============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 14 1.000 -6.611 8.534 1.323 -99.200 -91.000 PHE 16 1.000 4.625 8.258 -1.604 -99.200 -91.000 TYR 33 0.840 3.009 -8.144 -7.651 -99.200 -91.000 HIS 35 0.900 12.651 -8.523 -4.068 -99.200 -91.000 TRP 42 1.040 10.061 5.173 5.800 -99.200 -91.000 TRP6 42 1.020 9.270 6.470 3.995 -99.200 -91.000 HIS 47 0.900 5.501 0.209 -6.260 -99.200 -91.000 HIS 48 0.900 2.827 1.113 -12.457 -99.200 -91.000 PHE 54 1.000 5.925 0.835 -1.402 -99.200 -91.000 TYR 58 0.840 1.577 8.291 2.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlmA18 GLY 1 HA2 0.00 -0.15 0.22 -0.51 4.01 3.58 2dlmA18 GLY 1 HA3 0.00 0.03 0.15 -0.51 4.01 3.68 2dlmA18 SER 2 H 0.00 0.02 0.10 -0.55 8.46 8.04 2dlmA18 SER 2 HA 0.00 0.14 0.57 -0.75 4.49 4.44 2dlmA18 SER 2 HB2 0.00 0.02 0.10 -0.04 3.95 4.03 2dlmA18 SER 2 HB3 0.00 -0.11 0.20 -0.04 3.93 3.98 2dlmA18 SER 3 H 0.00 -0.01 0.10 -0.55 8.46 8.00 2dlmA18 SER 3 HA -0.00 0.24 0.75 -0.75 4.49 4.72 2dlmA18 SER 3 HB2 -0.00 0.00 0.05 -0.04 3.95 3.96 2dlmA18 SER 3 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2dlmA18 GLY 4 H -0.00 0.10 0.00 -0.55 8.43 7.98 2dlmA18 GLY 4 HA2 -0.00 0.05 0.43 -0.51 4.01 3.98 2dlmA18 GLY 4 HA3 -0.01 0.18 0.28 -0.51 4.01 3.96 2dlmA18 SER 5 H -0.01 0.08 0.07 -0.55 8.46 8.06 2dlmA18 SER 5 HA -0.01 0.04 0.34 -0.75 4.49 4.11 2dlmA18 SER 5 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 2dlmA18 SER 5 HB3 -0.01 -0.02 0.13 -0.04 3.93 4.00 2dlmA18 SER 6 H -0.01 0.00 -0.30 -0.55 8.46 7.60 2dlmA18 SER 6 HA -0.02 0.10 0.83 -0.75 4.49 4.65 2dlmA18 SER 6 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.93 2dlmA18 SER 6 HB3 -0.02 0.03 0.02 -0.04 3.93 3.93 2dlmA18 GLY 7 H -0.03 0.03 0.16 -0.55 8.43 8.05 2dlmA18 GLY 7 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.81 2dlmA18 GLY 7 HA3 -0.02 0.25 0.95 -0.51 4.01 4.68 2dlmA18 LYS 8 H -0.06 -0.02 0.25 -0.55 8.42 8.04 2dlmA18 LYS 8 HA -0.07 0.28 0.95 -0.75 4.32 4.72 2dlmA18 LYS 8 HB2 -0.13 -0.01 0.09 -0.04 1.87 1.79 2dlmA18 LYS 8 HB3 -0.06 0.09 0.01 -0.04 1.79 1.79 2dlmA18 LYS 8 HG2 -0.11 -0.03 0.08 -0.04 1.46 1.36 2dlmA18 LYS 8 HG3 -0.08 0.01 0.00 -0.04 1.46 1.34 2dlmA18 LYS 8 HD2 -0.04 0.12 0.07 -0.04 1.69 1.80 2dlmA18 LYS 8 HD3 -0.05 -0.27 0.18 -0.04 1.68 1.50 2dlmA18 LYS 8 HE2 -0.03 0.00 0.10 -0.04 2.99 3.01 2dlmA18 LYS 8 HE3 -0.05 0.00 0.06 -0.04 2.99 2.96 2dlmA18 ALA 9 H -0.10 -0.01 0.23 -0.55 8.40 7.97 2dlmA18 ALA 9 HA -0.19 0.34 0.90 -0.75 4.34 4.64 2dlmA18 ALA 9 HB3 -0.18 -0.00 -0.01 -0.04 1.41 1.18 2dlmA18 ALA 10 H -0.09 0.28 0.25 -0.55 8.40 8.30 2dlmA18 ALA 10 HA -0.05 0.13 0.93 -0.75 4.34 4.60 2dlmA18 ALA 10 HB3 -0.02 0.02 -0.12 -0.04 1.41 1.24 2dlmA18 ARG 11 H -0.06 0.29 0.28 -0.55 8.46 8.42 2dlmA18 ARG 11 HA -0.09 0.45 0.98 -0.75 4.34 4.93 2dlmA18 ARG 11 HB2 -0.06 -0.02 -0.04 -0.04 1.90 1.74 2dlmA18 ARG 11 HB3 -0.08 0.02 0.03 -0.04 1.80 1.73 2dlmA18 ARG 11 HG2 -0.08 -0.04 0.00 -0.04 1.67 1.51 2dlmA18 ARG 11 HG3 -0.06 0.01 -0.12 -0.04 1.67 1.47 2dlmA18 ARG 11 HD2 -0.06 -0.00 -0.02 -0.04 3.22 3.10 2dlmA18 ARG 11 HD3 -0.06 -0.02 -0.04 -0.04 3.22 3.06 2dlmA18 LEU 12 H -0.09 0.07 0.29 -0.55 8.37 8.09 2dlmA18 LEU 12 HA -0.05 0.17 0.58 -0.75 4.35 4.30 2dlmA18 LEU 12 HB2 -0.06 -0.07 0.28 -0.04 1.64 1.75 2dlmA18 LEU 12 HB3 0.02 0.15 -0.07 -0.04 1.64 1.71 2dlmA18 LEU 12 HG -0.10 -0.06 -0.07 -0.04 1.64 1.37 2dlmA18 LEU 12 HD13 -0.02 0.03 -0.12 -0.04 0.93 0.79 2dlmA18 LEU 12 HD23 -0.29 -0.02 -0.14 -0.04 0.89 0.40 2dlmA18 LYS 13 H -0.07 0.58 0.47 -0.55 8.42 8.85 2dlmA18 LYS 13 HA -0.39 -0.05 0.34 -0.75 4.32 3.46 2dlmA18 LYS 13 HB2 -0.07 0.21 0.19 -0.04 1.87 2.16 2dlmA18 LYS 13 HB3 -0.59 -0.09 0.03 -0.04 1.79 1.10 2dlmA18 LYS 13 HG2 -0.18 -0.11 0.03 -0.04 1.46 1.16 2dlmA18 LYS 13 HG3 -0.08 0.08 0.05 -0.04 1.46 1.47 2dlmA18 LYS 13 HD2 -0.03 0.05 -0.14 -0.04 1.69 1.53 2dlmA18 LYS 13 HD3 0.00 0.01 -0.09 -0.04 1.68 1.57 2dlmA18 LYS 13 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.91 2dlmA18 LYS 13 HE3 -0.08 -0.05 -0.03 -0.04 2.99 2.79 2dlmA18 PHE 14 H 0.04 0.17 -0.50 -0.55 8.34 7.50 2dlmA18 PHE 14 HA 0.02 0.08 0.53 -0.75 4.62 4.49 2dlmA18 PHE 14 HB2 0.01 -0.01 -0.18 -0.04 3.15 2.93 2dlmA18 PHE 14 HB3 0.01 -0.04 0.07 -0.04 3.06 3.06 2dlmA18 PHE 14 HD2 -0.06 -0.07 -0.06 -0.04 7.28 7.06 2dlmA18 PHE 14 HE2 -0.05 -0.04 -0.02 -0.04 7.38 7.24 2dlmA18 PHE 14 HZ -0.04 -0.03 -0.01 -0.04 7.32 7.20 2dlmA18 ASP 15 H 0.22 0.14 0.11 -0.55 8.40 8.32 2dlmA18 ASP 15 HA 0.14 -0.04 0.31 -0.75 4.63 4.29 2dlmA18 ASP 15 HB2 0.10 0.14 0.03 -0.04 2.71 2.94 2dlmA18 ASP 15 HB3 0.09 -0.16 0.21 -0.04 2.70 2.80 2dlmA18 PHE 16 H 0.26 0.16 0.07 -0.55 8.34 8.28 2dlmA18 PHE 16 HA 0.18 0.09 0.70 -0.75 4.62 4.84 2dlmA18 PHE 16 HB2 0.12 0.04 0.01 -0.04 3.15 3.27 2dlmA18 PHE 16 HB3 0.01 -0.08 0.13 -0.04 3.06 3.07 2dlmA18 PHE 16 HD2 -0.46 -0.09 -0.19 -0.04 7.28 6.50 2dlmA18 PHE 16 HE2 -0.24 -0.07 -0.05 -0.04 7.38 6.99 2dlmA18 PHE 16 HZ 0.11 -0.08 0.05 -0.04 7.32 7.36 2dlmA18 GLN 17 H -0.50 0.18 0.14 -0.55 8.47 7.73 2dlmA18 GLN 17 HA 0.05 0.15 0.95 -0.75 4.36 4.75 2dlmA18 GLN 17 HB2 -0.13 -0.03 0.13 -0.04 2.15 2.07 2dlmA18 GLN 17 HB3 -0.04 0.06 -0.06 -0.04 2.02 1.93 2dlmA18 GLN 17 HG2 0.02 0.04 -0.09 -0.04 2.40 2.32 2dlmA18 GLN 17 HG3 0.01 0.01 -0.33 -0.04 2.39 2.04 2dlmA18 GLN 17 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 2dlmA18 GLN 17 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2dlmA18 ALA 18 H 0.19 0.16 -0.01 -0.55 8.40 8.18 2dlmA18 ALA 18 HA 0.26 -0.03 0.46 -0.75 4.34 4.28 2dlmA18 ALA 18 HB3 0.25 0.08 -0.31 -0.04 1.41 1.39 2dlmA18 GLN 19 H 0.06 0.07 0.24 -0.55 8.47 8.29 2dlmA18 GLN 19 HA 0.01 0.17 0.61 -0.75 4.36 4.40 2dlmA18 GLN 19 HB2 -0.00 0.05 0.13 -0.04 2.15 2.28 2dlmA18 GLN 19 HB3 0.03 -0.05 0.06 -0.04 2.02 2.01 2dlmA18 GLN 19 HG2 0.01 0.00 0.03 -0.04 2.40 2.40 2dlmA18 GLN 19 HG3 -0.00 0.03 0.03 -0.04 2.39 2.41 2dlmA18 GLN 19 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2dlmA18 GLN 19 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2dlmA18 SER 20 H 0.06 -0.04 0.09 -0.55 8.46 8.02 2dlmA18 SER 20 HA 0.01 0.27 0.76 -0.75 4.49 4.78 2dlmA18 SER 20 HB2 -0.01 0.05 0.11 -0.04 3.95 4.06 2dlmA18 SER 20 HB3 -0.00 0.04 0.07 -0.04 3.93 4.00 2dlmA18 PRO 21 HA 0.02 0.16 0.38 -0.51 4.44 4.49 2dlmA18 PRO 21 HB2 -0.00 0.05 0.08 -0.04 2.28 2.36 2dlmA18 PRO 21 HB3 0.01 0.05 0.12 -0.04 2.02 2.15 2dlmA18 PRO 21 HG2 -0.01 0.02 0.01 -0.04 2.03 2.02 2dlmA18 PRO 21 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2dlmA18 PRO 21 HD2 -0.01 0.04 0.23 -0.04 3.68 3.89 2dlmA18 PRO 21 HD3 0.00 0.22 0.22 -0.04 3.65 4.05 2dlmA18 LYS 22 H -0.00 -0.10 -0.64 -0.55 8.42 7.12 2dlmA18 LYS 22 HA -0.02 0.26 0.84 -0.75 4.32 4.65 2dlmA18 LYS 22 HB2 -0.04 0.03 0.00 -0.04 1.87 1.82 2dlmA18 LYS 22 HB3 -0.05 -0.08 0.00 -0.04 1.79 1.62 2dlmA18 LYS 22 HG2 -0.07 -0.03 -0.25 -0.04 1.46 1.06 2dlmA18 LYS 22 HG3 -0.06 0.04 0.06 -0.04 1.46 1.46 2dlmA18 LYS 22 HD2 -0.08 0.02 -0.03 -0.04 1.69 1.56 2dlmA18 LYS 22 HD3 -0.12 -0.04 -0.06 -0.04 1.68 1.42 2dlmA18 LYS 22 HE2 -0.15 -0.02 -0.06 -0.04 2.99 2.72 2dlmA18 LYS 22 HE3 -0.13 -0.02 -0.10 -0.04 2.99 2.70 2dlmA18 GLU 23 H 0.04 0.14 -0.18 -0.55 8.60 8.05 2dlmA18 GLU 23 HA 0.07 0.05 0.76 -0.75 4.29 4.42 2dlmA18 GLU 23 HB2 0.14 -0.01 0.15 -0.04 2.09 2.33 2dlmA18 GLU 23 HB3 0.31 0.07 0.15 -0.04 1.99 2.48 2dlmA18 GLU 23 HG2 0.20 0.25 0.11 -0.04 2.34 2.85 2dlmA18 GLU 23 HG3 0.03 -0.09 0.00 -0.04 2.34 2.25 2dlmA18 LEU 24 H 0.12 0.32 0.23 -0.55 8.37 8.49 2dlmA18 LEU 24 HA 0.09 0.25 0.87 -0.75 4.35 4.80 2dlmA18 LEU 24 HB2 0.13 -0.03 -0.09 -0.04 1.64 1.61 2dlmA18 LEU 24 HB3 0.14 0.05 -0.20 -0.04 1.64 1.58 2dlmA18 LEU 24 HG 0.01 0.08 -0.54 -0.04 1.64 1.14 2dlmA18 LEU 24 HD13 -0.24 -0.07 -0.19 -0.04 0.93 0.38 2dlmA18 LEU 24 HD23 0.00 -0.01 -0.21 -0.04 0.89 0.63 2dlmA18 THR 25 H 0.11 0.22 0.12 -0.55 8.28 8.18 2dlmA18 THR 25 HA 0.34 0.15 0.93 -0.75 4.39 5.06 2dlmA18 THR 25 HB 0.11 0.01 0.14 -0.04 4.32 4.53 2dlmA18 THR 25 HG23 0.12 0.09 0.06 -0.04 1.22 1.45 2dlmA18 LEU 26 H 0.24 0.46 0.28 -0.55 8.37 8.80 2dlmA18 LEU 26 HA 0.03 0.19 0.83 -0.75 4.35 4.65 2dlmA18 LEU 26 HB2 -0.05 -0.04 -0.03 -0.04 1.64 1.49 2dlmA18 LEU 26 HB3 -0.11 -0.03 0.09 -0.04 1.64 1.55 2dlmA18 LEU 26 HG -0.10 -0.09 -0.68 -0.04 1.64 0.73 2dlmA18 LEU 26 HD13 -0.60 0.00 -0.20 -0.04 0.93 0.09 2dlmA18 LEU 26 HD23 -0.24 0.02 -0.13 -0.04 0.89 0.49 2dlmA18 GLN 27 H 0.03 0.17 0.11 -0.55 8.47 8.24 2dlmA18 GLN 27 HA 0.08 0.14 0.94 -0.75 4.36 4.77 2dlmA18 GLN 27 HB2 0.05 0.02 -0.05 -0.04 2.15 2.14 2dlmA18 GLN 27 HB3 0.05 0.04 0.02 -0.04 2.02 2.08 2dlmA18 GLN 27 HG2 0.07 -0.04 -0.31 -0.04 2.40 2.08 2dlmA18 GLN 27 HG3 0.05 0.03 -0.07 -0.04 2.39 2.37 2dlmA18 GLN 27 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 2dlmA18 GLN 27 HE22 0.05 -0.00 -0.01 -0.04 7.69 7.68 2dlmA18 LYS 28 H 0.07 0.10 0.06 -0.55 8.42 8.09 2dlmA18 LYS 28 HA 0.01 0.17 0.17 -0.75 4.32 3.92 2dlmA18 LYS 28 HB2 0.10 -0.23 0.12 -0.04 1.87 1.83 2dlmA18 LYS 28 HB3 0.04 0.01 0.14 -0.04 1.79 1.94 2dlmA18 LYS 28 HG2 -0.05 -0.01 -0.25 -0.04 1.46 1.11 2dlmA18 LYS 28 HG3 -0.12 0.23 -0.21 -0.04 1.46 1.31 2dlmA18 LYS 28 HD2 0.18 0.01 0.10 -0.04 1.69 1.94 2dlmA18 LYS 28 HD3 0.07 -0.05 0.03 -0.04 1.68 1.69 2dlmA18 LYS 28 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 2dlmA18 LYS 28 HE3 -0.13 0.11 0.04 -0.04 2.99 2.96 2dlmA18 GLY 29 H -0.05 0.37 0.28 -0.55 8.43 8.48 2dlmA18 GLY 29 HA2 -0.05 -0.06 0.32 -0.51 4.01 3.71 2dlmA18 GLY 29 HA3 -0.03 0.13 0.69 -0.51 4.01 4.29 2dlmA18 ASP 30 H -0.06 -0.08 0.28 -0.55 8.40 7.99 2dlmA18 ASP 30 HA -0.01 0.18 0.94 -0.75 4.63 4.99 2dlmA18 ASP 30 HB2 -0.08 -0.02 0.10 -0.04 2.71 2.67 2dlmA18 ASP 30 HB3 -0.03 0.06 0.01 -0.04 2.70 2.70 2dlmA18 ILE 31 H 0.01 0.15 0.17 -0.55 8.25 8.03 2dlmA18 ILE 31 HA -0.06 0.34 0.88 -0.75 4.18 4.59 2dlmA18 ILE 31 HB 0.05 -0.01 0.12 -0.04 1.89 2.01 2dlmA18 ILE 31 HG12 -0.00 -0.05 -0.06 -0.04 1.49 1.34 2dlmA18 ILE 31 HG13 -0.00 0.02 -0.04 -0.04 1.21 1.15 2dlmA18 ILE 31 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.88 2dlmA18 ILE 31 HD13 -0.04 0.01 -0.22 -0.04 0.88 0.59 2dlmA18 VAL 32 H -0.07 0.26 0.33 -0.55 8.24 8.21 2dlmA18 VAL 32 HA 0.15 0.17 0.87 -0.75 4.13 4.57 2dlmA18 VAL 32 HB -0.05 0.04 0.02 -0.04 2.12 2.08 2dlmA18 VAL 32 HG13 -0.97 0.05 -0.28 -0.04 0.97 -0.28 2dlmA18 VAL 32 HG23 -0.28 0.02 -0.18 -0.04 0.95 0.47 2dlmA18 TYR 33 H 0.43 0.28 0.22 -0.55 8.29 8.66 2dlmA18 TYR 33 HA 0.07 0.29 1.04 -0.75 4.56 5.21 2dlmA18 TYR 33 HB2 0.10 -0.04 0.14 -0.04 3.06 3.23 2dlmA18 TYR 33 HB3 0.07 0.05 -0.01 -0.04 2.98 3.05 2dlmA18 TYR 33 HD2 0.04 -0.10 -0.23 -0.04 7.15 6.82 2dlmA18 TYR 33 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.74 2dlmA18 ILE 34 H 0.10 0.30 0.12 -0.55 8.25 8.22 2dlmA18 ILE 34 HA 0.22 0.26 0.98 -0.75 4.18 4.88 2dlmA18 ILE 34 HB 0.07 0.06 0.08 -0.04 1.89 2.06 2dlmA18 ILE 34 HG12 0.10 -0.02 -0.21 -0.04 1.49 1.32 2dlmA18 ILE 34 HG13 0.12 0.01 -0.16 -0.04 1.21 1.14 2dlmA18 ILE 34 HG23 0.07 -0.01 -0.22 -0.04 0.93 0.73 2dlmA18 ILE 34 HD13 0.38 0.02 -0.43 -0.04 0.88 0.80 2dlmA18 HIS 35 H 0.20 0.23 0.13 -0.55 8.41 8.43 2dlmA18 HIS 35 HA 0.06 0.14 0.60 -0.75 4.63 4.68 2dlmA18 HIS 35 HB2 0.05 -0.05 0.04 -0.04 3.26 3.26 2dlmA18 HIS 35 HB3 0.02 -0.05 0.05 -0.04 3.20 3.17 2dlmA18 HIS 35 HD2 0.01 0.02 -0.34 -0.04 6.97 6.62 2dlmA18 HIS 35 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 2dlmA18 LYS 36 H 0.13 0.15 0.06 -0.55 8.42 8.21 2dlmA18 LYS 36 HA 0.08 0.20 0.62 -0.75 4.32 4.46 2dlmA18 LYS 36 HB2 0.06 0.06 0.03 -0.04 1.87 1.98 2dlmA18 LYS 36 HB3 0.18 0.05 -0.26 -0.04 1.79 1.72 2dlmA18 LYS 36 HG2 -0.03 -0.09 -0.09 -0.04 1.46 1.22 2dlmA18 LYS 36 HG3 -0.01 -0.04 -0.39 -0.04 1.46 0.98 2dlmA18 LYS 36 HD2 0.00 0.07 -0.10 -0.04 1.69 1.62 2dlmA18 LYS 36 HD3 -0.05 -0.02 -0.09 -0.04 1.68 1.48 2dlmA18 LYS 36 HE2 -0.06 -0.03 -0.08 -0.04 2.99 2.77 2dlmA18 LYS 36 HE3 -0.04 -0.02 -0.22 -0.04 2.99 2.67 2dlmA18 GLU 37 H 0.03 0.21 0.09 -0.55 8.60 8.38 2dlmA18 GLU 37 HA -0.01 -0.07 0.76 -0.75 4.29 4.22 2dlmA18 GLU 37 HB2 0.02 0.00 0.07 -0.04 2.09 2.14 2dlmA18 GLU 37 HB3 0.02 0.17 -0.07 -0.04 1.99 2.07 2dlmA18 GLU 37 HG2 0.02 -0.03 -0.09 -0.04 2.34 2.19 2dlmA18 GLU 37 HG3 0.02 0.00 -0.02 -0.04 2.34 2.31 2dlmA18 VAL 38 H -0.01 0.05 0.19 -0.55 8.24 7.91 2dlmA18 VAL 38 HA -0.01 0.09 0.44 -0.75 4.13 3.89 2dlmA18 VAL 38 HB 0.07 -0.12 -0.19 -0.04 2.12 1.84 2dlmA18 VAL 38 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.71 2dlmA18 VAL 38 HG23 -0.07 0.00 -0.24 -0.04 0.95 0.60 2dlmA18 ASP 39 H 0.14 0.49 0.13 -0.55 8.40 8.61 2dlmA18 ASP 39 HA 0.07 0.29 0.89 -0.75 4.63 5.12 2dlmA18 ASP 39 HB2 0.15 0.06 -0.04 -0.04 2.71 2.84 2dlmA18 ASP 39 HB3 0.36 -0.39 0.11 -0.04 2.70 2.74 2dlmA18 LYS 40 H 0.08 0.16 0.14 -0.55 8.42 8.25 2dlmA18 LYS 40 HA 0.04 0.14 0.32 -0.75 4.32 4.06 2dlmA18 LYS 40 HB2 0.04 0.03 0.14 -0.04 1.87 2.04 2dlmA18 LYS 40 HB3 0.06 -0.07 0.08 -0.04 1.79 1.81 2dlmA18 LYS 40 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.42 2dlmA18 LYS 40 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 2dlmA18 LYS 40 HD2 0.02 0.04 0.07 -0.04 1.69 1.78 2dlmA18 LYS 40 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 2dlmA18 LYS 40 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2dlmA18 LYS 40 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2dlmA18 ASN 41 H 0.11 -0.19 -0.51 -0.55 8.53 7.39 2dlmA18 ASN 41 HA -0.03 0.27 0.94 -0.75 4.76 5.18 2dlmA18 ASN 41 HB2 -0.03 -0.05 0.05 -0.04 2.88 2.81 2dlmA18 ASN 41 HB3 -0.24 -0.10 -0.00 -0.04 2.79 2.40 2dlmA18 ASN 41 HD21 -0.08 -0.04 0.01 -0.04 7.03 6.88 2dlmA18 ASN 41 HD22 -0.02 0.05 -0.00 -0.04 7.74 7.72 2dlmA18 TRP 42 H 0.24 -0.17 -0.01 -0.55 7.97 7.48 2dlmA18 TRP 42 HA -0.04 0.07 0.59 -0.75 4.62 4.48 2dlmA18 TRP 42 HB2 -0.04 -0.10 0.12 -0.04 3.23 3.16 2dlmA18 TRP 42 HB3 -0.09 0.12 -0.02 -0.04 3.23 3.20 2dlmA18 TRP 42 HD1 0.00 -0.07 0.02 -0.04 7.22 7.13 2dlmA18 TRP 42 HE1 0.03 0.03 -0.02 -0.04 10.20 10.20 2dlmA18 TRP 42 HE3 -0.07 0.09 -0.36 -0.04 7.59 7.20 2dlmA18 TRP 42 HZ2 0.05 0.02 -0.02 -0.04 7.44 7.45 2dlmA18 TRP 42 HZ3 0.06 0.06 -0.11 -0.04 7.13 7.10 2dlmA18 TRP 42 HH2 0.10 0.01 -0.01 -0.04 7.19 7.25 2dlmA18 LEU 43 H -0.05 0.76 0.39 -0.55 8.37 8.92 2dlmA18 LEU 43 HA -0.07 -0.11 1.08 -0.75 4.35 4.50 2dlmA18 LEU 43 HB2 -0.33 0.07 -0.05 -0.04 1.64 1.29 2dlmA18 LEU 43 HB3 -0.11 0.04 0.04 -0.04 1.64 1.57 2dlmA18 LEU 43 HG -0.03 0.03 -0.36 -0.04 1.64 1.24 2dlmA18 LEU 43 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.84 2dlmA18 LEU 43 HD23 0.00 0.00 -0.14 -0.04 0.89 0.72 2dlmA18 GLU 44 H -0.13 0.42 0.40 -0.55 8.60 8.75 2dlmA18 GLU 44 HA -0.30 0.19 1.10 -0.75 4.29 4.52 2dlmA18 GLU 44 HB2 -0.09 -0.08 0.05 -0.04 2.09 1.93 2dlmA18 GLU 44 HB3 -0.05 -0.08 0.13 -0.04 1.99 1.95 2dlmA18 GLU 44 HG2 -0.10 -0.02 0.30 -0.04 2.34 2.48 2dlmA18 GLU 44 HG3 -0.10 0.00 0.11 -0.04 2.34 2.31 2dlmA18 GLY 45 H -0.06 0.35 0.27 -0.55 8.43 8.44 2dlmA18 GLY 45 HA2 0.13 -0.11 0.48 -0.51 4.01 3.99 2dlmA18 GLY 45 HA3 0.33 0.30 0.57 -0.51 4.01 4.70 2dlmA18 GLU 46 H 0.09 0.19 0.22 -0.55 8.60 8.55 2dlmA18 GLU 46 HA -0.25 0.26 0.99 -0.75 4.29 4.53 2dlmA18 GLU 46 HB2 -0.04 0.07 -0.20 -0.04 2.09 1.88 2dlmA18 GLU 46 HB3 -0.02 -0.02 -0.05 -0.04 1.99 1.86 2dlmA18 GLU 46 HG2 0.02 -0.05 -0.10 -0.04 2.34 2.18 2dlmA18 GLU 46 HG3 -0.01 0.01 -0.07 -0.04 2.34 2.23 2dlmA18 HIS 47 H -0.19 0.92 0.14 -0.55 8.41 8.73 2dlmA18 HIS 47 HA -0.11 0.08 0.89 -0.75 4.63 4.74 2dlmA18 HIS 47 HB2 -0.27 0.04 0.08 -0.04 3.26 3.07 2dlmA18 HIS 47 HB3 -0.47 0.01 0.00 -0.04 3.20 2.71 2dlmA18 HIS 47 HD2 -0.18 -0.02 -0.26 -0.04 6.97 6.46 2dlmA18 HIS 47 HE1 0.15 0.05 -0.29 -0.04 7.75 7.61 2dlmA18 HIS 48 H 0.16 0.18 0.10 -0.55 8.41 8.29 2dlmA18 HIS 48 HA 0.02 0.04 0.35 -0.75 4.63 4.29 2dlmA18 HIS 48 HB2 0.04 0.21 0.34 -0.04 3.26 3.81 2dlmA18 HIS 48 HB3 0.03 -0.00 0.22 -0.04 3.20 3.40 2dlmA18 HIS 48 HD2 0.04 0.04 -0.00 -0.04 6.97 6.99 2dlmA18 HIS 48 HE1 0.01 0.02 0.02 -0.04 7.75 7.76 2dlmA18 GLY 49 H 0.06 0.05 -0.19 -0.55 8.43 7.80 2dlmA18 GLY 49 HA2 0.01 -0.01 0.29 -0.51 4.01 3.80 2dlmA18 GLY 49 HA3 0.03 0.17 0.55 -0.51 4.01 4.25 2dlmA18 ARG 50 H 0.05 0.36 -0.89 -0.55 8.46 7.41 2dlmA18 ARG 50 HA -0.00 0.05 0.51 -0.75 4.34 4.14 2dlmA18 ARG 50 HB2 0.03 0.16 0.13 -0.04 1.90 2.18 2dlmA18 ARG 50 HB3 0.00 0.04 -0.03 -0.04 1.80 1.77 2dlmA18 ARG 50 HG2 0.03 -0.02 0.03 -0.04 1.67 1.66 2dlmA18 ARG 50 HG3 0.04 -0.00 0.06 -0.04 1.67 1.73 2dlmA18 ARG 50 HD2 0.01 -0.00 0.09 -0.04 3.22 3.27 2dlmA18 ARG 50 HD3 0.02 -0.03 0.04 -0.04 3.22 3.20 2dlmA18 LEU 51 H -0.03 0.17 0.23 -0.55 8.37 8.20 2dlmA18 LEU 51 HA -0.12 0.14 0.99 -0.75 4.35 4.60 2dlmA18 LEU 51 HB2 -0.05 0.01 -0.02 -0.04 1.64 1.53 2dlmA18 LEU 51 HB3 -0.05 0.01 0.08 -0.04 1.64 1.64 2dlmA18 LEU 51 HG -0.08 0.07 0.07 -0.04 1.64 1.66 2dlmA18 LEU 51 HD13 -0.07 -0.00 -0.24 -0.04 0.93 0.58 2dlmA18 LEU 51 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.73 2dlmA18 GLY 52 H -0.09 0.32 0.20 -0.55 8.43 8.32 2dlmA18 GLY 52 HA2 -0.04 0.14 0.44 -0.51 4.01 4.05 2dlmA18 GLY 52 HA3 -0.00 0.02 0.28 -0.51 4.01 3.80 2dlmA18 ILE 53 H 0.04 0.18 0.28 -0.55 8.25 8.20 2dlmA18 ILE 53 HA -0.14 0.20 0.92 -0.75 4.18 4.40 2dlmA18 ILE 53 HB -0.04 -0.02 0.04 -0.04 1.89 1.82 2dlmA18 ILE 53 HG12 -0.07 0.16 -0.13 -0.04 1.49 1.41 2dlmA18 ILE 53 HG13 -0.01 -0.08 -0.07 -0.04 1.21 1.01 2dlmA18 ILE 53 HG23 -0.11 -0.01 -0.26 -0.04 0.93 0.51 2dlmA18 ILE 53 HD13 -0.37 -0.02 -0.11 -0.04 0.88 0.35 2dlmA18 PHE 54 H -0.36 0.68 0.35 -0.55 8.34 8.46 2dlmA18 PHE 54 HA 0.11 0.08 0.71 -0.75 4.62 4.76 2dlmA18 PHE 54 HB2 -0.43 0.05 0.03 -0.04 3.15 2.75 2dlmA18 PHE 54 HB3 -0.38 0.03 -0.13 -0.04 3.06 2.54 2dlmA18 PHE 54 HD2 0.00 0.15 -0.34 -0.04 7.28 7.04 2dlmA18 PHE 54 HE2 0.09 0.00 -0.30 -0.04 7.38 7.13 2dlmA18 PHE 54 HZ 0.16 0.05 -0.35 -0.04 7.32 7.14 2dlmA18 PRO 55 HA -0.70 0.04 0.45 -0.51 4.44 3.71 2dlmA18 PRO 55 HB2 -0.15 -0.11 0.01 -0.04 2.28 1.99 2dlmA18 PRO 55 HB3 -1.03 0.04 0.09 -0.04 2.02 1.09 2dlmA18 PRO 55 HG2 -0.25 0.01 -0.00 -0.04 2.03 1.74 2dlmA18 PRO 55 HG3 -0.52 0.07 0.06 -0.04 2.03 1.60 2dlmA18 PRO 55 HD2 -0.34 0.15 0.21 -0.04 3.68 3.65 2dlmA18 PRO 55 HD3 0.07 0.13 0.17 -0.04 3.65 3.99 2dlmA18 ALA 56 H -0.20 0.13 0.19 -0.55 8.40 7.97 2dlmA18 ALA 56 HA 0.08 0.16 0.65 -0.75 4.34 4.47 2dlmA18 ALA 56 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 2dlmA18 ASN 57 H -0.03 0.01 0.12 -0.55 8.53 8.09 2dlmA18 ASN 57 HA 0.01 0.14 0.38 -0.75 4.76 4.54 2dlmA18 ASN 57 HB2 -0.01 0.06 0.02 -0.04 2.88 2.90 2dlmA18 ASN 57 HB3 -0.01 0.00 0.14 -0.04 2.79 2.88 2dlmA18 ASN 57 HD21 0.04 -0.00 -0.04 -0.04 7.03 6.99 2dlmA18 ASN 57 HD22 -0.14 0.08 -0.16 -0.04 7.74 7.49 2dlmA18 TYR 58 H 0.33 -0.03 -0.32 -0.55 8.29 7.72 2dlmA18 TYR 58 HA 0.11 -0.01 0.25 -0.75 4.56 4.16 2dlmA18 TYR 58 HB2 0.08 0.05 -0.14 -0.04 3.06 3.02 2dlmA18 TYR 58 HB3 0.13 -0.01 -0.09 -0.04 2.98 2.97 2dlmA18 TYR 58 HD2 0.17 -0.04 -0.06 -0.04 7.15 7.18 2dlmA18 TYR 58 HE2 0.02 0.01 -0.02 -0.04 6.85 6.81 2dlmA18 VAL 59 H 0.12 0.41 -0.80 -0.55 8.24 7.43 2dlmA18 VAL 59 HA -0.00 0.08 1.06 -0.75 4.13 4.51 2dlmA18 VAL 59 HB -0.02 -0.10 -0.03 -0.04 2.12 1.93 2dlmA18 VAL 59 HG13 -0.08 -0.05 -0.32 -0.04 0.97 0.48 2dlmA18 VAL 59 HG23 0.11 -0.00 -0.11 -0.04 0.95 0.90 2dlmA18 GLU 60 H -0.03 0.24 0.28 -0.55 8.60 8.55 2dlmA18 GLU 60 HA -0.00 0.14 0.61 -0.75 4.29 4.29 2dlmA18 GLU 60 HB2 -0.02 0.14 -0.28 -0.04 2.09 1.89 2dlmA18 GLU 60 HB3 -0.04 -0.06 -0.11 -0.04 1.99 1.75 2dlmA18 GLU 60 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 2dlmA18 GLU 60 HG3 -0.01 0.04 0.12 -0.04 2.34 2.45 2dlmA18 VAL 61 H -0.01 0.17 0.10 -0.55 8.24 7.95 2dlmA18 VAL 61 HA -0.02 0.09 0.58 -0.75 4.13 4.02 2dlmA18 VAL 61 HB -0.01 -0.02 0.18 -0.04 2.12 2.23 2dlmA18 VAL 61 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 2dlmA18 VAL 61 HG23 -0.01 0.00 0.02 -0.04 0.95 0.92 2dlmA18 LEU 62 H -0.04 0.17 0.37 -0.55 8.37 8.33 2dlmA18 LEU 62 HA -0.03 0.07 0.51 -0.75 4.35 4.14 2dlmA18 LEU 62 HB2 -0.04 -0.01 0.05 -0.04 1.64 1.60 2dlmA18 LEU 62 HB3 -0.05 -0.02 0.14 -0.04 1.64 1.67 2dlmA18 LEU 62 HG -0.04 -0.05 -0.20 -0.04 1.64 1.30 2dlmA18 LEU 62 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2dlmA18 LEU 62 HD23 -0.03 -0.03 -0.75 -0.04 0.89 0.04 2dlmA18 SER 63 H -0.03 0.08 0.18 -0.55 8.46 8.14 2dlmA18 SER 63 HA -0.02 0.18 0.78 -0.75 4.49 4.68 2dlmA18 SER 63 HB2 -0.02 0.02 -0.01 -0.04 3.95 3.90 2dlmA18 SER 63 HB3 -0.02 0.04 0.05 -0.04 3.93 3.96 2dlmA18 GLY 64 H -0.02 0.05 0.13 -0.55 8.43 8.03 2dlmA18 GLY 64 HA2 -0.02 0.21 0.76 -0.51 4.01 4.46 2dlmA18 GLY 64 HA3 -0.02 0.06 0.24 -0.51 4.01 3.79 2dlmA18 PRO 65 HA -0.02 -0.01 0.40 -0.51 4.44 4.29 2dlmA18 PRO 65 HB2 -0.01 0.05 -0.04 -0.04 2.28 2.24 2dlmA18 PRO 65 HB3 -0.02 0.02 0.05 -0.04 2.02 2.04 2dlmA18 PRO 65 HG2 -0.01 0.06 0.02 -0.04 2.03 2.06 2dlmA18 PRO 65 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 2dlmA18 PRO 65 HD2 -0.01 0.13 0.20 -0.04 3.68 3.95 2dlmA18 PRO 65 HD3 -0.02 0.16 0.11 -0.04 3.65 3.86 2dlmA18 SER 66 H -0.02 0.08 0.13 -0.55 8.46 8.10 2dlmA18 SER 66 HA -0.02 -0.01 0.29 -0.75 4.49 4.00 2dlmA18 SER 66 HB2 -0.01 0.20 -0.22 -0.04 3.95 3.89 2dlmA18 SER 66 HB3 -0.01 0.02 0.19 -0.04 3.93 4.10 2dlmA18 SER 67 H -0.03 -0.05 -0.11 -0.55 8.46 7.72 2dlmA18 SER 67 HA -0.02 0.18 0.58 -0.75 4.49 4.48 2dlmA18 SER 67 HB2 -0.03 0.19 0.04 -0.04 3.95 4.11 2dlmA18 SER 67 HB3 -0.04 -0.17 0.12 -0.04 3.93 3.81 2dlmA18 GLY 68 H -0.04 -0.05 -0.01 -0.55 8.43 7.78 2dlmA18 GLY 68 HA2 -0.04 0.04 0.13 -0.51 4.01 3.63 2dlmA18 GLY 68 HA3 -0.02 0.25 0.47 -0.51 4.01 4.20