6 SER 3 H -0.01 0.14 -0.02 -0.55 8.46 8.03 2dbmA6 SER 3 HA -0.01 0.20 0.55 -0.75 4.49 4.48 2dbmA6 SER 3 HB2 -0.01 0.07 -0.26 -0.04 3.95 3.71 2dbmA6 SER 3 HB3 -0.01 -0.03 -0.08 -0.04 3.93 3.77 2dbmA6 GLY 4 H -0.01 0.18 -0.01 -0.55 8.43 8.05 2dbmA6 GLY 4 HA2 -0.00 0.19 0.84 -0.51 4.01 4.53 2dbmA6 GLY 4 HA3 -0.00 0.05 0.32 -0.51 4.01 3.86 2dbmA6 SER 5 H -0.00 0.24 -0.12 -0.55 8.46 8.03 2dbmA6 SER 5 HA -0.00 0.16 0.90 -0.75 4.49 4.80 2dbmA6 SER 5 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.91 2dbmA6 SER 5 HB3 -0.00 0.07 -0.07 -0.04 3.93 3.89 2dbmA6 SER 6 H -0.00 0.15 0.06 -0.55 8.46 8.13 2dbmA6 SER 6 HA -0.00 0.04 0.45 -0.75 4.49 4.23 2dbmA6 SER 6 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 2dbmA6 SER 6 HB3 0.00 0.01 0.17 -0.04 3.93 4.07 2dbmA6 GLY 7 H -0.00 0.25 0.28 -0.55 8.43 8.41 2dbmA6 GLY 7 HA2 0.00 0.09 0.48 -0.51 4.01 4.07 2dbmA6 GLY 7 HA3 0.00 0.04 0.24 -0.51 4.01 3.78 2dbmA6 PRO 8 HA -0.01 0.03 0.48 -0.51 4.44 4.43 2dbmA6 PRO 8 HB2 -0.03 -0.01 0.02 -0.04 2.28 2.22 2dbmA6 PRO 8 HB3 -0.01 0.08 -0.03 -0.04 2.02 2.02 2dbmA6 PRO 8 HG2 0.00 0.09 0.23 -0.04 2.03 2.30 2dbmA6 PRO 8 HG3 0.00 0.03 0.12 -0.04 2.03 2.14 2dbmA6 PRO 8 HD2 0.00 0.11 0.25 -0.04 3.68 4.00 2dbmA6 PRO 8 HD3 0.00 0.13 0.16 -0.04 3.65 3.90 2dbmA6 CYS 9 H -0.02 0.19 0.34 -0.55 8.50 8.46 2dbmA6 CYS 9 HA -0.01 0.19 0.74 -0.75 4.58 4.75 2dbmA6 CYS 9 HB2 -0.01 -0.01 -0.05 -0.04 2.97 2.86 2dbmA6 CYS 9 HB3 -0.00 0.03 -0.24 -0.04 2.97 2.71 2dbmA6 CYS 10 H 0.00 0.35 0.15 -0.55 8.50 8.45 2dbmA6 CYS 10 HA -0.01 0.08 1.06 -0.75 4.58 4.95 2dbmA6 CYS 10 HB2 0.05 0.08 -0.16 -0.04 2.97 2.91 2dbmA6 CYS 10 HB3 0.01 -0.02 -0.14 -0.04 2.97 2.78 2dbmA6 ARG 11 H -0.01 0.65 0.26 -0.55 8.46 8.81 2dbmA6 ARG 11 HA -0.05 0.18 0.86 -0.75 4.34 4.57 2dbmA6 ARG 11 HB2 -0.03 -0.01 -0.13 -0.04 1.90 1.69 2dbmA6 ARG 11 HB3 -0.04 -0.02 0.07 -0.04 1.80 1.77 2dbmA6 ARG 11 HG2 -0.06 0.11 -0.09 -0.04 1.67 1.59 2dbmA6 ARG 11 HG3 -0.04 -0.01 -0.09 -0.04 1.67 1.49 2dbmA6 ARG 11 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2dbmA6 ARG 11 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.13 2dbmA6 ALA 12 H -0.11 0.27 0.15 -0.55 8.40 8.16 2dbmA6 ALA 12 HA -0.25 0.09 0.67 -0.75 4.34 4.09 2dbmA6 ALA 12 HB3 -0.34 0.02 0.14 -0.04 1.41 1.19 2dbmA6 LEU 13 H -0.11 0.53 0.35 -0.55 8.37 8.59 2dbmA6 LEU 13 HA -0.22 0.11 0.84 -0.75 4.35 4.33 2dbmA6 LEU 13 HB2 -0.08 0.19 0.23 -0.04 1.64 1.94 2dbmA6 LEU 13 HB3 -0.54 -0.06 0.08 -0.04 1.64 1.09 2dbmA6 LEU 13 HG -0.09 -0.00 -0.02 -0.04 1.64 1.48 2dbmA6 LEU 13 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.80 2dbmA6 LEU 13 HD23 -0.14 -0.01 0.01 -0.04 0.89 0.71 2dbmA6 TYR 14 H 0.11 0.12 0.09 -0.55 8.29 8.06 2dbmA6 TYR 14 HA 0.11 0.16 0.70 -0.75 4.56 4.78 2dbmA6 TYR 14 HB2 0.33 0.01 -0.04 -0.04 3.06 3.33 2dbmA6 TYR 14 HB3 0.16 -0.06 0.16 -0.04 2.98 3.20 2dbmA6 TYR 14 HD2 0.15 -0.03 0.02 -0.04 7.15 7.25 2dbmA6 TYR 14 HE2 0.04 -0.01 0.00 -0.04 6.85 6.84 2dbmA6 ASP 15 H 0.29 0.15 0.13 -0.55 8.40 8.42 2dbmA6 ASP 15 HA 0.27 0.22 0.72 -0.75 4.63 5.08 2dbmA6 ASP 15 HB2 0.09 -0.10 0.09 -0.04 2.71 2.74 2dbmA6 ASP 15 HB3 0.08 -0.01 0.12 -0.04 2.70 2.85 2dbmA6 PHE 16 H -0.22 0.74 0.24 -0.55 8.34 8.55 2dbmA6 PHE 16 HA -0.37 0.10 0.80 -0.75 4.62 4.40 2dbmA6 PHE 16 HB2 -0.95 0.05 -0.12 -0.04 3.15 2.09 2dbmA6 PHE 16 HB3 -2.54 -0.04 0.04 -0.04 3.06 0.47 2dbmA6 PHE 16 HD2 -0.65 -0.00 -0.02 -0.04 7.28 6.57 2dbmA6 PHE 16 HE2 -0.04 -0.01 -0.12 -0.04 7.38 7.16 2dbmA6 PHE 16 HZ 0.06 -0.10 -0.05 -0.04 7.32 7.19 2dbmA6 GLU 17 H -0.40 0.14 0.10 -0.55 8.60 7.89 2dbmA6 GLU 17 HA -0.51 0.17 0.76 -0.75 4.29 3.96 2dbmA6 GLU 17 HB2 -0.25 -0.03 0.03 -0.04 2.09 1.80 2dbmA6 GLU 17 HB3 -0.25 0.11 0.03 -0.04 1.99 1.83 2dbmA6 GLU 17 HG2 -0.18 0.04 -0.04 -0.04 2.34 2.12 2dbmA6 GLU 17 HG3 -0.20 -0.11 -0.12 -0.04 2.34 1.87 2dbmA6 PRO 18 HA -0.39 -0.03 0.38 -0.51 4.44 3.90 2dbmA6 PRO 18 HB2 -0.13 0.05 -0.06 -0.04 2.28 2.10 2dbmA6 PRO 18 HB3 -0.19 0.18 0.05 -0.04 2.02 2.01 2dbmA6 PRO 18 HG2 -0.18 0.03 0.11 -0.04 2.03 1.94 2dbmA6 PRO 18 HG3 -0.22 0.05 0.10 -0.04 2.03 1.93 2dbmA6 PRO 18 HD2 -0.29 0.08 0.22 -0.04 3.68 3.64 2dbmA6 PRO 18 HD3 -0.40 0.13 0.26 -0.04 3.65 3.60 2dbmA6 GLU 19 H -0.02 0.04 0.23 -0.55 8.60 8.31 2dbmA6 GLU 19 HA -0.04 0.22 0.87 -0.75 4.29 4.58 2dbmA6 GLU 19 HB2 0.03 -0.01 0.06 -0.04 2.09 2.14 2dbmA6 GLU 19 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 2dbmA6 GLU 19 HG2 0.20 0.02 0.11 -0.04 2.34 2.63 2dbmA6 GLU 19 HG3 0.12 -0.02 0.01 -0.04 2.34 2.41 2dbmA6 ASN 20 H 0.05 0.00 0.19 -0.55 8.53 8.22 2dbmA6 ASN 20 HA 0.01 0.22 0.87 -0.75 4.76 5.11 2dbmA6 ASN 20 HB2 0.08 -0.03 0.06 -0.04 2.88 2.95 2dbmA6 ASN 20 HB3 0.03 0.01 0.13 -0.04 2.79 2.92 2dbmA6 ASN 20 HD21 0.10 -0.05 -0.07 -0.04 7.03 6.96 2dbmA6 ASN 20 HD22 0.06 0.04 -0.08 -0.04 7.74 7.71 2dbmA6 GLU 21 H 0.01 0.12 0.15 -0.55 8.60 8.33 2dbmA6 GLU 21 HA -0.01 0.09 0.37 -0.75 4.29 3.99 2dbmA6 GLU 21 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 2dbmA6 GLU 21 HB3 -0.00 0.04 0.14 -0.04 1.99 2.12 2dbmA6 GLU 21 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.21 2dbmA6 GLU 21 HG3 0.00 0.04 -0.00 -0.04 2.34 2.34 2dbmA6 GLY 22 H -0.02 0.16 0.12 -0.55 8.43 8.14 2dbmA6 GLY 22 HA2 -0.13 0.06 0.43 -0.51 4.01 3.86 2dbmA6 GLY 22 HA3 -0.11 0.08 0.56 -0.51 4.01 4.03 2dbmA6 GLU 23 H 0.05 0.49 -0.69 -0.55 8.60 7.91 2dbmA6 GLU 23 HA 0.31 0.09 0.41 -0.75 4.29 4.34 2dbmA6 GLU 23 HB2 0.07 0.12 0.18 -0.04 2.09 2.43 2dbmA6 GLU 23 HB3 0.27 -0.02 0.00 -0.04 1.99 2.21 2dbmA6 GLU 23 HG2 0.16 0.16 0.04 -0.04 2.34 2.65 2dbmA6 GLU 23 HG3 0.20 -0.30 0.14 -0.04 2.34 2.34 2dbmA6 LEU 24 H 0.33 0.38 0.15 -0.55 8.37 8.67 2dbmA6 LEU 24 HA -0.00 0.12 0.77 -0.75 4.35 4.48 2dbmA6 LEU 24 HB2 0.12 -0.04 -0.08 -0.04 1.64 1.60 2dbmA6 LEU 24 HB3 0.31 -0.03 -0.15 -0.04 1.64 1.73 2dbmA6 LEU 24 HG 0.02 0.15 -0.32 -0.04 1.64 1.44 2dbmA6 LEU 24 HD13 0.05 0.03 -0.05 -0.04 0.93 0.92 2dbmA6 LEU 24 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 2dbmA6 GLY 25 H -0.17 0.18 0.07 -0.55 8.43 7.96 2dbmA6 GLY 25 HA2 -0.49 0.04 0.35 -0.51 4.01 3.40 2dbmA6 GLY 25 HA3 -0.39 -0.00 0.39 -0.51 4.01 3.50 2dbmA6 PHE 26 H -0.67 0.27 0.34 -0.55 8.34 7.73 2dbmA6 PHE 26 HA -0.09 0.18 0.86 -0.75 4.62 4.81 2dbmA6 PHE 26 HB2 -0.05 0.00 0.11 -0.04 3.15 3.18 2dbmA6 PHE 26 HB3 -0.09 0.08 -0.09 -0.04 3.06 2.92 2dbmA6 PHE 26 HD2 0.07 0.08 -0.28 -0.04 7.28 7.11 2dbmA6 PHE 26 HE2 -0.02 0.00 -0.27 -0.04 7.38 7.06 2dbmA6 PHE 26 HZ -0.46 -0.06 -0.15 -0.04 7.32 6.61 2dbmA6 LYS 27 H 0.17 0.16 0.13 -0.55 8.42 8.32 2dbmA6 LYS 27 HA 0.13 0.10 0.91 -0.75 4.32 4.71 2dbmA6 LYS 27 HB2 0.00 0.00 -0.10 -0.04 1.87 1.73 2dbmA6 LYS 27 HB3 0.04 0.09 -0.11 -0.04 1.79 1.78 2dbmA6 LYS 27 HG2 0.03 0.03 0.04 -0.04 1.46 1.53 2dbmA6 LYS 27 HG3 0.03 -0.02 0.07 -0.04 1.46 1.50 2dbmA6 LYS 27 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.58 2dbmA6 LYS 27 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.61 2dbmA6 LYS 27 HE2 0.02 0.04 -0.01 -0.04 2.99 2.99 2dbmA6 LYS 27 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2dbmA6 GLU 28 H 0.08 0.08 -0.03 -0.55 8.60 8.18 2dbmA6 GLU 28 HA 0.03 0.08 0.08 -0.75 4.29 3.72 2dbmA6 GLU 28 HB2 0.08 -0.08 -0.05 -0.04 2.09 2.00 2dbmA6 GLU 28 HB3 0.04 -0.00 0.01 -0.04 1.99 1.99 2dbmA6 GLU 28 HG2 -0.02 -0.00 -0.18 -0.04 2.34 2.10 2dbmA6 GLU 28 HG3 -0.06 0.11 -0.18 -0.04 2.34 2.17 2dbmA6 GLY 29 H -0.05 0.44 0.10 -0.55 8.43 8.38 2dbmA6 GLY 29 HA2 -0.04 0.07 0.36 -0.51 4.01 3.88 2dbmA6 GLY 29 HA3 -0.02 0.04 0.41 -0.51 4.01 3.93 2dbmA6 ASP 30 H -0.03 0.20 -0.12 -0.55 8.40 7.90 2dbmA6 ASP 30 HA 0.01 0.16 0.84 -0.75 4.63 4.90 2dbmA6 ASP 30 HB2 0.03 0.20 0.12 -0.04 2.71 3.01 2dbmA6 ASP 30 HB3 0.03 0.01 -0.08 -0.04 2.70 2.62 2dbmA6 ILE 31 H 0.00 0.18 0.15 -0.55 8.25 8.02 2dbmA6 ILE 31 HA -0.03 0.37 0.72 -0.75 4.18 4.48 2dbmA6 ILE 31 HB -0.01 -0.05 0.18 -0.04 1.89 1.98 2dbmA6 ILE 31 HG12 -0.01 0.00 0.04 -0.04 1.49 1.48 2dbmA6 ILE 31 HG13 -0.01 -0.02 0.02 -0.04 1.21 1.16 2dbmA6 ILE 31 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.78 2dbmA6 ILE 31 HD13 -0.02 0.06 -0.08 -0.04 0.88 0.80 2dbmA6 ILE 32 H -0.05 0.32 0.19 -0.55 8.25 8.15 2dbmA6 ILE 32 HA -0.06 0.12 0.85 -0.75 4.18 4.34 2dbmA6 ILE 32 HB -0.25 -0.05 0.07 -0.04 1.89 1.62 2dbmA6 ILE 32 HG12 -0.24 0.01 -0.15 -0.04 1.49 1.07 2dbmA6 ILE 32 HG13 -0.15 0.04 -0.32 -0.04 1.21 0.74 2dbmA6 ILE 32 HG23 -0.52 0.01 -0.20 -0.04 0.93 0.19 2dbmA6 ILE 32 HD13 -0.42 0.00 -0.09 -0.04 0.88 0.33 2dbmA6 THR 33 H 0.01 0.22 0.16 -0.55 8.28 8.11 2dbmA6 THR 33 HA 0.02 0.09 0.40 -0.75 4.39 4.15 2dbmA6 THR 33 HB 0.05 -0.36 0.13 -0.04 4.32 4.11 2dbmA6 THR 33 HG23 0.03 0.05 0.07 -0.04 1.22 1.33 2dbmA6 LEU 34 H 0.03 0.30 0.31 -0.55 8.37 8.47 2dbmA6 LEU 34 HA 0.09 0.24 1.07 -0.75 4.35 5.00 2dbmA6 LEU 34 HB2 -0.03 0.25 0.12 -0.04 1.64 1.94 2dbmA6 LEU 34 HB3 -0.08 -0.07 -0.03 -0.04 1.64 1.42 2dbmA6 LEU 34 HG -0.02 0.06 -0.29 -0.04 1.64 1.35 2dbmA6 LEU 34 HD13 -0.13 -0.05 -0.43 -0.04 0.93 0.27 2dbmA6 LEU 34 HD23 -0.38 -0.01 -0.06 -0.04 0.89 0.39 2dbmA6 THR 35 H 0.10 0.64 0.39 -0.55 8.28 8.87 2dbmA6 THR 35 HA 0.05 0.20 0.99 -0.75 4.39 4.88 2dbmA6 THR 35 HB 0.07 -0.01 -0.03 -0.04 4.32 4.31 2dbmA6 THR 35 HG23 0.08 -0.02 -0.30 -0.04 1.22 0.94 2dbmA6 ASN 36 H 0.12 0.26 0.31 -0.55 8.53 8.68 2dbmA6 ASN 36 HA 0.06 0.16 0.58 -0.75 4.76 4.80 2dbmA6 ASN 36 HB2 0.06 0.05 -0.33 -0.04 2.88 2.61 2dbmA6 ASN 36 HB3 0.07 -0.03 -0.13 -0.04 2.79 2.66 2dbmA6 ASN 36 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.94 2dbmA6 ASN 36 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 2dbmA6 GLN 37 H 0.03 0.25 0.15 -0.55 8.47 8.35 2dbmA6 GLN 37 HA 0.10 0.05 0.98 -0.75 4.36 4.73 2dbmA6 GLN 37 HB2 0.24 -0.02 -0.01 -0.04 2.15 2.32 2dbmA6 GLN 37 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 2dbmA6 GLN 37 HG2 -0.08 0.08 -0.23 -0.04 2.40 2.13 2dbmA6 GLN 37 HG3 -0.13 0.11 0.14 -0.04 2.39 2.47 2dbmA6 GLN 37 HE21 -0.10 0.33 0.21 -0.04 6.97 7.36 2dbmA6 GLN 37 HE22 -0.11 -0.05 0.03 -0.04 7.69 7.52 2dbmA6 ILE 38 H -0.09 0.06 -0.00 -0.55 8.25 7.67 2dbmA6 ILE 38 HA -0.15 0.22 0.81 -0.75 4.18 4.29 2dbmA6 ILE 38 HB -0.57 -0.07 0.03 -0.04 1.89 1.23 2dbmA6 ILE 38 HG12 -0.57 0.02 -0.09 -0.04 1.49 0.82 2dbmA6 ILE 38 HG13 -0.19 0.07 -0.19 -0.04 1.21 0.86 2dbmA6 ILE 38 HG23 -0.43 0.00 -0.14 -0.04 0.93 0.32 2dbmA6 ILE 38 HD13 -0.09 -0.00 -0.24 -0.04 0.88 0.51 2dbmA6 ASP 39 H -0.12 -0.03 0.05 -0.55 8.40 7.75 2dbmA6 ASP 39 HA -0.12 0.30 0.83 -0.75 4.63 4.88 2dbmA6 ASP 39 HB2 0.20 -0.17 0.08 -0.04 2.71 2.78 2dbmA6 ASP 39 HB3 -0.05 -0.01 0.17 -0.04 2.70 2.77 2dbmA6 GLU 40 H 0.02 0.14 0.17 -0.55 8.60 8.38 2dbmA6 GLU 40 HA -0.06 0.26 0.70 -0.75 4.29 4.44 2dbmA6 GLU 40 HB2 -0.02 0.06 0.12 -0.04 2.09 2.20 2dbmA6 GLU 40 HB3 -0.02 0.04 0.07 -0.04 1.99 2.03 2dbmA6 GLU 40 HG2 0.02 -0.03 0.08 -0.04 2.34 2.36 2dbmA6 GLU 40 HG3 0.03 -0.01 -0.15 -0.04 2.34 2.18 2dbmA6 ASN 41 H 0.18 -0.07 -0.01 -0.55 8.53 8.08 2dbmA6 ASN 41 HA -0.15 0.30 0.87 -0.75 4.76 5.02 2dbmA6 ASN 41 HB2 0.11 -0.03 0.05 -0.04 2.88 2.97 2dbmA6 ASN 41 HB3 -0.19 -0.11 0.20 -0.04 2.79 2.65 2dbmA6 ASN 41 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 2dbmA6 ASN 41 HD22 -0.02 0.06 -0.02 -0.04 7.74 7.72 2dbmA6 TRP 42 H 0.09 0.02 -0.18 -0.55 7.97 7.36 2dbmA6 TRP 42 HA -0.23 0.39 1.02 -0.75 4.62 5.05 2dbmA6 TRP 42 HB2 -0.16 -0.20 0.03 -0.04 3.23 2.86 2dbmA6 TRP 42 HB3 -0.07 0.07 0.06 -0.04 3.23 3.25 2dbmA6 TRP 42 HD1 -0.10 -0.32 -0.17 -0.04 7.22 6.59 2dbmA6 TRP 42 HE1 -0.03 0.03 -0.07 -0.04 10.20 10.09 2dbmA6 TRP 42 HE3 0.19 -0.04 -0.60 -0.04 7.59 7.09 2dbmA6 TRP 42 HZ2 0.03 0.01 -0.04 -0.04 7.44 7.39 2dbmA6 TRP 42 HZ3 0.21 0.14 -0.08 -0.04 7.13 7.35 2dbmA6 TRP 42 HH2 0.09 0.01 -0.03 -0.04 7.19 7.22 2dbmA6 TYR 43 H -0.21 0.42 0.37 -0.55 8.29 8.32 2dbmA6 TYR 43 HA -0.10 0.14 0.95 -0.75 4.56 4.80 2dbmA6 TYR 43 HB2 -1.05 0.04 -0.05 -0.04 3.06 1.96 2dbmA6 TYR 43 HB3 -0.30 0.06 0.05 -0.04 2.98 2.76 2dbmA6 TYR 43 HD2 -0.09 0.00 -0.05 -0.04 7.15 6.98 2dbmA6 TYR 43 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.71 2dbmA6 GLU 44 H 0.24 0.34 0.38 -0.55 8.60 9.01 2dbmA6 GLU 44 HA 0.45 0.28 1.07 -0.75 4.29 5.34 2dbmA6 GLU 44 HB2 0.22 -0.09 -0.16 -0.04 2.09 2.01 2dbmA6 GLU 44 HB3 0.19 -0.29 0.18 -0.04 1.99 2.03 2dbmA6 GLU 44 HG2 0.28 0.06 -0.03 -0.04 2.34 2.62 2dbmA6 GLU 44 HG3 0.53 -0.00 -0.09 -0.04 2.34 2.73 2dbmA6 GLY 45 H 0.40 0.42 0.29 -0.55 8.43 8.99 2dbmA6 GLY 45 HA2 0.17 -0.01 0.31 -0.51 4.01 3.97 2dbmA6 GLY 45 HA3 0.25 0.44 0.23 -0.51 4.01 4.42 2dbmA6 MET 46 H 0.09 0.15 0.06 -0.55 8.47 8.22 2dbmA6 MET 46 HA 0.09 0.41 0.99 -0.75 4.52 5.26 2dbmA6 MET 46 HB2 0.05 -0.00 0.09 -0.04 2.15 2.25 2dbmA6 MET 46 HB3 0.04 -0.09 -0.06 -0.04 2.03 1.88 2dbmA6 MET 46 HG2 0.04 -0.01 -0.22 -0.04 2.63 2.41 2dbmA6 MET 46 HG3 0.07 0.02 -0.30 -0.04 2.56 2.31 2dbmA6 MET 46 HE3 0.05 -0.01 -0.10 -0.04 2.10 2.00 2dbmA6 LEU 47 H 0.11 0.70 0.22 -0.55 8.37 8.86 2dbmA6 LEU 47 HA 0.11 0.16 1.03 -0.75 4.35 4.90 2dbmA6 LEU 47 HB2 -0.02 -0.01 -0.11 -0.04 1.64 1.47 2dbmA6 LEU 47 HB3 0.06 0.06 0.14 -0.04 1.64 1.86 2dbmA6 LEU 47 HG 0.14 -0.01 -0.17 -0.04 1.64 1.56 2dbmA6 LEU 47 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.93 2dbmA6 LEU 47 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 2dbmA6 HIS 48 H 0.11 0.23 0.11 -0.55 8.41 8.31 2dbmA6 HIS 48 HA 0.04 0.05 0.32 -0.75 4.63 4.28 2dbmA6 HIS 48 HB2 0.20 0.26 -0.08 -0.04 3.26 3.60 2dbmA6 HIS 48 HB3 0.13 0.01 0.22 -0.04 3.20 3.51 2dbmA6 HIS 48 HD2 0.02 -0.08 -0.11 -0.04 6.97 6.76 2dbmA6 HIS 48 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2dbmA6 GLY 49 H 0.05 0.03 -0.29 -0.55 8.43 7.67 2dbmA6 GLY 49 HA2 -0.03 -0.01 0.19 -0.51 4.01 3.66 2dbmA6 GLY 49 HA3 -0.09 0.15 0.50 -0.51 4.01 4.05 2dbmA6 HIS 50 H 0.13 0.03 -0.52 -0.55 8.41 7.52 2dbmA6 HIS 50 HA 0.01 0.17 0.92 -0.75 4.63 4.97 2dbmA6 HIS 50 HB2 0.02 0.18 0.16 -0.04 3.26 3.59 2dbmA6 HIS 50 HB3 0.00 -0.02 -0.05 -0.04 3.20 3.09 2dbmA6 HIS 50 HD2 0.07 0.12 -0.01 -0.04 6.97 7.10 2dbmA6 HIS 50 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.63 2dbmA6 SER 51 H 0.05 0.21 0.09 -0.55 8.46 8.26 2dbmA6 SER 51 HA 0.09 0.33 1.01 -0.75 4.49 5.17 2dbmA6 SER 51 HB2 0.05 0.01 0.03 -0.04 3.95 4.00 2dbmA6 SER 51 HB3 0.04 -0.03 -0.02 -0.04 3.93 3.88 2dbmA6 GLY 52 H 0.11 0.38 0.25 -0.55 8.43 8.62 2dbmA6 GLY 52 HA2 -0.46 0.07 0.73 -0.51 4.01 3.84 2dbmA6 GLY 52 HA3 -0.07 0.27 0.33 -0.51 4.01 4.03 2dbmA6 PHE 53 H -0.36 0.18 0.12 -0.55 8.34 7.73 2dbmA6 PHE 53 HA 0.36 0.46 1.11 -0.75 4.62 5.80 2dbmA6 PHE 53 HB2 0.22 -0.05 0.01 -0.04 3.15 3.29 2dbmA6 PHE 53 HB3 0.23 -0.02 0.10 -0.04 3.06 3.33 2dbmA6 PHE 53 HD2 0.00 0.06 -0.12 -0.04 7.28 7.18 2dbmA6 PHE 53 HE2 0.00 0.02 -0.08 -0.04 7.38 7.28 2dbmA6 PHE 53 HZ 0.00 0.03 -0.05 -0.04 7.32 7.26 2dbmA6 PHE 54 H 0.19 0.33 0.34 -0.55 8.34 8.66 2dbmA6 PHE 54 HA 0.34 0.16 0.90 -0.75 4.62 5.27 2dbmA6 PHE 54 HB2 0.39 0.06 0.05 -0.04 3.15 3.60 2dbmA6 PHE 54 HB3 0.38 0.18 -0.07 -0.04 3.06 3.51 2dbmA6 PHE 54 HD2 0.22 0.06 -0.15 -0.04 7.28 7.37 2dbmA6 PHE 54 HE2 0.17 -0.04 -0.22 -0.04 7.38 7.24 2dbmA6 PHE 54 HZ 0.11 0.16 -0.20 -0.04 7.32 7.34 2dbmA6 PRO 55 HA -1.12 0.19 0.60 -0.51 4.44 3.60 2dbmA6 PRO 55 HB2 -0.23 -0.10 0.01 -0.04 2.28 1.92 2dbmA6 PRO 55 HB3 -0.95 0.04 0.11 -0.04 2.02 1.19 2dbmA6 PRO 55 HG2 0.16 -0.00 0.03 -0.04 2.03 2.18 2dbmA6 PRO 55 HG3 -0.63 0.07 0.04 -0.04 2.03 1.47 2dbmA6 PRO 55 HD2 0.21 0.17 0.20 -0.04 3.68 4.23 2dbmA6 PRO 55 HD3 -0.62 0.14 0.16 -0.04 3.65 3.29 2dbmA6 ILE 56 H -0.37 0.50 0.39 -0.55 8.25 8.22 2dbmA6 ILE 56 HA -0.00 0.20 0.78 -0.75 4.18 4.41 2dbmA6 ILE 56 HB -0.18 -0.04 0.10 -0.04 1.89 1.72 2dbmA6 ILE 56 HG12 -0.34 0.01 -0.25 -0.04 1.49 0.87 2dbmA6 ILE 56 HG13 -0.41 0.08 -0.50 -0.04 1.21 0.33 2dbmA6 ILE 56 HG23 0.03 0.07 0.02 -0.04 0.93 1.01 2dbmA6 ILE 56 HD13 -0.75 -0.05 -0.28 -0.04 0.88 -0.24 2dbmA6 ASN 57 H -0.20 0.05 0.14 -0.55 8.53 7.98 2dbmA6 ASN 57 HA -0.12 0.12 0.33 -0.75 4.76 4.34 2dbmA6 ASN 57 HB2 -0.19 -0.04 0.15 -0.04 2.88 2.76 2dbmA6 ASN 57 HB3 -0.34 0.01 -0.04 -0.04 2.79 2.38 2dbmA6 ASN 57 HD21 -0.37 -0.01 -0.05 -0.04 7.03 6.57 2dbmA6 ASN 57 HD22 -0.16 0.01 0.02 -0.04 7.74 7.56 2dbmA6 TYR 58 H 0.00 -0.07 -1.03 -0.55 8.29 6.65 2dbmA6 TYR 58 HA 0.05 0.17 0.75 -0.75 4.56 4.78 2dbmA6 TYR 58 HB2 0.06 0.04 -0.09 -0.04 3.06 3.03 2dbmA6 TYR 58 HB3 0.04 -0.03 -0.12 -0.04 2.98 2.83 2dbmA6 TYR 58 HD2 0.07 -0.06 -0.07 -0.04 7.15 7.05 2dbmA6 TYR 58 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.69 2dbmA6 VAL 59 H 0.02 0.08 -0.09 -0.55 8.24 7.70 2dbmA6 VAL 59 HA -0.10 0.14 1.06 -0.75 4.13 4.47 2dbmA6 VAL 59 HB -0.05 -0.03 -0.32 -0.04 2.12 1.68 2dbmA6 VAL 59 HG13 -0.36 -0.03 -0.12 -0.04 0.97 0.41 2dbmA6 VAL 59 HG23 0.25 -0.01 -0.09 -0.04 0.95 1.06 2dbmA6 GLU 60 H -0.04 0.67 0.32 -0.55 8.60 9.01 2dbmA6 GLU 60 HA 0.01 0.15 0.75 -0.75 4.29 4.44 2dbmA6 GLU 60 HB2 -0.03 0.03 0.05 -0.04 2.09 2.10 2dbmA6 GLU 60 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.90 2dbmA6 GLU 60 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.30 2dbmA6 GLU 60 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 2dbmA6 ILE 61 H 0.04 0.19 0.12 -0.55 8.25 8.06 2dbmA6 ILE 61 HA 0.01 0.05 0.67 -0.75 4.18 4.16 2dbmA6 ILE 61 HB 0.07 0.00 0.11 -0.04 1.89 2.03 2dbmA6 ILE 61 HG12 0.24 0.05 -0.04 -0.04 1.49 1.69 2dbmA6 ILE 61 HG13 0.22 -0.01 -0.07 -0.04 1.21 1.32 2dbmA6 ILE 61 HG23 -0.00 -0.02 -0.35 -0.04 0.93 0.51 2dbmA6 ILE 61 HD13 -0.14 0.01 -0.20 -0.04 0.88 0.50 2dbmA6 LEU 62 H -0.01 0.27 0.29 -0.55 8.37 8.38 2dbmA6 LEU 62 HA -0.00 0.12 0.62 -0.75 4.35 4.34 2dbmA6 LEU 62 HB2 -0.01 0.07 0.13 -0.04 1.64 1.79 2dbmA6 LEU 62 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 2dbmA6 LEU 62 HG -0.01 0.03 0.02 -0.04 1.64 1.64 2dbmA6 LEU 62 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.79 2dbmA6 LEU 62 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 2dbmA6 VAL 63 H -0.02 0.23 0.11 -0.55 8.24 8.01 2dbmA6 VAL 63 HA -0.00 0.19 0.93 -0.75 4.13 4.49 2dbmA6 VAL 63 HB -0.02 -0.19 0.25 -0.04 2.12 2.12 2dbmA6 VAL 63 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.76 2dbmA6 VAL 63 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 2dbmA6 ALA 64 H 0.00 0.18 0.01 -0.55 8.40 8.05 2dbmA6 ALA 64 HA 0.02 -0.05 0.36 -0.75 4.34 3.92 2dbmA6 ALA 64 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2dbmA6 LEU 65 H 0.02 0.02 0.16 -0.55 8.37 8.03 2dbmA6 LEU 65 HA 0.01 0.10 0.34 -0.75 4.35 4.04 2dbmA6 LEU 65 HB2 0.09 -0.03 0.11 -0.04 1.64 1.78 2dbmA6 LEU 65 HB3 0.08 -0.06 0.05 -0.04 1.64 1.67 2dbmA6 LEU 65 HG -0.09 0.03 0.03 -0.04 1.64 1.57 2dbmA6 LEU 65 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.80 2dbmA6 LEU 65 HD23 0.00 0.00 -0.10 -0.04 0.89 0.76 2dbmA6 PRO 66 HA 0.02 0.13 0.38 -0.51 4.44 4.46 2dbmA6 PRO 66 HB2 0.03 0.00 0.09 -0.04 2.28 2.36 2dbmA6 PRO 66 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 2dbmA6 PRO 66 HG2 0.05 0.02 0.00 -0.04 2.03 2.05 2dbmA6 PRO 66 HG3 0.03 0.05 0.08 -0.04 2.03 2.14 2dbmA6 PRO 66 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 2dbmA6 PRO 66 HD3 0.02 0.15 0.18 -0.04 3.65 3.96 2dbmA6 HIS 67 H 0.13 -0.08 -0.88 -0.55 8.41 7.04 2dbmA6 HIS 67 HA 0.02 0.05 0.44 -0.75 4.63 4.38 2dbmA6 HIS 67 HB2 0.03 -0.01 0.02 -0.04 3.26 3.27 2dbmA6 HIS 67 HB3 0.03 -0.03 -0.01 -0.04 3.20 3.15 2dbmA6 HIS 67 HD2 0.02 0.02 -0.07 -0.04 6.97 6.89 2dbmA6 HIS 67 HE1 0.02 -0.01 -0.08 -0.04 7.75 7.63 2dbmA6 SER 68 H -0.14 0.18 0.13 -0.55 8.46 8.09 2dbmA6 SER 68 HA -0.43 0.03 0.55 -0.75 4.49 3.88 2dbmA6 SER 68 HB2 -0.11 0.15 -0.27 -0.04 3.95 3.68 2dbmA6 SER 68 HB3 -0.08 -0.02 -0.00 -0.04 3.93 3.79 2dbmA6 GLY 69 H -0.22 0.15 0.03 -0.55 8.43 7.85 2dbmA6 GLY 69 HA2 -0.02 0.19 0.95 -0.51 4.01 4.62 2dbmA6 GLY 69 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.85 2dbmA6 PRO 70 HA -0.01 0.04 0.48 -0.51 4.44 4.44 2dbmA6 PRO 70 HB2 -0.01 0.10 -0.01 -0.04 2.28 2.32 2dbmA6 PRO 70 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2dbmA6 PRO 70 HG2 -0.01 0.04 0.09 -0.04 2.03 2.10 2dbmA6 PRO 70 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 2dbmA6 PRO 70 HD2 -0.03 -0.00 0.24 -0.04 3.68 3.84 2dbmA6 PRO 70 HD3 0.01 0.12 0.18 -0.04 3.65 3.92 2dbmA6 SER 71 H -0.01 0.10 0.19 -0.55 8.46 8.19 2dbmA6 SER 71 HA -0.02 0.20 0.86 -0.75 4.49 4.78 2dbmA6 SER 71 HB2 -0.01 -0.00 0.09 -0.04 3.95 3.99 2dbmA6 SER 71 HB3 -0.01 -0.04 0.15 -0.04 3.93 3.99 2dbmA6 SER 72 H -0.01 0.11 0.13 -0.55 8.46 8.14 2dbmA6 SER 72 HA -0.01 0.15 0.61 -0.75 4.49 4.49 2dbmA6 SER 72 HB2 -0.00 -0.05 0.12 -0.04 3.95 3.98 2dbmA6 SER 72 HB3 -0.01 0.04 0.08 -0.04 3.93 4.00 2dbmA6 GLY 73 H -0.00 0.13 0.06 -0.55 8.43 8.07 2dbmA6 GLY 73 HA2 -0.00 0.03 0.18 -0.51 4.01 3.72 2dbmA6 GLY 73 HA3 -0.00 0.23 0.60 -0.51 4.01 4.33