============================================================================= 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 -10.416 -10.067 2.881 -99.200 -91.000 PHE 16 1.000 -5.956 -5.822 -7.300 -99.200 -91.000 PHE 26 1.000 -3.611 -6.184 -2.242 -99.200 -91.000 TRP 42 1.040 -6.213 3.636 -6.436 -99.200 -91.000 TRP6 42 1.020 -5.875 1.695 -7.734 -99.200 -91.000 TYR 43 0.840 -2.072 4.910 1.057 -99.200 -91.000 HIS 48 0.900 5.377 -7.475 -6.301 -99.200 -91.000 HIS 50 0.900 8.630 -6.266 -10.500 -99.200 -91.000 PHE 53 1.000 1.309 3.897 -9.491 -99.200 -91.000 PHE 54 1.000 -0.039 -0.574 -2.025 -99.200 -91.000 TYR 58 0.840 -9.415 -5.913 -2.154 -99.200 -91.000 HIS 67 0.900 5.640 14.435 2.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbmA15 GLY 1 HA2 -0.00 -0.06 0.19 -0.51 4.01 3.64 2dbmA15 GLY 1 HA3 -0.00 -0.04 0.19 -0.51 4.01 3.65 2dbmA15 SER 2 H -0.00 0.18 0.12 -0.55 8.46 8.21 2dbmA15 SER 2 HA -0.00 0.18 0.88 -0.75 4.49 4.78 2dbmA15 SER 2 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.87 2dbmA15 SER 2 HB3 -0.00 -0.02 -0.00 -0.04 3.93 3.87 2dbmA15 SER 3 H -0.00 0.27 0.14 -0.55 8.46 8.32 2dbmA15 SER 3 HA -0.00 0.09 0.62 -0.75 4.49 4.44 2dbmA15 SER 3 HB2 -0.00 0.05 -0.30 -0.04 3.95 3.66 2dbmA15 SER 3 HB3 -0.00 0.00 -0.03 -0.04 3.93 3.86 2dbmA15 GLY 4 H -0.00 0.19 0.00 -0.55 8.43 8.07 2dbmA15 GLY 4 HA2 -0.01 0.03 0.34 -0.51 4.01 3.86 2dbmA15 GLY 4 HA3 -0.01 0.17 0.89 -0.51 4.01 4.55 2dbmA15 SER 5 H -0.01 0.23 0.02 -0.55 8.46 8.16 2dbmA15 SER 5 HA -0.01 0.17 0.94 -0.75 4.49 4.84 2dbmA15 SER 5 HB2 -0.01 -0.00 0.04 -0.04 3.95 3.93 2dbmA15 SER 5 HB3 -0.01 0.08 -0.16 -0.04 3.93 3.80 2dbmA15 SER 6 H -0.00 0.19 0.06 -0.55 8.46 8.16 2dbmA15 SER 6 HA -0.00 0.15 0.90 -0.75 4.49 4.78 2dbmA15 SER 6 HB2 -0.00 -0.02 -0.05 -0.04 3.95 3.83 2dbmA15 SER 6 HB3 0.00 0.00 0.15 -0.04 3.93 4.04 2dbmA15 GLY 7 H -0.00 0.15 0.09 -0.55 8.43 8.13 2dbmA15 GLY 7 HA2 0.00 -0.00 0.29 -0.51 4.01 3.79 2dbmA15 GLY 7 HA3 0.00 0.23 0.82 -0.51 4.01 4.55 2dbmA15 PRO 8 HA -0.02 0.01 0.44 -0.51 4.44 4.36 2dbmA15 PRO 8 HB2 -0.05 0.01 -0.03 -0.04 2.28 2.17 2dbmA15 PRO 8 HB3 -0.02 0.08 -0.06 -0.04 2.02 1.97 2dbmA15 PRO 8 HG2 -0.01 0.13 0.19 -0.04 2.03 2.30 2dbmA15 PRO 8 HG3 0.00 0.00 0.10 -0.04 2.03 2.09 2dbmA15 PRO 8 HD2 0.00 0.17 0.30 -0.04 3.68 4.11 2dbmA15 PRO 8 HD3 0.00 0.09 0.18 -0.04 3.65 3.88 2dbmA15 CYS 9 H -0.02 0.15 0.26 -0.55 8.50 8.34 2dbmA15 CYS 9 HA -0.01 0.20 0.74 -0.75 4.58 4.76 2dbmA15 CYS 9 HB2 -0.01 -0.02 -0.04 -0.04 2.97 2.86 2dbmA15 CYS 9 HB3 -0.01 0.05 -0.32 -0.04 2.97 2.65 2dbmA15 CYS 10 H -0.00 0.29 0.13 -0.55 8.50 8.37 2dbmA15 CYS 10 HA -0.01 0.06 1.04 -0.75 4.58 4.92 2dbmA15 CYS 10 HB2 0.05 0.09 -0.11 -0.04 2.97 2.97 2dbmA15 CYS 10 HB3 0.03 -0.01 -0.20 -0.04 2.97 2.74 2dbmA15 ARG 11 H -0.02 0.63 0.35 -0.55 8.46 8.88 2dbmA15 ARG 11 HA -0.05 0.25 1.02 -0.75 4.34 4.80 2dbmA15 ARG 11 HB2 -0.03 -0.00 -0.05 -0.04 1.90 1.77 2dbmA15 ARG 11 HB3 -0.04 -0.04 0.10 -0.04 1.80 1.77 2dbmA15 ARG 11 HG2 -0.05 -0.01 -0.08 -0.04 1.67 1.48 2dbmA15 ARG 11 HG3 -0.06 0.09 -0.09 -0.04 1.67 1.57 2dbmA15 ARG 11 HD2 -0.04 0.03 -0.10 -0.04 3.22 3.07 2dbmA15 ARG 11 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.05 2dbmA15 ALA 12 H -0.09 0.42 0.25 -0.55 8.40 8.43 2dbmA15 ALA 12 HA -0.22 0.10 0.89 -0.75 4.34 4.36 2dbmA15 ALA 12 HB3 -0.25 0.07 0.15 -0.04 1.41 1.34 2dbmA15 LEU 13 H -0.12 0.62 0.40 -0.55 8.37 8.72 2dbmA15 LEU 13 HA -0.24 0.10 0.76 -0.75 4.35 4.21 2dbmA15 LEU 13 HB2 -0.22 0.07 0.12 -0.04 1.64 1.58 2dbmA15 LEU 13 HB3 -0.48 -0.04 0.10 -0.04 1.64 1.18 2dbmA15 LEU 13 HG -0.09 -0.02 0.01 -0.04 1.64 1.50 2dbmA15 LEU 13 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.73 2dbmA15 LEU 13 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.68 2dbmA15 TYR 14 H 0.02 0.17 0.11 -0.55 8.29 8.04 2dbmA15 TYR 14 HA 0.05 0.15 0.72 -0.75 4.56 4.73 2dbmA15 TYR 14 HB2 0.07 0.02 -0.02 -0.04 3.06 3.09 2dbmA15 TYR 14 HB3 0.02 -0.05 0.17 -0.04 2.98 3.08 2dbmA15 TYR 14 HD2 0.18 -0.01 0.04 -0.04 7.15 7.31 2dbmA15 TYR 14 HE2 0.07 -0.01 0.00 -0.04 6.85 6.87 2dbmA15 ASP 15 H 0.19 0.15 0.13 -0.55 8.40 8.32 2dbmA15 ASP 15 HA 0.32 0.22 0.65 -0.75 4.63 5.06 2dbmA15 ASP 15 HB2 -0.01 0.12 0.05 -0.04 2.71 2.83 2dbmA15 ASP 15 HB3 0.08 -0.17 0.10 -0.04 2.70 2.67 2dbmA15 PHE 16 H -0.28 0.66 0.29 -0.55 8.34 8.44 2dbmA15 PHE 16 HA -0.36 0.14 0.77 -0.75 4.62 4.42 2dbmA15 PHE 16 HB2 -0.74 0.06 -0.15 -0.04 3.15 2.28 2dbmA15 PHE 16 HB3 -2.15 -0.06 0.00 -0.04 3.06 0.80 2dbmA15 PHE 16 HD2 -0.32 0.02 -0.04 -0.04 7.28 6.90 2dbmA15 PHE 16 HE2 0.06 -0.07 -0.06 -0.04 7.38 7.27 2dbmA15 PHE 16 HZ 0.11 -0.14 0.04 -0.04 7.32 7.29 2dbmA15 GLU 17 H -1.09 0.18 0.13 -0.55 8.60 7.28 2dbmA15 GLU 17 HA -0.54 0.22 0.96 -0.75 4.29 4.17 2dbmA15 GLU 17 HB2 -0.36 -0.05 0.04 -0.04 2.09 1.68 2dbmA15 GLU 17 HB3 -0.31 0.13 -0.05 -0.04 1.99 1.71 2dbmA15 GLU 17 HG2 -0.25 -0.04 -0.30 -0.04 2.34 1.71 2dbmA15 GLU 17 HG3 -0.17 -0.01 -0.07 -0.04 2.34 2.05 2dbmA15 PRO 18 HA -0.13 -0.04 0.33 -0.51 4.44 4.09 2dbmA15 PRO 18 HB2 -0.07 0.12 -0.12 -0.04 2.28 2.17 2dbmA15 PRO 18 HB3 -0.06 0.01 -0.14 -0.04 2.02 1.79 2dbmA15 PRO 18 HG2 -0.15 0.05 0.07 -0.04 2.03 1.96 2dbmA15 PRO 18 HG3 -0.15 0.06 0.06 -0.04 2.03 1.96 2dbmA15 PRO 18 HD2 -0.27 0.11 0.21 -0.04 3.68 3.68 2dbmA15 PRO 18 HD3 -0.30 0.10 0.19 -0.04 3.65 3.61 2dbmA15 GLU 19 H 0.10 0.06 0.17 -0.55 8.60 8.39 2dbmA15 GLU 19 HA -0.01 0.19 0.68 -0.75 4.29 4.39 2dbmA15 GLU 19 HB2 0.16 0.04 0.08 -0.04 2.09 2.34 2dbmA15 GLU 19 HB3 0.15 -0.05 0.06 -0.04 1.99 2.11 2dbmA15 GLU 19 HG2 0.06 -0.02 -0.09 -0.04 2.34 2.25 2dbmA15 GLU 19 HG3 0.05 0.03 0.06 -0.04 2.34 2.44 2dbmA15 ASN 20 H 0.07 0.04 0.04 -0.55 8.53 8.14 2dbmA15 ASN 20 HA 0.00 0.28 0.75 -0.75 4.76 5.03 2dbmA15 ASN 20 HB2 0.01 -0.13 0.10 -0.04 2.88 2.82 2dbmA15 ASN 20 HB3 0.02 0.14 -0.01 -0.04 2.79 2.90 2dbmA15 ASN 20 HD21 0.09 0.04 -0.07 -0.04 7.03 7.05 2dbmA15 ASN 20 HD22 0.06 0.08 -0.16 -0.04 7.74 7.68 2dbmA15 GLU 21 H -0.01 0.18 0.13 -0.55 8.60 8.35 2dbmA15 GLU 21 HA -0.04 0.14 0.40 -0.75 4.29 4.03 2dbmA15 GLU 21 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 2dbmA15 GLU 21 HB3 -0.04 0.06 0.09 -0.04 1.99 2.06 2dbmA15 GLU 21 HG2 -0.03 0.05 0.06 -0.04 2.34 2.38 2dbmA15 GLU 21 HG3 -0.02 -0.04 0.12 -0.04 2.34 2.36 2dbmA15 GLY 22 H -0.01 -0.02 -0.43 -0.55 8.43 7.43 2dbmA15 GLY 22 HA2 -0.19 0.19 0.65 -0.51 4.01 4.16 2dbmA15 GLY 22 HA3 -0.02 -0.02 0.33 -0.51 4.01 3.80 2dbmA15 GLU 23 H -0.01 0.48 -0.54 -0.55 8.60 7.99 2dbmA15 GLU 23 HA 0.31 0.29 0.89 -0.75 4.29 5.03 2dbmA15 GLU 23 HB2 0.10 0.19 0.09 -0.04 2.09 2.43 2dbmA15 GLU 23 HB3 0.27 -0.00 0.01 -0.04 1.99 2.23 2dbmA15 GLU 23 HG2 0.23 0.18 -0.43 -0.04 2.34 2.28 2dbmA15 GLU 23 HG3 0.23 -0.35 0.06 -0.04 2.34 2.24 2dbmA15 LEU 24 H 0.41 0.46 0.08 -0.55 8.37 8.77 2dbmA15 LEU 24 HA 0.18 0.19 0.88 -0.75 4.35 4.85 2dbmA15 LEU 24 HB2 0.25 -0.18 -0.35 -0.04 1.64 1.32 2dbmA15 LEU 24 HB3 0.46 -0.01 -0.31 -0.04 1.64 1.73 2dbmA15 LEU 24 HG 0.31 0.09 -0.37 -0.04 1.64 1.62 2dbmA15 LEU 24 HD13 0.11 0.00 -0.08 -0.04 0.93 0.92 2dbmA15 LEU 24 HD23 0.04 -0.02 -0.17 -0.04 0.89 0.70 2dbmA15 GLY 25 H 0.02 0.18 -0.01 -0.55 8.43 8.07 2dbmA15 GLY 25 HA2 -0.22 -0.01 0.28 -0.51 4.01 3.55 2dbmA15 GLY 25 HA3 -0.21 0.05 0.31 -0.51 4.01 3.65 2dbmA15 PHE 26 H -0.64 0.11 0.22 -0.55 8.34 7.48 2dbmA15 PHE 26 HA 0.04 0.18 0.87 -0.75 4.62 4.96 2dbmA15 PHE 26 HB2 -0.01 0.02 0.05 -0.04 3.15 3.16 2dbmA15 PHE 26 HB3 -0.05 0.04 -0.12 -0.04 3.06 2.90 2dbmA15 PHE 26 HD2 0.08 0.07 -0.26 -0.04 7.28 7.14 2dbmA15 PHE 26 HE2 0.02 0.02 -0.30 -0.04 7.38 7.08 2dbmA15 PHE 26 HZ -0.01 -0.05 -0.17 -0.04 7.32 7.04 2dbmA15 LYS 27 H 0.21 0.12 0.11 -0.55 8.42 8.31 2dbmA15 LYS 27 HA 0.13 0.14 0.91 -0.75 4.32 4.75 2dbmA15 LYS 27 HB2 0.07 -0.03 0.02 -0.04 1.87 1.89 2dbmA15 LYS 27 HB3 0.05 0.10 0.00 -0.04 1.79 1.91 2dbmA15 LYS 27 HG2 0.02 0.02 -0.03 -0.04 1.46 1.44 2dbmA15 LYS 27 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 2dbmA15 LYS 27 HD2 0.03 -0.11 -0.45 -0.04 1.69 1.12 2dbmA15 LYS 27 HD3 0.03 -0.00 -0.08 -0.04 1.68 1.58 2dbmA15 LYS 27 HE2 -0.06 0.02 -0.10 -0.04 2.99 2.81 2dbmA15 LYS 27 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 2dbmA15 GLU 28 H 0.08 0.09 0.01 -0.55 8.60 8.24 2dbmA15 GLU 28 HA 0.05 0.12 0.12 -0.75 4.29 3.83 2dbmA15 GLU 28 HB2 0.09 -0.09 -0.07 -0.04 2.09 1.98 2dbmA15 GLU 28 HB3 0.05 -0.01 0.03 -0.04 1.99 2.02 2dbmA15 GLU 28 HG2 -0.01 0.07 -0.24 -0.04 2.34 2.11 2dbmA15 GLU 28 HG3 -0.01 0.22 -0.13 -0.04 2.34 2.38 2dbmA15 GLY 29 H -0.04 0.41 0.09 -0.55 8.43 8.34 2dbmA15 GLY 29 HA2 -0.04 0.09 0.40 -0.51 4.01 3.95 2dbmA15 GLY 29 HA3 -0.02 0.03 0.44 -0.51 4.01 3.95 2dbmA15 ASP 30 H -0.03 0.19 -0.16 -0.55 8.40 7.86 2dbmA15 ASP 30 HA -0.01 0.19 0.83 -0.75 4.63 4.88 2dbmA15 ASP 30 HB2 0.03 0.19 0.03 -0.04 2.71 2.92 2dbmA15 ASP 30 HB3 0.01 -0.02 -0.05 -0.04 2.70 2.60 2dbmA15 ILE 31 H -0.02 0.17 0.14 -0.55 8.25 7.99 2dbmA15 ILE 31 HA -0.05 0.35 1.03 -0.75 4.18 4.75 2dbmA15 ILE 31 HB -0.02 -0.04 0.15 -0.04 1.89 1.94 2dbmA15 ILE 31 HG12 -0.02 -0.07 -0.13 -0.04 1.49 1.23 2dbmA15 ILE 31 HG13 -0.02 -0.01 -0.02 -0.04 1.21 1.12 2dbmA15 ILE 31 HG23 -0.02 0.05 -0.11 -0.04 0.93 0.81 2dbmA15 ILE 31 HD13 -0.03 0.07 -0.07 -0.04 0.88 0.81 2dbmA15 ILE 32 H -0.08 0.26 0.05 -0.55 8.25 7.93 2dbmA15 ILE 32 HA -0.12 0.10 0.78 -0.75 4.18 4.20 2dbmA15 ILE 32 HB -0.28 -0.04 0.02 -0.04 1.89 1.55 2dbmA15 ILE 32 HG12 -0.61 0.04 -0.16 -0.04 1.49 0.72 2dbmA15 ILE 32 HG13 -0.19 -0.01 -0.24 -0.04 1.21 0.73 2dbmA15 ILE 32 HG23 -0.82 0.05 -0.24 -0.04 0.93 -0.12 2dbmA15 ILE 32 HD13 -0.23 -0.01 -0.23 -0.04 0.88 0.37 2dbmA15 THR 33 H -0.03 0.21 0.19 -0.55 8.28 8.09 2dbmA15 THR 33 HA 0.01 0.09 0.41 -0.75 4.39 4.14 2dbmA15 THR 33 HB 0.02 -0.14 0.20 -0.04 4.32 4.36 2dbmA15 THR 33 HG23 0.02 0.02 0.00 -0.04 1.22 1.22 2dbmA15 LEU 34 H 0.02 0.37 0.29 -0.55 8.37 8.51 2dbmA15 LEU 34 HA 0.11 0.22 1.03 -0.75 4.35 4.95 2dbmA15 LEU 34 HB2 -0.03 0.18 0.05 -0.04 1.64 1.80 2dbmA15 LEU 34 HB3 -0.08 -0.07 -0.03 -0.04 1.64 1.42 2dbmA15 LEU 34 HG 0.00 0.02 -0.32 -0.04 1.64 1.30 2dbmA15 LEU 34 HD13 -0.22 -0.03 -0.27 -0.04 0.93 0.37 2dbmA15 LEU 34 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.67 2dbmA15 THR 35 H 0.08 0.64 0.43 -0.55 8.28 8.88 2dbmA15 THR 35 HA 0.03 0.20 0.97 -0.75 4.39 4.83 2dbmA15 THR 35 HB 0.04 -0.02 -0.08 -0.04 4.32 4.23 2dbmA15 THR 35 HG23 0.04 0.02 -0.12 -0.04 1.22 1.12 2dbmA15 ASN 36 H 0.07 0.34 0.35 -0.55 8.53 8.75 2dbmA15 ASN 36 HA -0.01 0.15 0.56 -0.75 4.76 4.70 2dbmA15 ASN 36 HB2 -0.00 0.05 -0.35 -0.04 2.88 2.54 2dbmA15 ASN 36 HB3 0.01 -0.03 -0.13 -0.04 2.79 2.60 2dbmA15 ASN 36 HD21 -0.03 -0.04 -0.06 -0.04 7.03 6.85 2dbmA15 ASN 36 HD22 -0.06 0.02 0.02 -0.04 7.74 7.68 2dbmA15 GLN 37 H -0.00 0.27 0.17 -0.55 8.47 8.36 2dbmA15 GLN 37 HA 0.08 0.02 0.95 -0.75 4.36 4.65 2dbmA15 GLN 37 HB2 0.31 0.01 0.03 -0.04 2.15 2.46 2dbmA15 GLN 37 HB3 0.08 -0.01 0.07 -0.04 2.02 2.12 2dbmA15 GLN 37 HG2 -0.02 -0.06 -0.46 -0.04 2.40 1.82 2dbmA15 GLN 37 HG3 -0.03 0.23 0.16 -0.04 2.39 2.71 2dbmA15 GLN 37 HE21 -0.15 0.06 0.05 -0.04 6.97 6.88 2dbmA15 GLN 37 HE22 -0.04 -0.08 0.03 -0.04 7.69 7.56 2dbmA15 ILE 38 H -0.11 0.05 0.00 -0.55 8.25 7.65 2dbmA15 ILE 38 HA -0.16 0.23 0.89 -0.75 4.18 4.39 2dbmA15 ILE 38 HB -0.53 -0.07 0.02 -0.04 1.89 1.26 2dbmA15 ILE 38 HG12 -0.74 0.02 -0.10 -0.04 1.49 0.63 2dbmA15 ILE 38 HG13 -0.27 0.08 -0.19 -0.04 1.21 0.80 2dbmA15 ILE 38 HG23 -0.34 0.00 -0.13 -0.04 0.93 0.42 2dbmA15 ILE 38 HD13 -0.38 -0.02 -0.33 -0.04 0.88 0.11 2dbmA15 ASP 39 H -0.11 -0.03 0.08 -0.55 8.40 7.79 2dbmA15 ASP 39 HA -0.11 0.29 0.85 -0.75 4.63 4.91 2dbmA15 ASP 39 HB2 0.18 -0.15 0.08 -0.04 2.71 2.77 2dbmA15 ASP 39 HB3 -0.08 -0.01 0.17 -0.04 2.70 2.74 2dbmA15 GLU 40 H 0.01 0.16 0.17 -0.55 8.60 8.40 2dbmA15 GLU 40 HA -0.03 0.23 0.62 -0.75 4.29 4.35 2dbmA15 GLU 40 HB2 0.01 -0.04 0.12 -0.04 2.09 2.13 2dbmA15 GLU 40 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 2dbmA15 GLU 40 HG2 -0.01 0.02 0.02 -0.04 2.34 2.34 2dbmA15 GLU 40 HG3 -0.01 0.06 0.01 -0.04 2.34 2.36 2dbmA15 ASN 41 H 0.19 -0.07 -0.11 -0.55 8.53 7.99 2dbmA15 ASN 41 HA -0.17 0.30 0.85 -0.75 4.76 4.98 2dbmA15 ASN 41 HB2 0.13 -0.04 0.03 -0.04 2.88 2.96 2dbmA15 ASN 41 HB3 -0.21 -0.10 0.18 -0.04 2.79 2.62 2dbmA15 ASN 41 HD21 -0.14 -0.03 0.12 -0.04 7.03 6.93 2dbmA15 ASN 41 HD22 -0.07 0.03 0.01 -0.04 7.74 7.67 2dbmA15 TRP 42 H 0.08 0.06 -0.21 -0.55 7.97 7.36 2dbmA15 TRP 42 HA -0.32 0.33 1.00 -0.75 4.62 4.88 2dbmA15 TRP 42 HB2 -0.18 -0.21 0.04 -0.04 3.23 2.85 2dbmA15 TRP 42 HB3 -0.12 0.10 0.07 -0.04 3.23 3.24 2dbmA15 TRP 42 HD1 -0.13 -0.34 -0.20 -0.04 7.22 6.51 2dbmA15 TRP 42 HE1 -0.05 0.03 -0.06 -0.04 10.20 10.07 2dbmA15 TRP 42 HE3 0.14 -0.01 -0.42 -0.04 7.59 7.26 2dbmA15 TRP 42 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.38 2dbmA15 TRP 42 HZ3 0.18 0.11 -0.04 -0.04 7.13 7.33 2dbmA15 TRP 42 HH2 0.08 -0.00 -0.01 -0.04 7.19 7.22 2dbmA15 TYR 43 H -0.24 0.42 0.32 -0.55 8.29 8.23 2dbmA15 TYR 43 HA -0.10 0.14 0.98 -0.75 4.56 4.84 2dbmA15 TYR 43 HB2 -0.85 0.02 -0.04 -0.04 3.06 2.15 2dbmA15 TYR 43 HB3 -0.18 0.07 0.05 -0.04 2.98 2.88 2dbmA15 TYR 43 HD2 -0.09 -0.01 -0.04 -0.04 7.15 6.97 2dbmA15 TYR 43 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.70 2dbmA15 GLU 44 H 0.18 0.51 0.45 -0.55 8.60 9.19 2dbmA15 GLU 44 HA 0.40 0.24 1.03 -0.75 4.29 5.20 2dbmA15 GLU 44 HB2 0.09 -0.12 -0.28 -0.04 2.09 1.73 2dbmA15 GLU 44 HB3 0.13 -0.22 0.09 -0.04 1.99 1.95 2dbmA15 GLU 44 HG2 0.30 0.05 -0.12 -0.04 2.34 2.53 2dbmA15 GLU 44 HG3 0.50 -0.01 -0.15 -0.04 2.34 2.64 2dbmA15 GLY 45 H 0.40 0.46 0.25 -0.55 8.43 9.00 2dbmA15 GLY 45 HA2 0.16 -0.01 0.36 -0.51 4.01 4.00 2dbmA15 GLY 45 HA3 0.26 0.46 0.25 -0.51 4.01 4.46 2dbmA15 MET 46 H 0.05 0.17 0.06 -0.55 8.47 8.21 2dbmA15 MET 46 HA -0.00 0.24 0.90 -0.75 4.52 4.90 2dbmA15 MET 46 HB2 0.01 0.00 0.07 -0.04 2.15 2.18 2dbmA15 MET 46 HB3 -0.04 -0.03 -0.13 -0.04 2.03 1.79 2dbmA15 MET 46 HG2 0.01 -0.02 -0.21 -0.04 2.63 2.37 2dbmA15 MET 46 HG3 0.04 -0.01 -0.24 -0.04 2.56 2.30 2dbmA15 MET 46 HE3 0.02 0.00 -0.07 -0.04 2.10 2.02 2dbmA15 LEU 47 H -0.23 0.89 0.28 -0.55 8.37 8.76 2dbmA15 LEU 47 HA -0.17 0.12 0.86 -0.75 4.35 4.40 2dbmA15 LEU 47 HB2 -0.18 -0.01 -0.24 -0.04 1.64 1.17 2dbmA15 LEU 47 HB3 -0.49 0.09 -0.03 -0.04 1.64 1.17 2dbmA15 LEU 47 HG 0.11 -0.03 0.01 -0.04 1.64 1.68 2dbmA15 LEU 47 HD13 -0.04 -0.03 0.06 -0.04 0.93 0.88 2dbmA15 LEU 47 HD23 0.15 0.01 -0.10 -0.04 0.89 0.91 2dbmA15 HIS 48 H -0.06 0.20 0.16 -0.55 8.41 8.16 2dbmA15 HIS 48 HA -0.01 0.04 0.34 -0.75 4.63 4.24 2dbmA15 HIS 48 HB2 0.04 0.03 0.21 -0.04 3.26 3.51 2dbmA15 HIS 48 HB3 0.02 -0.01 0.06 -0.04 3.20 3.24 2dbmA15 HIS 48 HD2 0.03 -0.04 -0.16 -0.04 6.97 6.76 2dbmA15 HIS 48 HE1 0.11 -0.07 -0.04 -0.04 7.75 7.71 2dbmA15 GLY 49 H -0.13 -0.03 -0.58 -0.55 8.43 7.14 2dbmA15 GLY 49 HA2 -0.13 -0.03 0.19 -0.51 4.01 3.53 2dbmA15 GLY 49 HA3 -0.20 0.11 0.47 -0.51 4.01 3.89 2dbmA15 HIS 50 H -0.23 0.35 -0.17 -0.55 8.41 7.81 2dbmA15 HIS 50 HA -0.00 0.09 0.76 -0.75 4.63 4.73 2dbmA15 HIS 50 HB2 0.13 0.10 0.01 -0.04 3.26 3.47 2dbmA15 HIS 50 HB3 0.09 -0.02 -0.07 -0.04 3.20 3.17 2dbmA15 HIS 50 HD2 0.27 -0.00 -0.07 -0.04 6.97 7.12 2dbmA15 HIS 50 HE1 0.03 -0.06 0.04 -0.04 7.75 7.71 2dbmA15 SER 51 H 0.10 0.18 0.11 -0.55 8.46 8.30 2dbmA15 SER 51 HA 0.06 0.31 1.07 -0.75 4.49 5.17 2dbmA15 SER 51 HB2 0.10 0.03 -0.05 -0.04 3.95 3.99 2dbmA15 SER 51 HB3 0.05 -0.07 0.02 -0.04 3.93 3.89 2dbmA15 GLY 52 H 0.14 0.38 0.29 -0.55 8.43 8.68 2dbmA15 GLY 52 HA2 -0.32 0.16 0.72 -0.51 4.01 4.06 2dbmA15 GLY 52 HA3 -0.00 0.06 0.11 -0.51 4.01 3.66 2dbmA15 PHE 53 H -0.31 0.15 -0.02 -0.55 8.34 7.61 2dbmA15 PHE 53 HA 0.31 0.42 1.05 -0.75 4.62 5.65 2dbmA15 PHE 53 HB2 0.27 0.04 0.05 -0.04 3.15 3.47 2dbmA15 PHE 53 HB3 0.24 -0.03 0.08 -0.04 3.06 3.31 2dbmA15 PHE 53 HD2 0.04 0.09 -0.18 -0.04 7.28 7.19 2dbmA15 PHE 53 HE2 0.02 0.01 -0.09 -0.04 7.38 7.28 2dbmA15 PHE 53 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 2dbmA15 PHE 54 H 0.09 0.35 0.31 -0.55 8.34 8.53 2dbmA15 PHE 54 HA 0.34 0.15 0.95 -0.75 4.62 5.30 2dbmA15 PHE 54 HB2 0.47 0.06 0.03 -0.04 3.15 3.67 2dbmA15 PHE 54 HB3 0.42 0.17 -0.06 -0.04 3.06 3.54 2dbmA15 PHE 54 HD2 0.21 0.06 -0.18 -0.04 7.28 7.33 2dbmA15 PHE 54 HE2 0.16 -0.02 -0.21 -0.04 7.38 7.28 2dbmA15 PHE 54 HZ 0.12 0.16 -0.24 -0.04 7.32 7.32 2dbmA15 PRO 55 HA -1.30 0.13 0.56 -0.51 4.44 3.32 2dbmA15 PRO 55 HB2 -0.43 -0.11 0.02 -0.04 2.28 1.72 2dbmA15 PRO 55 HB3 -1.05 0.06 0.12 -0.04 2.02 1.11 2dbmA15 PRO 55 HG2 0.17 0.01 0.03 -0.04 2.03 2.20 2dbmA15 PRO 55 HG3 -0.77 0.08 0.05 -0.04 2.03 1.34 2dbmA15 PRO 55 HD2 0.32 0.16 0.21 -0.04 3.68 4.33 2dbmA15 PRO 55 HD3 -0.36 0.14 0.18 -0.04 3.65 3.58 2dbmA15 ILE 56 H -0.52 0.47 0.38 -0.55 8.25 8.03 2dbmA15 ILE 56 HA -0.06 0.16 0.78 -0.75 4.18 4.30 2dbmA15 ILE 56 HB -0.26 0.01 0.09 -0.04 1.89 1.69 2dbmA15 ILE 56 HG12 -0.48 -0.01 -0.22 -0.04 1.49 0.74 2dbmA15 ILE 56 HG13 -0.52 0.04 -0.23 -0.04 1.21 0.46 2dbmA15 ILE 56 HG23 -0.00 0.05 0.09 -0.04 0.93 1.02 2dbmA15 ILE 56 HD13 -0.88 -0.01 -0.43 -0.04 0.88 -0.48 2dbmA15 ASN 57 H -0.31 0.03 -0.01 -0.55 8.53 7.70 2dbmA15 ASN 57 HA -0.16 0.18 0.50 -0.75 4.76 4.53 2dbmA15 ASN 57 HB2 -0.41 -0.03 0.05 -0.04 2.88 2.44 2dbmA15 ASN 57 HB3 -0.31 0.05 0.15 -0.04 2.79 2.63 2dbmA15 ASN 57 HD21 -0.14 0.04 0.05 -0.04 7.03 6.95 2dbmA15 ASN 57 HD22 -0.12 0.00 0.02 -0.04 7.74 7.60 2dbmA15 TYR 58 H -0.03 -0.05 -0.84 -0.55 8.29 6.82 2dbmA15 TYR 58 HA 0.08 0.21 0.85 -0.75 4.56 4.94 2dbmA15 TYR 58 HB2 0.14 0.03 -0.10 -0.04 3.06 3.09 2dbmA15 TYR 58 HB3 0.09 -0.03 -0.11 -0.04 2.98 2.89 2dbmA15 TYR 58 HD2 0.14 -0.03 -0.04 -0.04 7.15 7.17 2dbmA15 TYR 58 HE2 -0.05 -0.02 -0.03 -0.04 6.85 6.71 2dbmA15 VAL 59 H 0.00 -0.02 -0.04 -0.55 8.24 7.64 2dbmA15 VAL 59 HA -0.08 0.19 1.17 -0.75 4.13 4.65 2dbmA15 VAL 59 HB -0.04 0.05 -0.14 -0.04 2.12 1.96 2dbmA15 VAL 59 HG13 -0.39 0.01 -0.18 -0.04 0.97 0.37 2dbmA15 VAL 59 HG23 0.22 -0.02 -0.13 -0.04 0.95 0.97 2dbmA15 GLU 60 H -0.03 0.70 0.37 -0.55 8.60 9.10 2dbmA15 GLU 60 HA 0.02 0.21 0.96 -0.75 4.29 4.72 2dbmA15 GLU 60 HB2 -0.02 0.02 -0.01 -0.04 2.09 2.04 2dbmA15 GLU 60 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.89 2dbmA15 GLU 60 HG2 -0.01 -0.00 -0.07 -0.04 2.34 2.22 2dbmA15 GLU 60 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 2dbmA15 ILE 61 H 0.04 0.21 0.12 -0.55 8.25 8.07 2dbmA15 ILE 61 HA -0.00 0.08 0.68 -0.75 4.18 4.18 2dbmA15 ILE 61 HB 0.05 0.01 0.12 -0.04 1.89 2.03 2dbmA15 ILE 61 HG12 0.25 0.02 -0.05 -0.04 1.49 1.67 2dbmA15 ILE 61 HG13 0.06 0.01 -0.06 -0.04 1.21 1.17 2dbmA15 ILE 61 HG23 -0.05 -0.01 -0.33 -0.04 0.93 0.50 2dbmA15 ILE 61 HD13 -0.17 0.01 -0.21 -0.04 0.88 0.46 2dbmA15 LEU 62 H -0.01 0.28 0.32 -0.55 8.37 8.41 2dbmA15 LEU 62 HA -0.01 0.12 0.59 -0.75 4.35 4.29 2dbmA15 LEU 62 HB2 -0.01 0.05 0.07 -0.04 1.64 1.71 2dbmA15 LEU 62 HB3 -0.01 -0.00 0.03 -0.04 1.64 1.62 2dbmA15 LEU 62 HG -0.01 0.02 0.03 -0.04 1.64 1.64 2dbmA15 LEU 62 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 2dbmA15 LEU 62 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.72 2dbmA15 VAL 63 H -0.03 0.26 0.09 -0.55 8.24 8.02 2dbmA15 VAL 63 HA -0.01 0.19 0.93 -0.75 4.13 4.48 2dbmA15 VAL 63 HB -0.02 -0.21 0.23 -0.04 2.12 2.07 2dbmA15 VAL 63 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.76 2dbmA15 VAL 63 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 2dbmA15 ALA 64 H -0.01 0.18 0.01 -0.55 8.40 8.03 2dbmA15 ALA 64 HA -0.02 -0.03 0.36 -0.75 4.34 3.89 2dbmA15 ALA 64 HB3 0.00 0.03 0.03 -0.04 1.41 1.44 2dbmA15 LEU 65 H -0.04 0.04 0.16 -0.55 8.37 7.98 2dbmA15 LEU 65 HA -0.01 0.09 0.33 -0.75 4.35 4.02 2dbmA15 LEU 65 HB2 0.01 0.03 0.13 -0.04 1.64 1.77 2dbmA15 LEU 65 HB3 0.05 -0.07 0.06 -0.04 1.64 1.64 2dbmA15 LEU 65 HG -0.13 0.02 0.03 -0.04 1.64 1.52 2dbmA15 LEU 65 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.72 2dbmA15 LEU 65 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.73 2dbmA15 PRO 66 HA -0.00 0.11 0.38 -0.51 4.44 4.42 2dbmA15 PRO 66 HB2 0.01 0.00 0.08 -0.04 2.28 2.33 2dbmA15 PRO 66 HB3 0.02 0.02 0.13 -0.04 2.02 2.14 2dbmA15 PRO 66 HG2 0.24 0.03 0.01 -0.04 2.03 2.27 2dbmA15 PRO 66 HG3 0.07 0.04 0.08 -0.04 2.03 2.19 2dbmA15 PRO 66 HD2 0.07 0.07 0.19 -0.04 3.68 3.97 2dbmA15 PRO 66 HD3 0.03 0.15 0.18 -0.04 3.65 3.97 2dbmA15 HIS 67 H 0.14 0.02 -0.77 -0.55 8.41 7.25 2dbmA15 HIS 67 HA 0.01 0.17 0.93 -0.75 4.63 4.98 2dbmA15 HIS 67 HB2 0.01 -0.05 0.04 -0.04 3.26 3.22 2dbmA15 HIS 67 HB3 0.01 0.00 -0.08 -0.04 3.20 3.09 2dbmA15 HIS 67 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.91 2dbmA15 HIS 67 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 2dbmA15 SER 68 H -0.00 0.26 0.12 -0.55 8.46 8.30 2dbmA15 SER 68 HA 0.05 0.12 0.73 -0.75 4.49 4.64 2dbmA15 SER 68 HB2 0.02 0.11 -0.25 -0.04 3.95 3.79 2dbmA15 SER 68 HB3 0.00 -0.01 -0.10 -0.04 3.93 3.78 2dbmA15 GLY 69 H 0.03 0.14 0.11 -0.55 8.43 8.17 2dbmA15 GLY 69 HA2 0.02 0.22 0.80 -0.51 4.01 4.53 2dbmA15 GLY 69 HA3 0.02 0.01 0.26 -0.51 4.01 3.78 2dbmA15 PRO 70 HA 0.00 0.07 0.39 -0.51 4.44 4.39 2dbmA15 PRO 70 HB2 0.00 -0.01 0.08 -0.04 2.28 2.32 2dbmA15 PRO 70 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 2dbmA15 PRO 70 HG2 0.00 0.00 0.16 -0.04 2.03 2.16 2dbmA15 PRO 70 HG3 0.00 0.05 0.11 -0.04 2.03 2.16 2dbmA15 PRO 70 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2dbmA15 PRO 70 HD3 0.01 0.23 0.23 -0.04 3.65 4.08 2dbmA15 SER 71 H 0.00 0.26 0.22 -0.55 8.46 8.40 2dbmA15 SER 71 HA 0.00 0.09 0.50 -0.75 4.49 4.32 2dbmA15 SER 71 HB2 0.01 0.05 0.07 -0.04 3.95 4.03 2dbmA15 SER 71 HB3 0.00 -0.01 0.22 -0.04 3.93 4.10 2dbmA15 SER 72 H 0.00 0.35 0.15 -0.55 8.46 8.42 2dbmA15 SER 72 HA 0.00 0.05 0.42 -0.75 4.49 4.20 2dbmA15 SER 72 HB2 0.00 -0.00 0.22 -0.04 3.95 4.12 2dbmA15 SER 72 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 2dbmA15 GLY 73 H 0.00 0.35 0.22 -0.55 8.43 8.45 2dbmA15 GLY 73 HA2 0.00 0.11 0.24 -0.51 4.01 3.86 2dbmA15 GLY 73 HA3 0.00 0.05 0.18 -0.51 4.01 3.73