============================================================================= 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 -7.122 8.640 0.745 -99.200 -91.000 PHE 16 1.000 4.786 8.160 -1.546 -99.200 -91.000 TYR 33 0.840 4.648 -9.268 -5.005 -99.200 -91.000 HIS 35 0.900 11.070 -9.701 -3.332 -99.200 -91.000 TRP 42 1.040 9.883 5.217 5.492 -99.200 -91.000 TRP6 42 1.020 9.072 6.511 3.694 -99.200 -91.000 HIS 47 0.900 2.713 -1.715 -10.357 -99.200 -91.000 HIS 48 0.900 5.522 -2.738 -17.330 -99.200 -91.000 PHE 54 1.000 5.704 0.281 -1.263 -99.200 -91.000 TYR 58 0.840 1.282 7.885 1.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlmA11 GLY 1 HA2 0.01 -0.16 0.23 -0.51 4.01 3.58 2dlmA11 GLY 1 HA3 0.01 0.03 0.15 -0.51 4.01 3.69 2dlmA11 SER 2 H 0.01 0.04 0.09 -0.55 8.46 8.05 2dlmA11 SER 2 HA 0.01 0.10 0.40 -0.75 4.49 4.24 2dlmA11 SER 2 HB2 0.00 -0.07 0.15 -0.04 3.95 3.99 2dlmA11 SER 2 HB3 0.01 0.00 -0.03 -0.04 3.93 3.87 2dlmA11 SER 3 H 0.01 -0.04 -0.09 -0.55 8.46 7.79 2dlmA11 SER 3 HA 0.01 0.20 0.69 -0.75 4.49 4.64 2dlmA11 SER 3 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 2dlmA11 SER 3 HB3 0.00 -0.04 0.02 -0.04 3.93 3.88 2dlmA11 GLY 4 H 0.00 0.16 0.12 -0.55 8.43 8.17 2dlmA11 GLY 4 HA2 0.00 -0.02 0.26 -0.51 4.01 3.74 2dlmA11 GLY 4 HA3 0.01 0.23 0.89 -0.51 4.01 4.62 2dlmA11 SER 5 H 0.01 0.16 0.08 -0.55 8.46 8.16 2dlmA11 SER 5 HA 0.00 0.07 0.61 -0.75 4.49 4.41 2dlmA11 SER 5 HB2 0.01 0.02 0.17 -0.04 3.95 4.11 2dlmA11 SER 5 HB3 0.00 0.04 0.00 -0.04 3.93 3.93 2dlmA11 SER 6 H 0.00 0.20 0.22 -0.55 8.46 8.34 2dlmA11 SER 6 HA 0.02 0.17 0.87 -0.75 4.49 4.80 2dlmA11 SER 6 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 2dlmA11 SER 6 HB3 0.01 0.05 -0.07 -0.04 3.93 3.88 2dlmA11 GLY 7 H 0.03 0.19 0.12 -0.55 8.43 8.23 2dlmA11 GLY 7 HA2 -0.03 0.12 0.90 -0.51 4.01 4.49 2dlmA11 GLY 7 HA3 -0.00 0.04 0.33 -0.51 4.01 3.86 2dlmA11 LYS 8 H -0.04 0.15 0.16 -0.55 8.42 8.13 2dlmA11 LYS 8 HA -0.01 0.14 0.76 -0.75 4.32 4.46 2dlmA11 LYS 8 HB2 -0.01 -0.00 0.14 -0.04 1.87 1.95 2dlmA11 LYS 8 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 2dlmA11 LYS 8 HG2 -0.04 -0.06 -0.06 -0.04 1.46 1.26 2dlmA11 LYS 8 HG3 -0.02 0.09 -0.04 -0.04 1.46 1.45 2dlmA11 LYS 8 HD2 -0.01 0.08 0.00 -0.04 1.69 1.72 2dlmA11 LYS 8 HD3 -0.02 -0.03 0.05 -0.04 1.68 1.64 2dlmA11 LYS 8 HE2 -0.03 -0.06 0.05 -0.04 2.99 2.91 2dlmA11 LYS 8 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 2dlmA11 ALA 9 H -0.01 0.11 0.17 -0.55 8.40 8.13 2dlmA11 ALA 9 HA -0.09 0.19 0.93 -0.75 4.34 4.61 2dlmA11 ALA 9 HB3 0.04 0.03 0.01 -0.04 1.41 1.45 2dlmA11 ALA 10 H -0.01 0.30 0.15 -0.55 8.40 8.30 2dlmA11 ALA 10 HA -0.00 0.18 0.92 -0.75 4.34 4.68 2dlmA11 ALA 10 HB3 0.04 0.00 -0.22 -0.04 1.41 1.19 2dlmA11 ARG 11 H -0.01 0.23 0.13 -0.55 8.46 8.26 2dlmA11 ARG 11 HA -0.03 0.18 0.83 -0.75 4.34 4.56 2dlmA11 ARG 11 HB2 -0.02 -0.01 -0.00 -0.04 1.90 1.83 2dlmA11 ARG 11 HB3 -0.03 -0.02 0.11 -0.04 1.80 1.82 2dlmA11 ARG 11 HG2 -0.04 -0.04 -0.06 -0.04 1.67 1.48 2dlmA11 ARG 11 HG3 -0.05 0.10 -0.40 -0.04 1.67 1.28 2dlmA11 ARG 11 HD2 -0.04 -0.14 -0.08 -0.04 3.22 2.92 2dlmA11 ARG 11 HD3 -0.04 0.13 -0.01 -0.04 3.22 3.27 2dlmA11 LEU 12 H -0.04 0.56 0.26 -0.55 8.37 8.60 2dlmA11 LEU 12 HA 0.03 0.04 0.37 -0.75 4.35 4.03 2dlmA11 LEU 12 HB2 -0.02 0.08 0.24 -0.04 1.64 1.90 2dlmA11 LEU 12 HB3 0.05 0.04 -0.09 -0.04 1.64 1.60 2dlmA11 LEU 12 HG -0.02 -0.06 -0.06 -0.04 1.64 1.47 2dlmA11 LEU 12 HD13 0.09 0.04 -0.14 -0.04 0.93 0.88 2dlmA11 LEU 12 HD23 -0.12 -0.04 -0.15 -0.04 0.89 0.54 2dlmA11 LYS 13 H 0.03 0.49 0.34 -0.55 8.42 8.73 2dlmA11 LYS 13 HA -0.25 0.06 0.53 -0.75 4.32 3.90 2dlmA11 LYS 13 HB2 0.03 0.23 0.24 -0.04 1.87 2.33 2dlmA11 LYS 13 HB3 -0.19 -0.09 0.11 -0.04 1.79 1.57 2dlmA11 LYS 13 HG2 -0.10 -0.04 0.09 -0.04 1.46 1.37 2dlmA11 LYS 13 HG3 -0.02 0.07 0.20 -0.04 1.46 1.66 2dlmA11 LYS 13 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 2dlmA11 LYS 13 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 2dlmA11 LYS 13 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2dlmA11 LYS 13 HE3 -0.10 -0.01 0.06 -0.04 2.99 2.89 2dlmA11 PHE 14 H 0.12 0.17 -0.19 -0.55 8.34 7.89 2dlmA11 PHE 14 HA 0.05 0.08 0.43 -0.75 4.62 4.42 2dlmA11 PHE 14 HB2 0.03 -0.01 -0.16 -0.04 3.15 2.97 2dlmA11 PHE 14 HB3 0.05 -0.07 0.11 -0.04 3.06 3.12 2dlmA11 PHE 14 HD2 -0.02 -0.10 -0.06 -0.04 7.28 7.06 2dlmA11 PHE 14 HE2 -0.02 -0.05 0.02 -0.04 7.38 7.29 2dlmA11 PHE 14 HZ -0.02 -0.05 0.03 -0.04 7.32 7.24 2dlmA11 ASP 15 H 0.30 0.15 0.11 -0.55 8.40 8.41 2dlmA11 ASP 15 HA 0.17 -0.06 0.44 -0.75 4.63 4.42 2dlmA11 ASP 15 HB2 0.10 0.11 0.07 -0.04 2.71 2.95 2dlmA11 ASP 15 HB3 0.12 -0.06 0.16 -0.04 2.70 2.88 2dlmA11 PHE 16 H 0.23 0.33 -0.08 -0.55 8.34 8.28 2dlmA11 PHE 16 HA 0.13 0.14 0.91 -0.75 4.62 5.04 2dlmA11 PHE 16 HB2 -0.09 0.02 -0.10 -0.04 3.15 2.94 2dlmA11 PHE 16 HB3 -0.03 -0.05 0.11 -0.04 3.06 3.05 2dlmA11 PHE 16 HD2 -0.76 -0.04 0.05 -0.04 7.28 6.48 2dlmA11 PHE 16 HE2 -0.12 -0.00 -0.02 -0.04 7.38 7.19 2dlmA11 PHE 16 HZ 0.18 -0.09 -0.01 -0.04 7.32 7.36 2dlmA11 GLN 17 H -0.22 0.18 0.05 -0.55 8.47 7.94 2dlmA11 GLN 17 HA -0.13 0.13 0.73 -0.75 4.36 4.33 2dlmA11 GLN 17 HB2 -0.07 -0.01 0.03 -0.04 2.15 2.06 2dlmA11 GLN 17 HB3 -0.13 -0.02 0.06 -0.04 2.02 1.88 2dlmA11 GLN 17 HG2 -0.05 0.03 0.00 -0.04 2.40 2.34 2dlmA11 GLN 17 HG3 -0.04 -0.02 -0.04 -0.04 2.39 2.25 2dlmA11 GLN 17 HE21 -0.04 -0.03 -0.06 -0.04 6.97 6.80 2dlmA11 GLN 17 HE22 -0.04 0.08 -0.21 -0.04 7.69 7.47 2dlmA11 ALA 18 H -0.13 0.20 0.12 -0.55 8.40 8.05 2dlmA11 ALA 18 HA -0.26 0.04 0.73 -0.75 4.34 4.09 2dlmA11 ALA 18 HB3 0.09 0.05 -0.19 -0.04 1.41 1.32 2dlmA11 GLN 19 H -0.06 0.12 0.16 -0.55 8.47 8.14 2dlmA11 GLN 19 HA -0.03 0.15 0.54 -0.75 4.36 4.26 2dlmA11 GLN 19 HB2 -0.03 0.03 0.07 -0.04 2.15 2.18 2dlmA11 GLN 19 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.98 2dlmA11 GLN 19 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.28 2dlmA11 GLN 19 HG3 -0.01 0.03 0.07 -0.04 2.39 2.43 2dlmA11 GLN 19 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 2dlmA11 GLN 19 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 2dlmA11 SER 20 H 0.00 -0.05 -0.00 -0.55 8.46 7.87 2dlmA11 SER 20 HA -0.00 0.25 0.79 -0.75 4.49 4.77 2dlmA11 SER 20 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 2dlmA11 SER 20 HB3 -0.01 -0.10 0.07 -0.04 3.93 3.85 2dlmA11 PRO 21 HA 0.01 0.17 0.42 -0.51 4.44 4.53 2dlmA11 PRO 21 HB2 0.00 0.06 -0.00 -0.04 2.28 2.30 2dlmA11 PRO 21 HB3 0.00 0.05 0.11 -0.04 2.02 2.15 2dlmA11 PRO 21 HG2 -0.01 -0.04 0.13 -0.04 2.03 2.07 2dlmA11 PRO 21 HG3 -0.00 0.07 0.10 -0.04 2.03 2.16 2dlmA11 PRO 21 HD2 -0.01 0.03 0.25 -0.04 3.68 3.91 2dlmA11 PRO 21 HD3 -0.00 0.22 0.22 -0.04 3.65 4.05 2dlmA11 LYS 22 H -0.01 0.04 -0.04 -0.55 8.42 7.86 2dlmA11 LYS 22 HA 0.00 0.09 0.42 -0.75 4.32 4.08 2dlmA11 LYS 22 HB2 -0.03 -0.02 0.12 -0.04 1.87 1.90 2dlmA11 LYS 22 HB3 -0.05 -0.04 -0.01 -0.04 1.79 1.65 2dlmA11 LYS 22 HG2 -0.02 0.04 0.06 -0.04 1.46 1.50 2dlmA11 LYS 22 HG3 -0.05 -0.01 0.01 -0.04 1.46 1.37 2dlmA11 LYS 22 HD2 -0.09 -0.03 -0.16 -0.04 1.69 1.37 2dlmA11 LYS 22 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.62 2dlmA11 LYS 22 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.87 2dlmA11 LYS 22 HE3 -0.08 -0.04 -0.06 -0.04 2.99 2.77 2dlmA11 GLU 23 H 0.02 -0.09 -0.39 -0.55 8.60 7.59 2dlmA11 GLU 23 HA 0.10 -0.01 0.38 -0.75 4.29 4.00 2dlmA11 GLU 23 HB2 0.09 0.07 -0.01 -0.04 2.09 2.20 2dlmA11 GLU 23 HB3 0.31 0.09 -0.04 -0.04 1.99 2.30 2dlmA11 GLU 23 HG2 0.27 0.06 0.01 -0.04 2.34 2.64 2dlmA11 GLU 23 HG3 0.01 -0.08 -0.00 -0.04 2.34 2.23 2dlmA11 LEU 24 H 0.27 0.57 0.28 -0.55 8.37 8.94 2dlmA11 LEU 24 HA 0.12 0.23 0.76 -0.75 4.35 4.69 2dlmA11 LEU 24 HB2 0.17 -0.14 -0.62 -0.04 1.64 1.01 2dlmA11 LEU 24 HB3 0.10 -0.05 -0.27 -0.04 1.64 1.38 2dlmA11 LEU 24 HG 0.07 -0.07 -0.70 -0.04 1.64 0.90 2dlmA11 LEU 24 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 2dlmA11 LEU 24 HD23 0.01 -0.04 -0.42 -0.04 0.89 0.41 2dlmA11 THR 25 H 0.10 0.20 0.08 -0.55 8.28 8.11 2dlmA11 THR 25 HA 0.19 0.08 0.63 -0.75 4.39 4.54 2dlmA11 THR 25 HB 0.05 -0.02 0.16 -0.04 4.32 4.47 2dlmA11 THR 25 HG23 0.04 0.01 -0.00 -0.04 1.22 1.23 2dlmA11 LEU 26 H 0.28 0.50 0.36 -0.55 8.37 8.97 2dlmA11 LEU 26 HA 0.02 0.17 0.81 -0.75 4.35 4.59 2dlmA11 LEU 26 HB2 0.09 -0.03 -0.01 -0.04 1.64 1.66 2dlmA11 LEU 26 HB3 -0.05 -0.04 0.05 -0.04 1.64 1.56 2dlmA11 LEU 26 HG 0.00 0.02 -0.81 -0.04 1.64 0.82 2dlmA11 LEU 26 HD13 -0.34 -0.01 -0.16 -0.04 0.93 0.38 2dlmA11 LEU 26 HD23 -0.22 0.02 -0.22 -0.04 0.89 0.43 2dlmA11 GLN 27 H 0.01 0.23 0.15 -0.55 8.47 8.31 2dlmA11 GLN 27 HA 0.09 -0.01 0.81 -0.75 4.36 4.49 2dlmA11 GLN 27 HB2 0.02 0.04 -0.06 -0.04 2.15 2.11 2dlmA11 GLN 27 HB3 0.04 -0.00 0.08 -0.04 2.02 2.10 2dlmA11 GLN 27 HG2 0.05 0.04 -0.04 -0.04 2.40 2.41 2dlmA11 GLN 27 HG3 0.04 -0.02 -0.52 -0.04 2.39 1.85 2dlmA11 GLN 27 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.92 2dlmA11 GLN 27 HE22 0.03 0.01 -0.03 -0.04 7.69 7.65 2dlmA11 LYS 28 H 0.07 0.07 0.03 -0.55 8.42 8.04 2dlmA11 LYS 28 HA 0.02 0.16 0.23 -0.75 4.32 3.97 2dlmA11 LYS 28 HB2 0.08 -0.13 -0.06 -0.04 1.87 1.72 2dlmA11 LYS 28 HB3 0.05 -0.01 0.07 -0.04 1.79 1.85 2dlmA11 LYS 28 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.34 2dlmA11 LYS 28 HG3 -0.02 0.04 -0.35 -0.04 1.46 1.08 2dlmA11 LYS 28 HD2 -0.10 0.05 -0.05 -0.04 1.69 1.54 2dlmA11 LYS 28 HD3 -0.24 0.08 -0.31 -0.04 1.68 1.17 2dlmA11 LYS 28 HE2 -0.09 -0.06 -0.04 -0.04 2.99 2.75 2dlmA11 LYS 28 HE3 -0.20 0.08 0.01 -0.04 2.99 2.84 2dlmA11 GLY 29 H -0.04 0.36 0.17 -0.55 8.43 8.38 2dlmA11 GLY 29 HA2 -0.03 0.03 0.35 -0.51 4.01 3.85 2dlmA11 GLY 29 HA3 -0.01 0.13 0.65 -0.51 4.01 4.27 2dlmA11 ASP 30 H -0.03 0.25 -0.39 -0.55 8.40 7.69 2dlmA11 ASP 30 HA -0.05 0.13 0.59 -0.75 4.63 4.55 2dlmA11 ASP 30 HB2 -0.07 0.18 0.12 -0.04 2.71 2.90 2dlmA11 ASP 30 HB3 -0.20 -0.01 -0.01 -0.04 2.70 2.44 2dlmA11 ILE 31 H -0.17 0.20 0.14 -0.55 8.25 7.87 2dlmA11 ILE 31 HA -0.09 0.18 0.96 -0.75 4.18 4.47 2dlmA11 ILE 31 HB 0.03 -0.04 0.08 -0.04 1.89 1.92 2dlmA11 ILE 31 HG12 -0.02 -0.01 -0.16 -0.04 1.49 1.27 2dlmA11 ILE 31 HG13 -0.03 0.05 -0.58 -0.04 1.21 0.62 2dlmA11 ILE 31 HG23 0.05 0.02 -0.20 -0.04 0.93 0.75 2dlmA11 ILE 31 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 2dlmA11 VAL 32 H -0.16 0.26 0.14 -0.55 8.24 7.92 2dlmA11 VAL 32 HA -0.04 0.18 0.74 -0.75 4.13 4.27 2dlmA11 VAL 32 HB -0.36 -0.04 -0.09 -0.04 2.12 1.59 2dlmA11 VAL 32 HG13 -0.51 0.02 -0.23 -0.04 0.97 0.21 2dlmA11 VAL 32 HG23 -0.74 0.01 -0.25 -0.04 0.95 -0.07 2dlmA11 TYR 33 H 0.15 0.17 0.04 -0.55 8.29 8.10 2dlmA11 TYR 33 HA 0.08 0.18 0.97 -0.75 4.56 5.03 2dlmA11 TYR 33 HB2 0.08 0.02 0.01 -0.04 3.06 3.13 2dlmA11 TYR 33 HB3 0.08 -0.06 0.20 -0.04 2.98 3.15 2dlmA11 TYR 33 HD2 0.10 -0.06 -0.17 -0.04 7.15 6.99 2dlmA11 TYR 33 HE2 0.12 -0.00 -0.07 -0.04 6.85 6.85 2dlmA11 ILE 34 H -0.12 0.20 0.08 -0.55 8.25 7.86 2dlmA11 ILE 34 HA 0.25 0.26 0.68 -0.75 4.18 4.62 2dlmA11 ILE 34 HB -0.03 0.04 0.14 -0.04 1.89 1.99 2dlmA11 ILE 34 HG12 0.23 0.01 -0.12 -0.04 1.49 1.57 2dlmA11 ILE 34 HG13 0.32 -0.11 -0.17 -0.04 1.21 1.22 2dlmA11 ILE 34 HG23 0.01 0.00 -0.17 -0.04 0.93 0.73 2dlmA11 ILE 34 HD13 0.07 0.01 -0.10 -0.04 0.88 0.82 2dlmA11 HIS 35 H 0.26 0.34 0.32 -0.55 8.41 8.79 2dlmA11 HIS 35 HA 0.11 0.17 0.73 -0.75 4.63 4.89 2dlmA11 HIS 35 HB2 0.17 0.02 0.09 -0.04 3.26 3.51 2dlmA11 HIS 35 HB3 0.10 -0.12 0.11 -0.04 3.20 3.25 2dlmA11 HIS 35 HD2 0.06 -0.04 -0.07 -0.04 6.97 6.88 2dlmA11 HIS 35 HE1 0.09 0.01 -0.01 -0.04 7.75 7.79 2dlmA11 LYS 36 H 0.16 0.06 0.15 -0.55 8.42 8.24 2dlmA11 LYS 36 HA -0.02 0.28 0.89 -0.75 4.32 4.72 2dlmA11 LYS 36 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 2dlmA11 LYS 36 HB3 0.07 0.01 -0.05 -0.04 1.79 1.77 2dlmA11 LYS 36 HG2 0.07 -0.12 -0.14 -0.04 1.46 1.22 2dlmA11 LYS 36 HG3 0.03 0.07 -0.31 -0.04 1.46 1.20 2dlmA11 LYS 36 HD2 0.05 0.01 -0.09 -0.04 1.69 1.61 2dlmA11 LYS 36 HD3 0.07 0.04 -0.05 -0.04 1.68 1.70 2dlmA11 LYS 36 HE2 0.10 -0.07 -0.05 -0.04 2.99 2.92 2dlmA11 LYS 36 HE3 0.09 0.03 -0.05 -0.04 2.99 3.02 2dlmA11 GLU 37 H -0.00 0.20 0.11 -0.55 8.60 8.36 2dlmA11 GLU 37 HA -0.02 0.14 1.02 -0.75 4.29 4.67 2dlmA11 GLU 37 HB2 -0.01 0.04 -0.02 -0.04 2.09 2.05 2dlmA11 GLU 37 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.06 2dlmA11 GLU 37 HG2 0.01 -0.04 -0.39 -0.04 2.34 1.88 2dlmA11 GLU 37 HG3 -0.01 0.10 0.02 -0.04 2.34 2.40 2dlmA11 VAL 38 H -0.00 0.15 0.13 -0.55 8.24 7.97 2dlmA11 VAL 38 HA 0.01 0.12 0.53 -0.75 4.13 4.03 2dlmA11 VAL 38 HB 0.07 -0.09 -0.20 -0.04 2.12 1.85 2dlmA11 VAL 38 HG13 -0.05 0.00 -0.19 -0.04 0.97 0.69 2dlmA11 VAL 38 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.73 2dlmA11 ASP 39 H 0.11 0.44 0.09 -0.55 8.40 8.49 2dlmA11 ASP 39 HA 0.07 0.26 0.71 -0.75 4.63 4.92 2dlmA11 ASP 39 HB2 0.18 0.05 -0.22 -0.04 2.71 2.69 2dlmA11 ASP 39 HB3 0.45 -0.18 -0.00 -0.04 2.70 2.92 2dlmA11 LYS 40 H 0.08 0.18 0.15 -0.55 8.42 8.28 2dlmA11 LYS 40 HA 0.01 0.16 0.44 -0.75 4.32 4.17 2dlmA11 LYS 40 HB2 0.03 0.02 0.16 -0.04 1.87 2.03 2dlmA11 LYS 40 HB3 0.02 -0.02 0.06 -0.04 1.79 1.81 2dlmA11 LYS 40 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 2dlmA11 LYS 40 HG3 -0.00 0.04 0.09 -0.04 1.46 1.55 2dlmA11 LYS 40 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 2dlmA11 LYS 40 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 2dlmA11 LYS 40 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2dlmA11 LYS 40 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 2dlmA11 ASN 41 H 0.04 0.03 -0.15 -0.55 8.53 7.90 2dlmA11 ASN 41 HA -0.16 0.25 0.91 -0.75 4.76 5.00 2dlmA11 ASN 41 HB2 -0.18 -0.00 0.05 -0.04 2.88 2.71 2dlmA11 ASN 41 HB3 -0.45 -0.05 0.20 -0.04 2.79 2.45 2dlmA11 ASN 41 HD21 -0.04 -0.15 -0.26 -0.04 7.03 6.54 2dlmA11 ASN 41 HD22 -0.04 0.07 -0.09 -0.04 7.74 7.63 2dlmA11 TRP 42 H 0.06 0.25 -0.44 -0.55 7.97 7.30 2dlmA11 TRP 42 HA -0.17 0.19 0.93 -0.75 4.62 4.82 2dlmA11 TRP 42 HB2 -0.07 -0.11 -0.02 -0.04 3.23 2.98 2dlmA11 TRP 42 HB3 -0.11 0.07 -0.06 -0.04 3.23 3.08 2dlmA11 TRP 42 HD1 -0.02 -0.11 -0.14 -0.04 7.22 6.91 2dlmA11 TRP 42 HE1 0.01 0.02 -0.08 -0.04 10.20 10.12 2dlmA11 TRP 42 HE3 -0.13 0.06 -0.42 -0.04 7.59 7.05 2dlmA11 TRP 42 HZ2 0.06 0.01 -0.04 -0.04 7.44 7.43 2dlmA11 TRP 42 HZ3 0.02 0.04 -0.13 -0.04 7.13 7.03 2dlmA11 TRP 42 HH2 0.14 0.02 -0.03 -0.04 7.19 7.28 2dlmA11 LEU 43 H -0.18 0.81 0.32 -0.55 8.37 8.77 2dlmA11 LEU 43 HA -0.13 -0.15 0.87 -0.75 4.35 4.18 2dlmA11 LEU 43 HB2 -0.92 0.07 -0.10 -0.04 1.64 0.65 2dlmA11 LEU 43 HB3 -0.25 0.11 0.07 -0.04 1.64 1.53 2dlmA11 LEU 43 HG -0.20 -0.21 -0.82 -0.04 1.64 0.37 2dlmA11 LEU 43 HD13 -0.10 -0.01 -0.13 -0.04 0.93 0.65 2dlmA11 LEU 43 HD23 -0.07 0.01 0.09 -0.04 0.89 0.88 2dlmA11 GLU 44 H -0.05 0.25 0.22 -0.55 8.60 8.47 2dlmA11 GLU 44 HA 0.10 0.16 0.90 -0.75 4.29 4.69 2dlmA11 GLU 44 HB2 0.04 -0.06 0.02 -0.04 2.09 2.04 2dlmA11 GLU 44 HB3 0.10 -0.07 0.03 -0.04 1.99 2.01 2dlmA11 GLU 44 HG2 0.10 0.02 -0.01 -0.04 2.34 2.41 2dlmA11 GLU 44 HG3 0.09 0.07 0.02 -0.04 2.34 2.48 2dlmA11 GLY 45 H 0.29 0.42 0.32 -0.55 8.43 8.91 2dlmA11 GLY 45 HA2 0.26 0.07 0.66 -0.51 4.01 4.48 2dlmA11 GLY 45 HA3 0.38 0.05 0.30 -0.51 4.01 4.23 2dlmA11 GLU 46 H 0.15 0.29 0.28 -0.55 8.60 8.78 2dlmA11 GLU 46 HA 0.07 0.17 1.14 -0.75 4.29 4.92 2dlmA11 GLU 46 HB2 0.03 -0.01 0.01 -0.04 2.09 2.08 2dlmA11 GLU 46 HB3 0.01 -0.01 0.14 -0.04 1.99 2.09 2dlmA11 GLU 46 HG2 0.01 0.05 0.03 -0.04 2.34 2.40 2dlmA11 GLU 46 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 2dlmA11 HIS 47 H 0.09 0.63 0.40 -0.55 8.41 8.99 2dlmA11 HIS 47 HA 0.02 0.12 0.94 -0.75 4.63 4.96 2dlmA11 HIS 47 HB2 -0.04 -0.09 -0.14 -0.04 3.26 2.95 2dlmA11 HIS 47 HB3 -0.01 0.01 0.00 -0.04 3.20 3.16 2dlmA11 HIS 47 HD2 0.02 -0.09 0.18 -0.04 6.97 7.03 2dlmA11 HIS 47 HE1 0.02 -0.03 0.06 -0.04 7.75 7.75 2dlmA11 HIS 48 H -0.35 0.16 0.15 -0.55 8.41 7.83 2dlmA11 HIS 48 HA -0.07 0.00 0.41 -0.75 4.63 4.22 2dlmA11 HIS 48 HB2 -0.17 0.02 0.16 -0.04 3.26 3.23 2dlmA11 HIS 48 HB3 -0.18 0.02 0.21 -0.04 3.20 3.20 2dlmA11 HIS 48 HD2 -0.02 0.00 -0.07 -0.04 6.97 6.83 2dlmA11 HIS 48 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.67 2dlmA11 GLY 49 H -0.22 0.14 0.23 -0.55 8.43 8.03 2dlmA11 GLY 49 HA2 -0.16 -0.03 0.41 -0.51 4.01 3.71 2dlmA11 GLY 49 HA3 -0.06 0.18 0.82 -0.51 4.01 4.44 2dlmA11 ARG 50 H 0.06 0.35 -0.48 -0.55 8.46 7.83 2dlmA11 ARG 50 HA 0.02 0.16 1.01 -0.75 4.34 4.77 2dlmA11 ARG 50 HB2 0.06 -0.08 -0.00 -0.04 1.90 1.84 2dlmA11 ARG 50 HB3 0.03 0.03 -0.02 -0.04 1.80 1.80 2dlmA11 ARG 50 HG2 0.03 0.03 0.01 -0.04 1.67 1.71 2dlmA11 ARG 50 HG3 0.04 -0.06 -0.45 -0.04 1.67 1.16 2dlmA11 ARG 50 HD2 0.03 -0.08 -0.07 -0.04 3.22 3.06 2dlmA11 ARG 50 HD3 0.01 0.28 0.06 -0.04 3.22 3.53 2dlmA11 LEU 51 H 0.03 0.28 0.21 -0.55 8.37 8.34 2dlmA11 LEU 51 HA 0.05 0.09 0.97 -0.75 4.35 4.71 2dlmA11 LEU 51 HB2 0.01 -0.02 -0.16 -0.04 1.64 1.43 2dlmA11 LEU 51 HB3 0.02 0.03 0.06 -0.04 1.64 1.71 2dlmA11 LEU 51 HG 0.04 -0.03 0.22 -0.04 1.64 1.83 2dlmA11 LEU 51 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 2dlmA11 LEU 51 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 2dlmA11 GLY 52 H 0.09 0.41 0.32 -0.55 8.43 8.70 2dlmA11 GLY 52 HA2 0.06 0.01 0.34 -0.51 4.01 3.91 2dlmA11 GLY 52 HA3 0.08 0.29 0.52 -0.51 4.01 4.40 2dlmA11 ILE 53 H 0.09 0.40 0.17 -0.55 8.25 8.37 2dlmA11 ILE 53 HA 0.18 0.15 0.92 -0.75 4.18 4.67 2dlmA11 ILE 53 HB 0.01 -0.02 -0.01 -0.04 1.89 1.82 2dlmA11 ILE 53 HG12 -0.02 0.17 -0.15 -0.04 1.49 1.44 2dlmA11 ILE 53 HG13 0.04 -0.08 -0.11 -0.04 1.21 1.02 2dlmA11 ILE 53 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.80 2dlmA11 ILE 53 HD13 -0.37 -0.01 -0.13 -0.04 0.88 0.32 2dlmA11 PHE 54 H -0.03 0.61 0.35 -0.55 8.34 8.72 2dlmA11 PHE 54 HA -0.16 0.10 0.74 -0.75 4.62 4.54 2dlmA11 PHE 54 HB2 -0.49 0.03 0.03 -0.04 3.15 2.68 2dlmA11 PHE 54 HB3 -0.21 0.04 -0.24 -0.04 3.06 2.61 2dlmA11 PHE 54 HD2 -0.08 0.05 -0.14 -0.04 7.28 7.07 2dlmA11 PHE 54 HE2 -0.00 -0.04 -0.51 -0.04 7.38 6.78 2dlmA11 PHE 54 HZ 0.00 -0.03 -0.37 -0.04 7.32 6.88 2dlmA11 PRO 55 HA -0.70 0.17 0.65 -0.51 4.44 4.04 2dlmA11 PRO 55 HB2 -0.16 -0.14 0.02 -0.04 2.28 1.95 2dlmA11 PRO 55 HB3 -0.94 0.05 0.15 -0.04 2.02 1.24 2dlmA11 PRO 55 HG2 -0.68 0.01 0.00 -0.04 2.03 1.32 2dlmA11 PRO 55 HG3 -0.82 0.06 0.05 -0.04 2.03 1.28 2dlmA11 PRO 55 HD2 -1.10 0.16 0.20 -0.04 3.68 2.89 2dlmA11 PRO 55 HD3 -0.45 0.12 0.16 -0.04 3.65 3.45 2dlmA11 ALA 56 H -0.33 0.44 0.08 -0.55 8.40 8.04 2dlmA11 ALA 56 HA -0.08 0.21 0.61 -0.75 4.34 4.32 2dlmA11 ALA 56 HB3 -0.12 0.01 -0.06 -0.04 1.41 1.20 2dlmA11 ASN 57 H -0.12 0.06 0.11 -0.55 8.53 8.05 2dlmA11 ASN 57 HA -0.03 0.11 0.28 -0.75 4.76 4.36 2dlmA11 ASN 57 HB2 -0.06 0.05 0.01 -0.04 2.88 2.83 2dlmA11 ASN 57 HB3 -0.08 -0.01 0.13 -0.04 2.79 2.79 2dlmA11 ASN 57 HD21 -0.17 -0.02 0.15 -0.04 7.03 6.95 2dlmA11 ASN 57 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 2dlmA11 TYR 58 H 0.20 -0.04 -0.58 -0.55 8.29 7.32 2dlmA11 TYR 58 HA 0.05 0.00 0.24 -0.75 4.56 4.10 2dlmA11 TYR 58 HB2 -0.05 0.07 -0.17 -0.04 3.06 2.86 2dlmA11 TYR 58 HB3 0.03 -0.01 -0.15 -0.04 2.98 2.81 2dlmA11 TYR 58 HD2 0.06 -0.04 -0.12 -0.04 7.15 7.01 2dlmA11 TYR 58 HE2 0.17 0.05 -0.05 -0.04 6.85 6.98 2dlmA11 VAL 59 H 0.11 0.50 -0.45 -0.55 8.24 7.85 2dlmA11 VAL 59 HA 0.04 0.15 0.94 -0.75 4.13 4.51 2dlmA11 VAL 59 HB 0.04 -0.06 -0.36 -0.04 2.12 1.71 2dlmA11 VAL 59 HG13 0.09 -0.06 -0.45 -0.04 0.97 0.52 2dlmA11 VAL 59 HG23 0.15 0.03 -0.09 -0.04 0.95 1.00 2dlmA11 GLU 60 H 0.00 0.21 0.14 -0.55 8.60 8.41 2dlmA11 GLU 60 HA -0.00 0.15 0.83 -0.75 4.29 4.51 2dlmA11 GLU 60 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 2dlmA11 GLU 60 HB3 -0.01 0.05 -0.09 -0.04 1.99 1.90 2dlmA11 GLU 60 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 2dlmA11 GLU 60 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.27 2dlmA11 VAL 61 H -0.01 0.13 0.09 -0.55 8.24 7.90 2dlmA11 VAL 61 HA -0.01 0.03 0.35 -0.75 4.13 3.76 2dlmA11 VAL 61 HB -0.01 -0.04 0.10 -0.04 2.12 2.13 2dlmA11 VAL 61 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.78 2dlmA11 VAL 61 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.88 2dlmA11 LEU 62 H -0.01 0.22 0.28 -0.55 8.37 8.32 2dlmA11 LEU 62 HA -0.01 0.04 0.51 -0.75 4.35 4.14 2dlmA11 LEU 62 HB2 -0.01 0.04 0.16 -0.04 1.64 1.80 2dlmA11 LEU 62 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 2dlmA11 LEU 62 HG -0.01 0.04 0.08 -0.04 1.64 1.71 2dlmA11 LEU 62 HD13 -0.01 0.06 0.19 -0.04 0.93 1.13 2dlmA11 LEU 62 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2dlmA11 SER 63 H -0.01 0.10 0.19 -0.55 8.46 8.20 2dlmA11 SER 63 HA -0.01 0.04 0.35 -0.75 4.49 4.12 2dlmA11 SER 63 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.06 2dlmA11 SER 63 HB3 -0.00 0.10 0.07 -0.04 3.93 4.05 2dlmA11 GLY 64 H -0.00 -0.02 -0.25 -0.55 8.43 7.61 2dlmA11 GLY 64 HA2 0.00 0.01 0.25 -0.51 4.01 3.76 2dlmA11 GLY 64 HA3 -0.00 0.22 0.85 -0.51 4.01 4.57 2dlmA11 PRO 65 HA 0.00 0.07 0.40 -0.51 4.44 4.40 2dlmA11 PRO 65 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 2dlmA11 PRO 65 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2dlmA11 PRO 65 HG2 0.01 0.05 -0.02 -0.04 2.03 2.02 2dlmA11 PRO 65 HG3 0.01 0.04 0.05 -0.04 2.03 2.10 2dlmA11 PRO 65 HD2 0.01 0.17 0.19 -0.04 3.68 4.00 2dlmA11 PRO 65 HD3 0.01 0.09 0.15 -0.04 3.65 3.86 2dlmA11 SER 66 H 0.00 0.07 -0.81 -0.55 8.46 7.18 2dlmA11 SER 66 HA 0.00 0.17 0.86 -0.75 4.49 4.76 2dlmA11 SER 66 HB2 0.00 0.10 -0.10 -0.04 3.95 3.91 2dlmA11 SER 66 HB3 0.00 -0.14 0.00 -0.04 3.93 3.75 2dlmA11 SER 67 H 0.00 0.08 0.08 -0.55 8.46 8.07 2dlmA11 SER 67 HA -0.00 0.13 0.42 -0.75 4.49 4.29 2dlmA11 SER 67 HB2 -0.00 0.02 0.09 -0.04 3.95 4.03 2dlmA11 SER 67 HB3 -0.00 -0.11 0.13 -0.04 3.93 3.91 2dlmA11 GLY 68 H -0.00 -0.01 -0.09 -0.55 8.43 7.79 2dlmA11 GLY 68 HA2 -0.00 0.28 0.44 -0.51 4.01 4.22 2dlmA11 GLY 68 HA3 -0.00 0.04 0.11 -0.51 4.01 3.64