============================================================================= 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 -10.786 -8.983 2.532 -99.200 -91.000 PHE 16 1.000 -5.631 -4.827 -6.585 -99.200 -91.000 PHE 26 1.000 -3.272 -5.440 -1.666 -99.200 -91.000 TRP 42 1.040 -6.136 3.606 -6.343 -99.200 -91.000 TRP6 42 1.020 -5.895 1.453 -7.276 -99.200 -91.000 TYR 43 0.840 -1.485 5.216 0.906 -99.200 -91.000 HIS 48 0.900 8.331 -11.043 -3.010 -99.200 -91.000 HIS 50 0.900 7.863 -7.225 -9.355 -99.200 -91.000 PHE 53 1.000 0.830 3.767 -10.009 -99.200 -91.000 PHE 54 1.000 -0.463 -0.084 -1.537 -99.200 -91.000 TYR 58 0.840 -10.046 -4.596 -2.325 -99.200 -91.000 HIS 67 0.900 -0.745 15.346 3.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbmA16 GLY 1 HA2 -0.01 -0.02 0.11 -0.51 4.01 3.58 2dbmA16 GLY 1 HA3 -0.01 -0.05 0.14 -0.51 4.01 3.59 2dbmA16 SER 2 H -0.01 0.08 0.03 -0.55 8.46 8.02 2dbmA16 SER 2 HA -0.01 0.07 0.57 -0.75 4.49 4.37 2dbmA16 SER 2 HB2 -0.02 -0.02 0.09 -0.04 3.95 3.96 2dbmA16 SER 2 HB3 -0.02 -0.04 0.15 -0.04 3.93 3.98 2dbmA16 SER 3 H -0.01 0.20 0.25 -0.55 8.46 8.35 2dbmA16 SER 3 HA -0.01 0.05 0.53 -0.75 4.49 4.30 2dbmA16 SER 3 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 2dbmA16 SER 3 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.88 2dbmA16 GLY 4 H -0.01 0.05 0.13 -0.55 8.43 8.04 2dbmA16 GLY 4 HA2 -0.02 -0.02 0.30 -0.51 4.01 3.76 2dbmA16 GLY 4 HA3 -0.02 0.23 0.94 -0.51 4.01 4.64 2dbmA16 SER 5 H -0.01 0.07 0.13 -0.55 8.46 8.10 2dbmA16 SER 5 HA -0.02 0.21 0.86 -0.75 4.49 4.79 2dbmA16 SER 5 HB2 -0.01 -0.05 0.18 -0.04 3.95 4.03 2dbmA16 SER 5 HB3 -0.01 0.02 0.00 -0.04 3.93 3.90 2dbmA16 SER 6 H -0.02 0.33 -0.01 -0.55 8.46 8.22 2dbmA16 SER 6 HA -0.01 0.01 0.59 -0.75 4.49 4.32 2dbmA16 SER 6 HB2 -0.01 -0.03 -0.17 -0.04 3.95 3.70 2dbmA16 SER 6 HB3 -0.01 0.00 -0.04 -0.04 3.93 3.84 2dbmA16 GLY 7 H -0.01 0.06 0.07 -0.55 8.43 8.01 2dbmA16 GLY 7 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2dbmA16 GLY 7 HA3 -0.01 0.11 0.39 -0.51 4.01 3.99 2dbmA16 PRO 8 HA -0.03 -0.02 0.46 -0.51 4.44 4.34 2dbmA16 PRO 8 HB2 -0.08 0.02 -0.02 -0.04 2.28 2.16 2dbmA16 PRO 8 HB3 -0.04 0.02 -0.07 -0.04 2.02 1.89 2dbmA16 PRO 8 HG2 -0.03 0.16 0.21 -0.04 2.03 2.33 2dbmA16 PRO 8 HG3 -0.03 0.01 0.09 -0.04 2.03 2.06 2dbmA16 PRO 8 HD2 -0.01 0.12 0.29 -0.04 3.68 4.04 2dbmA16 PRO 8 HD3 -0.01 0.07 0.19 -0.04 3.65 3.85 2dbmA16 CYS 9 H -0.03 0.12 0.30 -0.55 8.50 8.34 2dbmA16 CYS 9 HA -0.03 0.22 0.79 -0.75 4.58 4.80 2dbmA16 CYS 9 HB2 -0.03 -0.01 -0.07 -0.04 2.97 2.81 2dbmA16 CYS 9 HB3 -0.03 0.12 -0.22 -0.04 2.97 2.80 2dbmA16 CYS 10 H -0.03 0.51 0.22 -0.55 8.50 8.65 2dbmA16 CYS 10 HA -0.01 0.02 1.06 -0.75 4.58 4.90 2dbmA16 CYS 10 HB2 0.07 0.14 -0.02 -0.04 2.97 3.11 2dbmA16 CYS 10 HB3 0.07 -0.09 -0.07 -0.04 2.97 2.84 2dbmA16 ARG 11 H -0.03 0.40 0.29 -0.55 8.46 8.57 2dbmA16 ARG 11 HA -0.07 0.24 0.76 -0.75 4.34 4.51 2dbmA16 ARG 11 HB2 -0.04 0.02 0.02 -0.04 1.90 1.86 2dbmA16 ARG 11 HB3 -0.04 -0.08 0.04 -0.04 1.80 1.68 2dbmA16 ARG 11 HG2 -0.06 0.02 -0.13 -0.04 1.67 1.46 2dbmA16 ARG 11 HG3 -0.05 0.15 0.06 -0.04 1.67 1.78 2dbmA16 ARG 11 HD2 -0.03 0.03 0.00 -0.04 3.22 3.18 2dbmA16 ARG 11 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.06 2dbmA16 ALA 12 H -0.10 0.24 0.02 -0.55 8.40 8.02 2dbmA16 ALA 12 HA -0.33 0.15 0.95 -0.75 4.34 4.35 2dbmA16 ALA 12 HB3 -0.16 0.04 -0.02 -0.04 1.41 1.23 2dbmA16 LEU 13 H -0.06 0.50 0.34 -0.55 8.37 8.61 2dbmA16 LEU 13 HA -0.14 0.10 0.66 -0.75 4.35 4.22 2dbmA16 LEU 13 HB2 0.22 0.15 -0.00 -0.04 1.64 1.97 2dbmA16 LEU 13 HB3 -0.10 -0.02 0.05 -0.04 1.64 1.53 2dbmA16 LEU 13 HG -0.02 -0.12 -0.16 -0.04 1.64 1.30 2dbmA16 LEU 13 HD13 0.07 -0.00 -0.35 -0.04 0.93 0.61 2dbmA16 LEU 13 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 2dbmA16 TYR 14 H 0.15 0.20 0.04 -0.55 8.29 8.13 2dbmA16 TYR 14 HA 0.08 0.17 0.66 -0.75 4.56 4.71 2dbmA16 TYR 14 HB2 0.16 0.01 -0.07 -0.04 3.06 3.12 2dbmA16 TYR 14 HB3 0.06 -0.07 0.09 -0.04 2.98 3.02 2dbmA16 TYR 14 HD2 0.13 -0.04 -0.09 -0.04 7.15 7.11 2dbmA16 TYR 14 HE2 0.07 -0.02 -0.02 -0.04 6.85 6.83 2dbmA16 ASP 15 H 0.24 0.20 0.10 -0.55 8.40 8.39 2dbmA16 ASP 15 HA 0.25 0.18 0.92 -0.75 4.63 5.22 2dbmA16 ASP 15 HB2 0.04 0.10 0.05 -0.04 2.71 2.85 2dbmA16 ASP 15 HB3 0.09 -0.08 0.10 -0.04 2.70 2.76 2dbmA16 PHE 16 H 0.11 0.30 0.10 -0.55 8.34 8.29 2dbmA16 PHE 16 HA -0.29 0.12 0.81 -0.75 4.62 4.51 2dbmA16 PHE 16 HB2 -0.42 -0.01 -0.04 -0.04 3.15 2.63 2dbmA16 PHE 16 HB3 -1.83 -0.04 0.11 -0.04 3.06 1.26 2dbmA16 PHE 16 HD2 -0.47 -0.01 -0.05 -0.04 7.28 6.71 2dbmA16 PHE 16 HE2 0.10 0.01 -0.10 -0.04 7.38 7.34 2dbmA16 PHE 16 HZ 0.27 -0.05 -0.04 -0.04 7.32 7.46 2dbmA16 GLU 17 H -0.68 0.16 0.15 -0.55 8.60 7.69 2dbmA16 GLU 17 HA -0.44 0.23 0.92 -0.75 4.29 4.25 2dbmA16 GLU 17 HB2 -0.29 -0.04 0.05 -0.04 2.09 1.77 2dbmA16 GLU 17 HB3 -0.24 0.08 -0.05 -0.04 1.99 1.74 2dbmA16 GLU 17 HG2 -0.14 -0.00 -0.07 -0.04 2.34 2.09 2dbmA16 GLU 17 HG3 -0.18 0.08 -0.22 -0.04 2.34 1.98 2dbmA16 PRO 18 HA -0.23 -0.01 0.39 -0.51 4.44 4.09 2dbmA16 PRO 18 HB2 -0.08 0.09 -0.04 -0.04 2.28 2.21 2dbmA16 PRO 18 HB3 -0.06 0.03 -0.09 -0.04 2.02 1.86 2dbmA16 PRO 18 HG2 -0.14 0.03 0.11 -0.04 2.03 1.99 2dbmA16 PRO 18 HG3 -0.13 0.02 0.08 -0.04 2.03 1.96 2dbmA16 PRO 18 HD2 -0.24 0.10 0.20 -0.04 3.68 3.69 2dbmA16 PRO 18 HD3 -0.28 0.11 0.17 -0.04 3.65 3.61 2dbmA16 GLU 19 H -0.05 0.11 0.24 -0.55 8.60 8.35 2dbmA16 GLU 19 HA -0.07 0.15 0.66 -0.75 4.29 4.28 2dbmA16 GLU 19 HB2 0.04 -0.04 0.11 -0.04 2.09 2.16 2dbmA16 GLU 19 HB3 -0.00 -0.01 0.06 -0.04 1.99 1.99 2dbmA16 GLU 19 HG2 -0.11 0.15 -0.01 -0.04 2.34 2.33 2dbmA16 GLU 19 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 2dbmA16 ASN 20 H 0.03 0.04 0.08 -0.55 8.53 8.13 2dbmA16 ASN 20 HA -0.01 0.20 0.88 -0.75 4.76 5.07 2dbmA16 ASN 20 HB2 0.00 -0.01 0.08 -0.04 2.88 2.91 2dbmA16 ASN 20 HB3 0.01 0.02 -0.03 -0.04 2.79 2.75 2dbmA16 ASN 20 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 2dbmA16 ASN 20 HD22 0.00 0.16 -0.12 -0.04 7.74 7.74 2dbmA16 GLU 21 H -0.01 0.08 0.10 -0.55 8.60 8.22 2dbmA16 GLU 21 HA -0.03 0.08 0.34 -0.75 4.29 3.93 2dbmA16 GLU 21 HB2 -0.01 0.01 0.08 -0.04 2.09 2.12 2dbmA16 GLU 21 HB3 -0.02 -0.05 0.13 -0.04 1.99 2.01 2dbmA16 GLU 21 HG2 -0.01 0.02 0.06 -0.04 2.34 2.36 2dbmA16 GLU 21 HG3 -0.02 0.04 0.05 -0.04 2.34 2.37 2dbmA16 GLY 22 H -0.08 0.11 0.16 -0.55 8.43 8.08 2dbmA16 GLY 22 HA2 -0.33 0.04 0.39 -0.51 4.01 3.60 2dbmA16 GLY 22 HA3 -0.18 0.04 0.40 -0.51 4.01 3.76 2dbmA16 GLU 23 H -0.11 0.14 -0.09 -0.55 8.60 8.00 2dbmA16 GLU 23 HA 0.09 0.18 0.88 -0.75 4.29 4.69 2dbmA16 GLU 23 HB2 0.05 0.26 -0.04 -0.04 2.09 2.31 2dbmA16 GLU 23 HB3 0.22 -0.08 -0.09 -0.04 1.99 2.00 2dbmA16 GLU 23 HG2 0.33 0.10 0.14 -0.04 2.34 2.86 2dbmA16 GLU 23 HG3 0.08 0.20 -0.26 -0.04 2.34 2.32 2dbmA16 LEU 24 H 0.28 0.43 -0.26 -0.55 8.37 8.28 2dbmA16 LEU 24 HA 0.06 0.14 0.72 -0.75 4.35 4.52 2dbmA16 LEU 24 HB2 0.15 -0.20 -0.16 -0.04 1.64 1.39 2dbmA16 LEU 24 HB3 0.35 0.02 -0.30 -0.04 1.64 1.66 2dbmA16 LEU 24 HG 0.11 0.16 -0.42 -0.04 1.64 1.45 2dbmA16 LEU 24 HD13 0.11 0.04 -0.19 -0.04 0.93 0.85 2dbmA16 LEU 24 HD23 0.03 0.01 -0.25 -0.04 0.89 0.64 2dbmA16 GLY 25 H -0.01 0.17 0.07 -0.55 8.43 8.11 2dbmA16 GLY 25 HA2 -0.06 0.04 0.46 -0.51 4.01 3.93 2dbmA16 GLY 25 HA3 -0.13 0.05 0.32 -0.51 4.01 3.74 2dbmA16 PHE 26 H -0.56 0.18 0.24 -0.55 8.34 7.65 2dbmA16 PHE 26 HA 0.04 0.20 0.85 -0.75 4.62 4.95 2dbmA16 PHE 26 HB2 0.01 0.03 0.05 -0.04 3.15 3.20 2dbmA16 PHE 26 HB3 -0.04 0.05 -0.15 -0.04 3.06 2.88 2dbmA16 PHE 26 HD2 0.07 0.05 -0.29 -0.04 7.28 7.07 2dbmA16 PHE 26 HE2 0.22 0.02 -0.13 -0.04 7.38 7.45 2dbmA16 PHE 26 HZ 0.11 -0.09 -0.12 -0.04 7.32 7.19 2dbmA16 LYS 27 H 0.24 0.22 0.15 -0.55 8.42 8.48 2dbmA16 LYS 27 HA 0.20 0.11 0.94 -0.75 4.32 4.81 2dbmA16 LYS 27 HB2 0.09 0.01 -0.13 -0.04 1.87 1.79 2dbmA16 LYS 27 HB3 0.08 0.01 -0.02 -0.04 1.79 1.82 2dbmA16 LYS 27 HG2 0.05 0.06 -0.00 -0.04 1.46 1.53 2dbmA16 LYS 27 HG3 0.06 -0.01 0.08 -0.04 1.46 1.55 2dbmA16 LYS 27 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2dbmA16 LYS 27 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 2dbmA16 LYS 27 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2dbmA16 LYS 27 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 2dbmA16 GLU 28 H 0.11 0.06 -0.08 -0.55 8.60 8.14 2dbmA16 GLU 28 HA 0.01 0.09 0.12 -0.75 4.29 3.75 2dbmA16 GLU 28 HB2 0.02 -0.09 -0.15 -0.04 2.09 1.83 2dbmA16 GLU 28 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 2dbmA16 GLU 28 HG2 -0.05 0.01 -0.21 -0.04 2.34 2.05 2dbmA16 GLU 28 HG3 -0.11 0.11 -0.20 -0.04 2.34 2.10 2dbmA16 GLY 29 H -0.04 0.61 0.35 -0.55 8.43 8.80 2dbmA16 GLY 29 HA2 -0.03 -0.03 0.44 -0.51 4.01 3.88 2dbmA16 GLY 29 HA3 -0.01 0.13 0.72 -0.51 4.01 4.33 2dbmA16 ASP 30 H 0.02 0.44 -0.56 -0.55 8.40 7.75 2dbmA16 ASP 30 HA 0.00 -0.01 0.45 -0.75 4.63 4.31 2dbmA16 ASP 30 HB2 0.07 -0.12 0.18 -0.04 2.71 2.80 2dbmA16 ASP 30 HB3 0.05 0.01 0.05 -0.04 2.70 2.76 2dbmA16 ILE 31 H -0.03 0.11 0.26 -0.55 8.25 8.04 2dbmA16 ILE 31 HA -0.07 0.22 0.83 -0.75 4.18 4.41 2dbmA16 ILE 31 HB -0.04 -0.04 0.16 -0.04 1.89 1.94 2dbmA16 ILE 31 HG12 -0.03 -0.02 0.15 -0.04 1.49 1.55 2dbmA16 ILE 31 HG13 -0.03 0.06 -0.03 -0.04 1.21 1.16 2dbmA16 ILE 31 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 2dbmA16 ILE 31 HD13 -0.04 0.08 -0.07 -0.04 0.88 0.81 2dbmA16 ILE 32 H -0.12 0.64 0.31 -0.55 8.25 8.53 2dbmA16 ILE 32 HA -0.13 0.11 0.85 -0.75 4.18 4.26 2dbmA16 ILE 32 HB -0.47 -0.03 0.10 -0.04 1.89 1.44 2dbmA16 ILE 32 HG12 -0.29 -0.02 -0.14 -0.04 1.49 0.99 2dbmA16 ILE 32 HG13 -0.11 -0.00 -0.26 -0.04 1.21 0.79 2dbmA16 ILE 32 HG23 -0.96 0.05 -0.17 -0.04 0.93 -0.19 2dbmA16 ILE 32 HD13 -0.29 0.01 -0.10 -0.04 0.88 0.46 2dbmA16 THR 33 H -0.06 0.24 0.23 -0.55 8.28 8.14 2dbmA16 THR 33 HA -0.02 0.14 0.47 -0.75 4.39 4.22 2dbmA16 THR 33 HB 0.01 -0.30 0.19 -0.04 4.32 4.17 2dbmA16 THR 33 HG23 0.00 0.05 0.05 -0.04 1.22 1.28 2dbmA16 LEU 34 H -0.00 0.39 0.31 -0.55 8.37 8.52 2dbmA16 LEU 34 HA 0.08 0.07 0.87 -0.75 4.35 4.62 2dbmA16 LEU 34 HB2 -0.07 0.20 0.09 -0.04 1.64 1.82 2dbmA16 LEU 34 HB3 -0.15 -0.09 -0.06 -0.04 1.64 1.30 2dbmA16 LEU 34 HG -0.03 0.05 -0.38 -0.04 1.64 1.24 2dbmA16 LEU 34 HD13 -0.24 -0.04 -0.29 -0.04 0.93 0.32 2dbmA16 LEU 34 HD23 -0.09 0.02 -0.13 -0.04 0.89 0.64 2dbmA16 THR 35 H 0.09 0.42 0.35 -0.55 8.28 8.59 2dbmA16 THR 35 HA 0.03 0.18 1.01 -0.75 4.39 4.86 2dbmA16 THR 35 HB 0.05 -0.04 0.04 -0.04 4.32 4.33 2dbmA16 THR 35 HG23 0.05 -0.05 -0.23 -0.04 1.22 0.95 2dbmA16 ASN 36 H 0.12 0.43 0.42 -0.55 8.53 8.95 2dbmA16 ASN 36 HA 0.05 0.18 0.63 -0.75 4.76 4.87 2dbmA16 ASN 36 HB2 0.09 -0.05 -0.11 -0.04 2.88 2.77 2dbmA16 ASN 36 HB3 0.06 0.01 -0.01 -0.04 2.79 2.80 2dbmA16 ASN 36 HD21 0.06 -0.06 -0.11 -0.04 7.03 6.88 2dbmA16 ASN 36 HD22 0.04 0.01 -0.03 -0.04 7.74 7.71 2dbmA16 GLN 37 H 0.05 0.26 0.14 -0.55 8.47 8.38 2dbmA16 GLN 37 HA 0.15 0.02 0.95 -0.75 4.36 4.74 2dbmA16 GLN 37 HB2 0.33 -0.01 -0.02 -0.04 2.15 2.41 2dbmA16 GLN 37 HB3 0.05 -0.01 0.09 -0.04 2.02 2.10 2dbmA16 GLN 37 HG2 -0.04 -0.01 -0.27 -0.04 2.40 2.05 2dbmA16 GLN 37 HG3 -0.06 0.05 0.11 -0.04 2.39 2.44 2dbmA16 GLN 37 HE21 -0.29 -0.07 -0.14 -0.04 6.97 6.43 2dbmA16 GLN 37 HE22 -0.30 -0.04 -0.16 -0.04 7.69 7.15 2dbmA16 ILE 38 H -0.04 0.07 -0.02 -0.55 8.25 7.71 2dbmA16 ILE 38 HA -0.12 0.19 0.76 -0.75 4.18 4.26 2dbmA16 ILE 38 HB -0.49 -0.06 0.04 -0.04 1.89 1.33 2dbmA16 ILE 38 HG12 -0.50 0.02 -0.07 -0.04 1.49 0.90 2dbmA16 ILE 38 HG13 -0.15 0.05 -0.17 -0.04 1.21 0.90 2dbmA16 ILE 38 HG23 -0.38 -0.00 -0.11 -0.04 0.93 0.39 2dbmA16 ILE 38 HD13 -0.08 -0.01 -0.23 -0.04 0.88 0.52 2dbmA16 ASP 39 H -0.09 -0.01 0.04 -0.55 8.40 7.79 2dbmA16 ASP 39 HA -0.09 0.29 0.83 -0.75 4.63 4.91 2dbmA16 ASP 39 HB2 0.23 -0.15 0.07 -0.04 2.71 2.82 2dbmA16 ASP 39 HB3 0.01 -0.02 0.17 -0.04 2.70 2.81 2dbmA16 GLU 40 H 0.02 0.14 0.16 -0.55 8.60 8.38 2dbmA16 GLU 40 HA -0.06 0.25 0.66 -0.75 4.29 4.40 2dbmA16 GLU 40 HB2 -0.00 -0.05 0.12 -0.04 2.09 2.12 2dbmA16 GLU 40 HB3 -0.03 0.04 0.07 -0.04 1.99 2.03 2dbmA16 GLU 40 HG2 -0.02 0.00 -0.06 -0.04 2.34 2.22 2dbmA16 GLU 40 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 2dbmA16 ASN 41 H 0.12 -0.06 -0.06 -0.55 8.53 7.99 2dbmA16 ASN 41 HA -0.24 0.29 0.84 -0.75 4.76 4.89 2dbmA16 ASN 41 HB2 0.03 -0.03 0.03 -0.04 2.88 2.87 2dbmA16 ASN 41 HB3 -0.33 -0.10 0.19 -0.04 2.79 2.51 2dbmA16 ASN 41 HD21 -0.02 -0.11 -0.20 -0.04 7.03 6.66 2dbmA16 ASN 41 HD22 -0.05 0.05 -0.08 -0.04 7.74 7.62 2dbmA16 TRP 42 H -0.01 0.08 -0.21 -0.55 7.97 7.29 2dbmA16 TRP 42 HA -0.40 0.33 1.00 -0.75 4.62 4.79 2dbmA16 TRP 42 HB2 -0.19 -0.19 0.04 -0.04 3.23 2.84 2dbmA16 TRP 42 HB3 -0.12 0.10 0.07 -0.04 3.23 3.23 2dbmA16 TRP 42 HD1 -0.14 -0.30 -0.17 -0.04 7.22 6.56 2dbmA16 TRP 42 HE1 -0.07 0.02 -0.07 -0.04 10.20 10.04 2dbmA16 TRP 42 HE3 0.07 -0.03 -0.63 -0.04 7.59 6.96 2dbmA16 TRP 42 HZ2 0.01 0.00 -0.04 -0.04 7.44 7.37 2dbmA16 TRP 42 HZ3 0.12 0.15 -0.08 -0.04 7.13 7.28 2dbmA16 TRP 42 HH2 0.11 0.01 -0.03 -0.04 7.19 7.24 2dbmA16 TYR 43 H -0.27 0.41 0.32 -0.55 8.29 8.21 2dbmA16 TYR 43 HA -0.03 0.16 0.98 -0.75 4.56 4.92 2dbmA16 TYR 43 HB2 -1.20 0.03 -0.03 -0.04 3.06 1.82 2dbmA16 TYR 43 HB3 0.12 0.01 0.07 -0.04 2.98 3.14 2dbmA16 TYR 43 HD2 -0.10 0.01 -0.06 -0.04 7.15 6.95 2dbmA16 TYR 43 HE2 -0.04 0.00 -0.12 -0.04 6.85 6.65 2dbmA16 GLU 44 H 0.35 0.41 0.34 -0.55 8.60 9.15 2dbmA16 GLU 44 HA 0.47 0.28 1.00 -0.75 4.29 5.29 2dbmA16 GLU 44 HB2 0.26 -0.11 -0.25 -0.04 2.09 1.95 2dbmA16 GLU 44 HB3 0.21 -0.13 0.14 -0.04 1.99 2.17 2dbmA16 GLU 44 HG2 0.24 0.03 -0.20 -0.04 2.34 2.36 2dbmA16 GLU 44 HG3 0.46 0.02 -0.14 -0.04 2.34 2.64 2dbmA16 GLY 45 H 0.38 0.34 0.20 -0.55 8.43 8.80 2dbmA16 GLY 45 HA2 0.14 0.07 0.67 -0.51 4.01 4.37 2dbmA16 GLY 45 HA3 0.15 0.43 0.19 -0.51 4.01 4.26 2dbmA16 MET 46 H 0.05 0.13 0.11 -0.55 8.47 8.20 2dbmA16 MET 46 HA 0.07 0.43 1.03 -0.75 4.52 5.29 2dbmA16 MET 46 HB2 0.02 -0.01 0.08 -0.04 2.15 2.21 2dbmA16 MET 46 HB3 0.02 -0.09 -0.05 -0.04 2.03 1.86 2dbmA16 MET 46 HG2 0.04 0.04 -0.20 -0.04 2.63 2.46 2dbmA16 MET 46 HG3 0.05 -0.01 -0.23 -0.04 2.56 2.32 2dbmA16 MET 46 HE3 0.02 0.00 -0.06 -0.04 2.10 2.02 2dbmA16 LEU 47 H 0.09 0.60 0.23 -0.55 8.37 8.74 2dbmA16 LEU 47 HA 0.01 0.09 0.75 -0.75 4.35 4.45 2dbmA16 LEU 47 HB2 0.04 0.03 -0.31 -0.04 1.64 1.36 2dbmA16 LEU 47 HB3 0.12 0.01 0.07 -0.04 1.64 1.80 2dbmA16 LEU 47 HG 0.18 -0.04 -0.10 -0.04 1.64 1.64 2dbmA16 LEU 47 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 2dbmA16 LEU 47 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 2dbmA16 HIS 48 H -0.07 0.20 0.12 -0.55 8.41 8.12 2dbmA16 HIS 48 HA 0.03 0.05 0.34 -0.75 4.63 4.29 2dbmA16 HIS 48 HB2 0.17 0.18 -0.31 -0.04 3.26 3.25 2dbmA16 HIS 48 HB3 0.17 0.02 0.27 -0.04 3.20 3.61 2dbmA16 HIS 48 HD2 0.04 0.03 -0.08 -0.04 6.97 6.91 2dbmA16 HIS 48 HE1 0.02 0.00 0.01 -0.04 7.75 7.74 2dbmA16 GLY 49 H 0.00 0.02 -0.16 -0.55 8.43 7.75 2dbmA16 GLY 49 HA2 -0.06 -0.01 0.23 -0.51 4.01 3.66 2dbmA16 GLY 49 HA3 -0.14 0.13 0.47 -0.51 4.01 3.96 2dbmA16 HIS 50 H 0.08 0.02 -0.52 -0.55 8.41 7.45 2dbmA16 HIS 50 HA 0.02 0.18 0.92 -0.75 4.63 4.99 2dbmA16 HIS 50 HB2 0.05 0.22 0.09 -0.04 3.26 3.58 2dbmA16 HIS 50 HB3 0.02 -0.05 -0.03 -0.04 3.20 3.09 2dbmA16 HIS 50 HD2 0.08 0.08 0.03 -0.04 6.97 7.11 2dbmA16 HIS 50 HE1 -0.00 -0.05 -0.01 -0.04 7.75 7.64 2dbmA16 SER 51 H 0.09 0.21 0.08 -0.55 8.46 8.30 2dbmA16 SER 51 HA 0.10 0.41 1.08 -0.75 4.49 5.32 2dbmA16 SER 51 HB2 0.08 0.03 -0.05 -0.04 3.95 3.97 2dbmA16 SER 51 HB3 0.06 -0.03 -0.15 -0.04 3.93 3.77 2dbmA16 GLY 52 H 0.12 0.39 0.15 -0.55 8.43 8.54 2dbmA16 GLY 52 HA2 -0.38 0.15 0.54 -0.51 4.01 3.80 2dbmA16 GLY 52 HA3 -0.08 -0.01 -0.07 -0.51 4.01 3.34 2dbmA16 PHE 53 H -0.46 0.24 -0.09 -0.55 8.34 7.48 2dbmA16 PHE 53 HA 0.35 0.48 1.06 -0.75 4.62 5.75 2dbmA16 PHE 53 HB2 0.07 0.04 0.16 -0.04 3.15 3.38 2dbmA16 PHE 53 HB3 0.17 -0.06 0.11 -0.04 3.06 3.25 2dbmA16 PHE 53 HD2 -0.01 0.09 -0.06 -0.04 7.28 7.26 2dbmA16 PHE 53 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 2dbmA16 PHE 53 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.25 2dbmA16 PHE 54 H 0.50 0.33 0.31 -0.55 8.34 8.92 2dbmA16 PHE 54 HA 0.34 0.21 0.96 -0.75 4.62 5.36 2dbmA16 PHE 54 HB2 0.45 0.03 0.05 -0.04 3.15 3.64 2dbmA16 PHE 54 HB3 0.35 0.18 -0.06 -0.04 3.06 3.49 2dbmA16 PHE 54 HD2 0.32 0.09 -0.10 -0.04 7.28 7.55 2dbmA16 PHE 54 HE2 0.19 -0.02 -0.21 -0.04 7.38 7.29 2dbmA16 PHE 54 HZ 0.15 0.06 -0.15 -0.04 7.32 7.35 2dbmA16 PRO 55 HA -1.58 0.12 0.56 -0.51 4.44 3.02 2dbmA16 PRO 55 HB2 -0.41 -0.09 -0.03 -0.04 2.28 1.71 2dbmA16 PRO 55 HB3 -1.18 0.06 0.10 -0.04 2.02 0.96 2dbmA16 PRO 55 HG2 -0.02 -0.00 0.04 -0.04 2.03 2.01 2dbmA16 PRO 55 HG3 -1.46 0.06 0.03 -0.04 2.03 0.63 2dbmA16 PRO 55 HD2 -0.24 0.16 0.19 -0.04 3.68 3.76 2dbmA16 PRO 55 HD3 -0.95 0.17 0.15 -0.04 3.65 2.98 2dbmA16 ILE 56 H -0.67 0.56 0.39 -0.55 8.25 7.99 2dbmA16 ILE 56 HA -0.12 0.18 0.68 -0.75 4.18 4.17 2dbmA16 ILE 56 HB -0.34 -0.00 0.06 -0.04 1.89 1.56 2dbmA16 ILE 56 HG12 -0.58 0.01 -0.26 -0.04 1.49 0.62 2dbmA16 ILE 56 HG13 -0.67 0.07 -0.34 -0.04 1.21 0.23 2dbmA16 ILE 56 HG23 -0.05 0.02 -0.02 -0.04 0.93 0.84 2dbmA16 ILE 56 HD13 -1.02 0.03 -0.38 -0.04 0.88 -0.52 2dbmA16 ASN 57 H -0.39 0.07 0.06 -0.55 8.53 7.72 2dbmA16 ASN 57 HA -0.19 0.18 0.48 -0.75 4.76 4.47 2dbmA16 ASN 57 HB2 -0.45 -0.05 0.09 -0.04 2.88 2.43 2dbmA16 ASN 57 HB3 -0.42 0.04 0.10 -0.04 2.79 2.46 2dbmA16 ASN 57 HD21 -0.21 0.00 0.04 -0.04 7.03 6.82 2dbmA16 ASN 57 HD22 -0.14 0.01 0.02 -0.04 7.74 7.59 2dbmA16 TYR 58 H -0.07 0.03 -0.90 -0.55 8.29 6.80 2dbmA16 TYR 58 HA 0.07 0.21 0.79 -0.75 4.56 4.88 2dbmA16 TYR 58 HB2 0.17 0.05 -0.10 -0.04 3.06 3.14 2dbmA16 TYR 58 HB3 0.40 -0.05 -0.04 -0.04 2.98 3.24 2dbmA16 TYR 58 HD2 -0.15 -0.01 -0.05 -0.04 7.15 6.90 2dbmA16 TYR 58 HE2 -0.13 0.00 -0.05 -0.04 6.85 6.64 2dbmA16 VAL 59 H 0.01 0.17 -0.20 -0.55 8.24 7.67 2dbmA16 VAL 59 HA -0.11 -0.02 1.09 -0.75 4.13 4.34 2dbmA16 VAL 59 HB -0.06 0.20 -0.00 -0.04 2.12 2.22 2dbmA16 VAL 59 HG13 -0.64 -0.02 -0.16 -0.04 0.97 0.12 2dbmA16 VAL 59 HG23 0.25 0.06 0.01 -0.04 0.95 1.23 2dbmA16 GLU 60 H -0.04 0.45 0.19 -0.55 8.60 8.66 2dbmA16 GLU 60 HA 0.01 0.14 0.66 -0.75 4.29 4.35 2dbmA16 GLU 60 HB2 -0.01 0.00 -0.01 -0.04 2.09 2.03 2dbmA16 GLU 60 HB3 -0.02 -0.10 0.03 -0.04 1.99 1.86 2dbmA16 GLU 60 HG2 -0.01 -0.00 -0.08 -0.04 2.34 2.21 2dbmA16 GLU 60 HG3 0.00 0.04 -0.11 -0.04 2.34 2.23 2dbmA16 ILE 61 H 0.02 0.20 0.12 -0.55 8.25 8.04 2dbmA16 ILE 61 HA 0.03 0.15 0.86 -0.75 4.18 4.47 2dbmA16 ILE 61 HB 0.04 -0.00 0.12 -0.04 1.89 2.01 2dbmA16 ILE 61 HG12 0.08 0.09 -0.06 -0.04 1.49 1.56 2dbmA16 ILE 61 HG13 0.18 -0.02 -0.08 -0.04 1.21 1.25 2dbmA16 ILE 61 HG23 0.04 -0.01 -0.29 -0.04 0.93 0.63 2dbmA16 ILE 61 HD13 0.19 0.02 -0.27 -0.04 0.88 0.78 2dbmA16 LEU 62 H -0.00 0.30 0.22 -0.55 8.37 8.34 2dbmA16 LEU 62 HA -0.00 0.14 0.68 -0.75 4.35 4.41 2dbmA16 LEU 62 HB2 -0.01 0.08 0.10 -0.04 1.64 1.76 2dbmA16 LEU 62 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.62 2dbmA16 LEU 62 HG -0.01 -0.04 -0.06 -0.04 1.64 1.49 2dbmA16 LEU 62 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 2dbmA16 LEU 62 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.74 2dbmA16 VAL 63 H -0.01 0.25 0.12 -0.55 8.24 8.05 2dbmA16 VAL 63 HA -0.00 0.19 0.92 -0.75 4.13 4.48 2dbmA16 VAL 63 HB -0.02 -0.17 0.22 -0.04 2.12 2.11 2dbmA16 VAL 63 HG13 -0.01 0.03 -0.21 -0.04 0.97 0.74 2dbmA16 VAL 63 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.82 2dbmA16 ALA 64 H 0.00 0.19 0.00 -0.55 8.40 8.05 2dbmA16 ALA 64 HA 0.01 0.00 0.41 -0.75 4.34 4.01 2dbmA16 ALA 64 HB3 0.03 0.03 -0.05 -0.04 1.41 1.38 2dbmA16 LEU 65 H -0.03 0.07 0.10 -0.55 8.37 7.95 2dbmA16 LEU 65 HA -0.02 0.07 0.27 -0.75 4.35 3.91 2dbmA16 LEU 65 HB2 -0.01 -0.06 -0.06 -0.04 1.64 1.47 2dbmA16 LEU 65 HB3 -0.02 0.08 -0.07 -0.04 1.64 1.59 2dbmA16 LEU 65 HG -0.20 0.01 0.01 -0.04 1.64 1.42 2dbmA16 LEU 65 HD13 -0.15 -0.02 -0.13 -0.04 0.93 0.60 2dbmA16 LEU 65 HD23 -0.08 0.01 -0.12 -0.04 0.89 0.66 2dbmA16 PRO 66 HA 0.04 0.10 0.48 -0.51 4.44 4.55 2dbmA16 PRO 66 HB2 0.04 0.01 0.17 -0.04 2.28 2.46 2dbmA16 PRO 66 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 2dbmA16 PRO 66 HG2 0.03 0.02 0.16 -0.04 2.03 2.20 2dbmA16 PRO 66 HG3 0.02 0.02 0.12 -0.04 2.03 2.15 2dbmA16 PRO 66 HD2 0.00 0.07 0.15 -0.04 3.68 3.86 2dbmA16 PRO 66 HD3 0.00 0.12 0.17 -0.04 3.65 3.90 2dbmA16 HIS 67 H 0.12 0.34 0.27 -0.55 8.41 8.60 2dbmA16 HIS 67 HA 0.02 0.18 0.86 -0.75 4.63 4.93 2dbmA16 HIS 67 HB2 0.03 -0.00 -0.21 -0.04 3.26 3.04 2dbmA16 HIS 67 HB3 0.02 0.12 -0.08 -0.04 3.20 3.22 2dbmA16 HIS 67 HD2 0.02 0.07 0.09 -0.04 6.97 7.11 2dbmA16 HIS 67 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 2dbmA16 SER 68 H -0.85 0.14 0.11 -0.55 8.46 7.31 2dbmA16 SER 68 HA -0.09 0.11 0.80 -0.75 4.49 4.56 2dbmA16 SER 68 HB2 -0.12 -0.00 0.05 -0.04 3.95 3.83 2dbmA16 SER 68 HB3 -0.17 0.00 0.07 -0.04 3.93 3.79 2dbmA16 GLY 69 H -0.04 0.22 0.16 -0.55 8.43 8.23 2dbmA16 GLY 69 HA2 -0.03 0.02 0.31 -0.51 4.01 3.80 2dbmA16 GLY 69 HA3 -0.02 0.19 0.54 -0.51 4.01 4.21 2dbmA16 PRO 70 HA 0.00 0.06 0.46 -0.51 4.44 4.46 2dbmA16 PRO 70 HB2 0.00 0.06 0.12 -0.04 2.28 2.42 2dbmA16 PRO 70 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 2dbmA16 PRO 70 HG2 0.00 0.04 0.09 -0.04 2.03 2.13 2dbmA16 PRO 70 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2dbmA16 PRO 70 HD2 -0.00 0.13 0.14 -0.04 3.68 3.91 2dbmA16 PRO 70 HD3 -0.01 0.11 0.14 -0.04 3.65 3.85 2dbmA16 SER 71 H 0.01 0.31 0.31 -0.55 8.46 8.55 2dbmA16 SER 71 HA 0.02 0.06 0.31 -0.75 4.49 4.13 2dbmA16 SER 71 HB2 0.01 -0.01 0.18 -0.04 3.95 4.09 2dbmA16 SER 71 HB3 0.01 -0.04 0.02 -0.04 3.93 3.88 2dbmA16 SER 72 H 0.03 0.15 -0.67 -0.55 8.46 7.43 2dbmA16 SER 72 HA 0.03 0.15 0.71 -0.75 4.49 4.62 2dbmA16 SER 72 HB2 0.02 -0.11 0.02 -0.04 3.95 3.84 2dbmA16 SER 72 HB3 0.01 0.18 -0.20 -0.04 3.93 3.89 2dbmA16 GLY 73 H 0.04 0.11 -0.01 -0.55 8.43 8.03 2dbmA16 GLY 73 HA2 0.12 0.15 0.24 -0.51 4.01 4.02 2dbmA16 GLY 73 HA3 0.10 0.09 0.09 -0.51 4.01 3.78