============================================================================= 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 -6.185 7.913 1.977 -99.200 -91.000 PHE 16 1.000 4.915 8.690 -1.704 -99.200 -91.000 TYR 33 0.840 4.740 -9.416 -5.040 -99.200 -91.000 HIS 35 0.900 11.482 -9.507 -3.805 -99.200 -91.000 TRP 42 1.040 9.946 5.366 5.701 -99.200 -91.000 TRP6 42 1.020 9.103 6.678 3.929 -99.200 -91.000 HIS 47 0.900 3.758 2.598 -9.961 -99.200 -91.000 HIS 48 0.900 4.665 2.118 -15.974 -99.200 -91.000 PHE 54 1.000 6.031 0.650 -1.402 -99.200 -91.000 TYR 58 0.840 1.406 7.748 1.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlmA10 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 2dlmA10 GLY 1 HA3 0.00 -0.01 0.10 -0.51 4.01 3.60 2dlmA10 SER 2 H 0.00 0.14 0.05 -0.55 8.46 8.11 2dlmA10 SER 2 HA 0.00 0.13 0.88 -0.75 4.49 4.74 2dlmA10 SER 2 HB2 0.00 0.03 0.00 -0.04 3.95 3.95 2dlmA10 SER 2 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 2dlmA10 SER 3 H 0.00 0.16 0.12 -0.55 8.46 8.19 2dlmA10 SER 3 HA 0.00 0.08 0.31 -0.75 4.49 4.13 2dlmA10 SER 3 HB2 0.00 -0.08 0.18 -0.04 3.95 4.01 2dlmA10 SER 3 HB3 0.00 0.06 -0.02 -0.04 3.93 3.93 2dlmA10 GLY 4 H 0.00 -0.00 -0.05 -0.55 8.43 7.84 2dlmA10 GLY 4 HA2 0.01 -0.01 0.24 -0.51 4.01 3.74 2dlmA10 GLY 4 HA3 0.01 0.14 0.42 -0.51 4.01 4.06 2dlmA10 SER 5 H 0.01 0.21 0.10 -0.55 8.46 8.23 2dlmA10 SER 5 HA 0.00 0.14 0.88 -0.75 4.49 4.76 2dlmA10 SER 5 HB2 0.01 -0.01 -0.12 -0.04 3.95 3.78 2dlmA10 SER 5 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 2dlmA10 SER 6 H -0.00 0.17 0.03 -0.55 8.46 8.11 2dlmA10 SER 6 HA -0.00 0.11 0.35 -0.75 4.49 4.20 2dlmA10 SER 6 HB2 -0.00 0.00 0.12 -0.04 3.95 4.03 2dlmA10 SER 6 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 2dlmA10 GLY 7 H -0.01 0.04 -0.20 -0.55 8.43 7.71 2dlmA10 GLY 7 HA2 -0.01 0.24 0.82 -0.51 4.01 4.54 2dlmA10 GLY 7 HA3 -0.02 -0.02 0.32 -0.51 4.01 3.79 2dlmA10 LYS 8 H -0.01 0.37 -0.16 -0.55 8.42 8.06 2dlmA10 LYS 8 HA -0.03 0.08 0.61 -0.75 4.32 4.22 2dlmA10 LYS 8 HB2 0.01 0.19 0.13 -0.04 1.87 2.16 2dlmA10 LYS 8 HB3 0.02 -0.06 0.14 -0.04 1.79 1.84 2dlmA10 LYS 8 HG2 0.05 -0.00 -0.05 -0.04 1.46 1.42 2dlmA10 LYS 8 HG3 0.03 -0.04 0.04 -0.04 1.46 1.45 2dlmA10 LYS 8 HD2 0.07 -0.03 -0.00 -0.04 1.69 1.69 2dlmA10 LYS 8 HD3 0.04 0.01 0.04 -0.04 1.68 1.72 2dlmA10 LYS 8 HE2 0.05 0.02 -0.01 -0.04 2.99 3.02 2dlmA10 LYS 8 HE3 0.14 -0.01 -0.07 -0.04 2.99 3.01 2dlmA10 ALA 9 H -0.01 0.10 0.14 -0.55 8.40 8.09 2dlmA10 ALA 9 HA -0.06 0.24 0.96 -0.75 4.34 4.72 2dlmA10 ALA 9 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 2dlmA10 ALA 10 H -0.01 0.29 0.21 -0.55 8.40 8.35 2dlmA10 ALA 10 HA -0.01 0.14 0.90 -0.75 4.34 4.61 2dlmA10 ALA 10 HB3 0.01 0.01 -0.19 -0.04 1.41 1.19 2dlmA10 ARG 11 H -0.02 0.19 0.20 -0.55 8.46 8.27 2dlmA10 ARG 11 HA -0.02 0.43 0.93 -0.75 4.34 4.92 2dlmA10 ARG 11 HB2 -0.03 -0.01 0.01 -0.04 1.90 1.83 2dlmA10 ARG 11 HB3 -0.05 -0.01 0.08 -0.04 1.80 1.79 2dlmA10 ARG 11 HG2 -0.06 0.05 -0.17 -0.04 1.67 1.45 2dlmA10 ARG 11 HG3 -0.03 0.01 -0.08 -0.04 1.67 1.53 2dlmA10 ARG 11 HD2 -0.07 -0.00 -0.10 -0.04 3.22 3.01 2dlmA10 ARG 11 HD3 -0.06 0.01 -0.05 -0.04 3.22 3.07 2dlmA10 LEU 12 H -0.03 0.30 0.28 -0.55 8.37 8.36 2dlmA10 LEU 12 HA 0.00 0.14 0.49 -0.75 4.35 4.22 2dlmA10 LEU 12 HB2 -0.02 -0.28 0.26 -0.04 1.64 1.57 2dlmA10 LEU 12 HB3 0.04 0.12 -0.07 -0.04 1.64 1.69 2dlmA10 LEU 12 HG -0.02 -0.01 -0.15 -0.04 1.64 1.41 2dlmA10 LEU 12 HD13 0.07 0.04 -0.13 -0.04 0.93 0.86 2dlmA10 LEU 12 HD23 -0.09 0.01 -0.19 -0.04 0.89 0.59 2dlmA10 LYS 13 H -0.08 0.58 0.43 -0.55 8.42 8.81 2dlmA10 LYS 13 HA -0.45 -0.00 0.39 -0.75 4.32 3.50 2dlmA10 LYS 13 HB2 -0.15 0.19 0.22 -0.04 1.87 2.10 2dlmA10 LYS 13 HB3 -0.94 -0.10 0.09 -0.04 1.79 0.80 2dlmA10 LYS 13 HG2 -0.19 -0.08 0.10 -0.04 1.46 1.25 2dlmA10 LYS 13 HG3 -0.08 0.16 0.16 -0.04 1.46 1.66 2dlmA10 LYS 13 HD2 -0.08 -0.08 0.01 -0.04 1.69 1.50 2dlmA10 LYS 13 HD3 -0.05 -0.05 -0.02 -0.04 1.68 1.51 2dlmA10 LYS 13 HE2 0.02 0.33 -0.19 -0.04 2.99 3.10 2dlmA10 LYS 13 HE3 0.12 -0.10 -0.10 -0.04 2.99 2.87 2dlmA10 PHE 14 H -0.01 0.17 -0.38 -0.55 8.34 7.57 2dlmA10 PHE 14 HA 0.01 0.07 0.51 -0.75 4.62 4.45 2dlmA10 PHE 14 HB2 -0.09 0.01 -0.11 -0.04 3.15 2.91 2dlmA10 PHE 14 HB3 -0.02 -0.05 0.12 -0.04 3.06 3.06 2dlmA10 PHE 14 HD2 -0.12 -0.06 -0.04 -0.04 7.28 7.02 2dlmA10 PHE 14 HE2 -0.07 -0.03 -0.02 -0.04 7.38 7.21 2dlmA10 PHE 14 HZ -0.05 -0.04 -0.01 -0.04 7.32 7.17 2dlmA10 ASP 15 H 0.20 0.11 0.14 -0.55 8.40 8.29 2dlmA10 ASP 15 HA 0.14 0.11 0.32 -0.75 4.63 4.46 2dlmA10 ASP 15 HB2 0.08 -0.22 0.20 -0.04 2.71 2.73 2dlmA10 ASP 15 HB3 0.11 0.01 0.17 -0.04 2.70 2.94 2dlmA10 PHE 16 H 0.22 0.70 0.33 -0.55 8.34 9.04 2dlmA10 PHE 16 HA 0.22 0.14 0.94 -0.75 4.62 5.16 2dlmA10 PHE 16 HB2 0.16 0.06 -0.05 -0.04 3.15 3.27 2dlmA10 PHE 16 HB3 0.01 -0.01 0.17 -0.04 3.06 3.18 2dlmA10 PHE 16 HD2 -0.17 0.05 0.04 -0.04 7.28 7.16 2dlmA10 PHE 16 HE2 -0.02 -0.03 0.02 -0.04 7.38 7.31 2dlmA10 PHE 16 HZ 0.13 -0.08 0.03 -0.04 7.32 7.35 2dlmA10 GLN 17 H -0.49 0.19 0.08 -0.55 8.47 7.70 2dlmA10 GLN 17 HA -0.23 0.16 0.89 -0.75 4.36 4.42 2dlmA10 GLN 17 HB2 -0.12 -0.01 -0.03 -0.04 2.15 1.95 2dlmA10 GLN 17 HB3 -0.20 -0.02 0.12 -0.04 2.02 1.88 2dlmA10 GLN 17 HG2 -0.08 0.02 -0.04 -0.04 2.40 2.25 2dlmA10 GLN 17 HG3 -0.06 -0.01 -0.06 -0.04 2.39 2.21 2dlmA10 GLN 17 HE21 -0.04 -0.04 -0.11 -0.04 6.97 6.74 2dlmA10 GLN 17 HE22 -0.04 0.09 -0.18 -0.04 7.69 7.52 2dlmA10 ALA 18 H -0.23 0.19 -0.03 -0.55 8.40 7.79 2dlmA10 ALA 18 HA -0.19 -0.05 0.39 -0.75 4.34 3.74 2dlmA10 ALA 18 HB3 0.12 0.09 -0.25 -0.04 1.41 1.32 2dlmA10 GLN 19 H -0.08 0.13 0.30 -0.55 8.47 8.28 2dlmA10 GLN 19 HA -0.04 0.10 0.40 -0.75 4.36 4.06 2dlmA10 GLN 19 HB2 -0.03 0.06 0.15 -0.04 2.15 2.29 2dlmA10 GLN 19 HB3 0.02 -0.08 0.13 -0.04 2.02 2.04 2dlmA10 GLN 19 HG2 -0.00 0.01 -0.10 -0.04 2.40 2.27 2dlmA10 GLN 19 HG3 -0.01 0.01 0.05 -0.04 2.39 2.40 2dlmA10 GLN 19 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 2dlmA10 GLN 19 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2dlmA10 SER 20 H 0.03 -0.04 -0.06 -0.55 8.46 7.85 2dlmA10 SER 20 HA 0.00 0.28 0.83 -0.75 4.49 4.84 2dlmA10 SER 20 HB2 0.01 -0.06 0.10 -0.04 3.95 3.96 2dlmA10 SER 20 HB3 -0.00 -0.13 0.09 -0.04 3.93 3.84 2dlmA10 PRO 21 HA 0.03 0.16 0.39 -0.51 4.44 4.51 2dlmA10 PRO 21 HB2 0.01 0.06 0.01 -0.04 2.28 2.31 2dlmA10 PRO 21 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2dlmA10 PRO 21 HG2 0.00 0.00 0.07 -0.04 2.03 2.07 2dlmA10 PRO 21 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2dlmA10 PRO 21 HD2 -0.00 0.03 0.24 -0.04 3.68 3.90 2dlmA10 PRO 21 HD3 0.00 0.22 0.21 -0.04 3.65 4.03 2dlmA10 LYS 22 H 0.01 -0.02 -0.20 -0.55 8.42 7.65 2dlmA10 LYS 22 HA 0.02 0.16 0.54 -0.75 4.32 4.29 2dlmA10 LYS 22 HB2 -0.02 -0.09 0.07 -0.04 1.87 1.79 2dlmA10 LYS 22 HB3 -0.02 -0.01 -0.03 -0.04 1.79 1.69 2dlmA10 LYS 22 HG2 -0.01 0.06 0.01 -0.04 1.46 1.49 2dlmA10 LYS 22 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 2dlmA10 LYS 22 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 2dlmA10 LYS 22 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 2dlmA10 LYS 22 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.84 2dlmA10 LYS 22 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.87 2dlmA10 GLU 23 H 0.05 -0.09 -0.26 -0.55 8.60 7.77 2dlmA10 GLU 23 HA 0.14 -0.05 0.51 -0.75 4.29 4.14 2dlmA10 GLU 23 HB2 0.16 0.10 0.04 -0.04 2.09 2.34 2dlmA10 GLU 23 HB3 0.43 0.03 0.17 -0.04 1.99 2.58 2dlmA10 GLU 23 HG2 0.23 0.16 0.10 -0.04 2.34 2.79 2dlmA10 GLU 23 HG3 0.05 -0.10 0.06 -0.04 2.34 2.31 2dlmA10 LEU 24 H 0.29 0.25 0.16 -0.55 8.37 8.53 2dlmA10 LEU 24 HA 0.14 0.28 0.84 -0.75 4.35 4.86 2dlmA10 LEU 24 HB2 0.13 -0.06 -0.19 -0.04 1.64 1.48 2dlmA10 LEU 24 HB3 0.01 0.03 -0.27 -0.04 1.64 1.37 2dlmA10 LEU 24 HG 0.14 0.14 -0.69 -0.04 1.64 1.20 2dlmA10 LEU 24 HD13 0.16 -0.03 -0.27 -0.04 0.93 0.75 2dlmA10 LEU 24 HD23 0.17 0.04 -0.28 -0.04 0.89 0.77 2dlmA10 THR 25 H 0.11 0.23 0.08 -0.55 8.28 8.14 2dlmA10 THR 25 HA 0.12 0.10 0.79 -0.75 4.39 4.66 2dlmA10 THR 25 HB 0.09 0.01 0.14 -0.04 4.32 4.52 2dlmA10 THR 25 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 2dlmA10 LEU 26 H 0.11 0.36 0.23 -0.55 8.37 8.52 2dlmA10 LEU 26 HA -0.34 0.14 0.87 -0.75 4.35 4.27 2dlmA10 LEU 26 HB2 -0.04 -0.02 -0.00 -0.04 1.64 1.53 2dlmA10 LEU 26 HB3 -0.19 0.03 -0.05 -0.04 1.64 1.39 2dlmA10 LEU 26 HG -0.24 -0.06 -0.73 -0.04 1.64 0.56 2dlmA10 LEU 26 HD13 -0.42 -0.00 -0.22 -0.04 0.93 0.25 2dlmA10 LEU 26 HD23 -0.73 0.01 -0.20 -0.04 0.89 -0.07 2dlmA10 GLN 27 H -0.02 0.15 0.07 -0.55 8.47 8.12 2dlmA10 GLN 27 HA 0.04 0.06 0.60 -0.75 4.36 4.31 2dlmA10 GLN 27 HB2 0.03 -0.00 0.04 -0.04 2.15 2.18 2dlmA10 GLN 27 HB3 0.02 0.09 -0.14 -0.04 2.02 1.96 2dlmA10 GLN 27 HG2 0.03 -0.12 0.09 -0.04 2.40 2.36 2dlmA10 GLN 27 HG3 0.03 -0.00 0.02 -0.04 2.39 2.39 2dlmA10 GLN 27 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 2dlmA10 GLN 27 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2dlmA10 LYS 28 H 0.05 0.08 0.11 -0.55 8.42 8.10 2dlmA10 LYS 28 HA 0.04 0.05 0.04 -0.75 4.32 3.70 2dlmA10 LYS 28 HB2 0.09 -0.24 0.15 -0.04 1.87 1.83 2dlmA10 LYS 28 HB3 0.04 0.01 0.16 -0.04 1.79 1.96 2dlmA10 LYS 28 HG2 -0.02 0.10 -0.39 -0.04 1.46 1.11 2dlmA10 LYS 28 HG3 -0.00 0.08 -0.08 -0.04 1.46 1.42 2dlmA10 LYS 28 HD2 0.09 -0.06 0.05 -0.04 1.69 1.73 2dlmA10 LYS 28 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2dlmA10 LYS 28 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 2dlmA10 LYS 28 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.91 2dlmA10 GLY 29 H -0.03 0.26 0.22 -0.55 8.43 8.34 2dlmA10 GLY 29 HA2 -0.05 0.03 0.34 -0.51 4.01 3.83 2dlmA10 GLY 29 HA3 -0.02 0.12 0.71 -0.51 4.01 4.30 2dlmA10 ASP 30 H -0.02 -0.02 0.25 -0.55 8.40 8.07 2dlmA10 ASP 30 HA 0.00 0.23 0.91 -0.75 4.63 5.02 2dlmA10 ASP 30 HB2 -0.02 0.07 0.03 -0.04 2.71 2.75 2dlmA10 ASP 30 HB3 0.03 0.04 0.07 -0.04 2.70 2.80 2dlmA10 ILE 31 H 0.03 0.16 0.18 -0.55 8.25 8.07 2dlmA10 ILE 31 HA 0.00 0.27 0.97 -0.75 4.18 4.67 2dlmA10 ILE 31 HB 0.03 -0.03 0.08 -0.04 1.89 1.93 2dlmA10 ILE 31 HG12 0.01 -0.07 -0.16 -0.04 1.49 1.23 2dlmA10 ILE 31 HG13 0.01 0.02 -0.05 -0.04 1.21 1.16 2dlmA10 ILE 31 HG23 0.04 -0.01 -0.02 -0.04 0.93 0.89 2dlmA10 ILE 31 HD13 0.00 0.04 -0.17 -0.04 0.88 0.71 2dlmA10 VAL 32 H 0.02 0.34 0.27 -0.55 8.24 8.31 2dlmA10 VAL 32 HA 0.06 0.18 0.80 -0.75 4.13 4.41 2dlmA10 VAL 32 HB -0.16 -0.03 -0.08 -0.04 2.12 1.81 2dlmA10 VAL 32 HG13 -0.19 0.00 -0.49 -0.04 0.97 0.26 2dlmA10 VAL 32 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.71 2dlmA10 TYR 33 H 0.17 0.25 0.14 -0.55 8.29 8.30 2dlmA10 TYR 33 HA 0.05 0.20 1.01 -0.75 4.56 5.06 2dlmA10 TYR 33 HB2 0.03 -0.01 -0.05 -0.04 3.06 2.99 2dlmA10 TYR 33 HB3 0.06 -0.06 0.15 -0.04 2.98 3.09 2dlmA10 TYR 33 HD2 -0.00 -0.06 -0.20 -0.04 7.15 6.85 2dlmA10 TYR 33 HE2 -0.11 -0.01 -0.05 -0.04 6.85 6.64 2dlmA10 ILE 34 H -0.20 0.22 0.10 -0.55 8.25 7.82 2dlmA10 ILE 34 HA 0.20 0.26 0.83 -0.75 4.18 4.72 2dlmA10 ILE 34 HB -0.07 0.02 0.14 -0.04 1.89 1.94 2dlmA10 ILE 34 HG12 0.07 0.00 -0.08 -0.04 1.49 1.45 2dlmA10 ILE 34 HG13 0.34 0.00 -0.17 -0.04 1.21 1.35 2dlmA10 ILE 34 HG23 -0.00 0.03 -0.15 -0.04 0.93 0.77 2dlmA10 ILE 34 HD13 0.05 0.00 -0.09 -0.04 0.88 0.80 2dlmA10 HIS 35 H 0.25 0.25 0.26 -0.55 8.41 8.62 2dlmA10 HIS 35 HA 0.15 0.14 0.66 -0.75 4.63 4.82 2dlmA10 HIS 35 HB2 0.17 -0.00 0.08 -0.04 3.26 3.47 2dlmA10 HIS 35 HB3 0.09 -0.06 0.06 -0.04 3.20 3.25 2dlmA10 HIS 35 HD2 0.08 -0.01 -0.02 -0.04 6.97 6.98 2dlmA10 HIS 35 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.74 2dlmA10 LYS 36 H 0.16 0.09 0.12 -0.55 8.42 8.24 2dlmA10 LYS 36 HA 0.08 0.25 0.84 -0.75 4.32 4.74 2dlmA10 LYS 36 HB2 0.03 0.02 0.10 -0.04 1.87 1.99 2dlmA10 LYS 36 HB3 0.05 0.01 -0.13 -0.04 1.79 1.68 2dlmA10 LYS 36 HG2 0.02 -0.06 -0.06 -0.04 1.46 1.32 2dlmA10 LYS 36 HG3 0.01 -0.04 -0.47 -0.04 1.46 0.92 2dlmA10 LYS 36 HD2 -0.00 0.06 -0.06 -0.04 1.69 1.65 2dlmA10 LYS 36 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.54 2dlmA10 LYS 36 HE2 -0.01 -0.05 -0.13 -0.04 2.99 2.76 2dlmA10 LYS 36 HE3 -0.01 0.09 -0.26 -0.04 2.99 2.76 2dlmA10 GLU 37 H 0.02 0.20 0.13 -0.55 8.60 8.40 2dlmA10 GLU 37 HA -0.03 0.06 0.99 -0.75 4.29 4.56 2dlmA10 GLU 37 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 2dlmA10 GLU 37 HB3 -0.01 0.13 -0.05 -0.04 1.99 2.02 2dlmA10 GLU 37 HG2 -0.01 0.03 -0.06 -0.04 2.34 2.26 2dlmA10 GLU 37 HG3 -0.02 0.05 -0.11 -0.04 2.34 2.21 2dlmA10 VAL 38 H -0.02 0.19 0.17 -0.55 8.24 8.02 2dlmA10 VAL 38 HA -0.01 0.15 0.64 -0.75 4.13 4.16 2dlmA10 VAL 38 HB 0.06 -0.09 -0.27 -0.04 2.12 1.78 2dlmA10 VAL 38 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.70 2dlmA10 VAL 38 HG23 -0.04 0.01 -0.40 -0.04 0.95 0.48 2dlmA10 ASP 39 H 0.10 0.65 0.16 -0.55 8.40 8.76 2dlmA10 ASP 39 HA 0.06 0.27 0.80 -0.75 4.63 5.00 2dlmA10 ASP 39 HB2 0.15 0.08 -0.12 -0.04 2.71 2.78 2dlmA10 ASP 39 HB3 0.37 -0.38 0.12 -0.04 2.70 2.77 2dlmA10 LYS 40 H 0.07 0.16 0.15 -0.55 8.42 8.25 2dlmA10 LYS 40 HA 0.01 0.13 0.36 -0.75 4.32 4.07 2dlmA10 LYS 40 HB2 0.04 -0.07 0.12 -0.04 1.87 1.91 2dlmA10 LYS 40 HB3 0.01 0.06 0.06 -0.04 1.79 1.88 2dlmA10 LYS 40 HG2 0.01 0.06 0.06 -0.04 1.46 1.55 2dlmA10 LYS 40 HG3 0.03 -0.04 0.11 -0.04 1.46 1.52 2dlmA10 LYS 40 HD2 0.03 -0.03 0.05 -0.04 1.69 1.70 2dlmA10 LYS 40 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 2dlmA10 LYS 40 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 2dlmA10 LYS 40 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 2dlmA10 ASN 41 H 0.06 -0.16 -0.30 -0.55 8.53 7.58 2dlmA10 ASN 41 HA -0.10 0.28 0.95 -0.75 4.76 5.14 2dlmA10 ASN 41 HB2 -0.14 -0.03 0.06 -0.04 2.88 2.73 2dlmA10 ASN 41 HB3 -0.37 -0.09 0.01 -0.04 2.79 2.30 2dlmA10 ASN 41 HD21 -0.16 -0.14 0.07 -0.04 7.03 6.76 2dlmA10 ASN 41 HD22 -0.07 0.07 0.02 -0.04 7.74 7.72 2dlmA10 TRP 42 H 0.16 -0.17 -0.02 -0.55 7.97 7.39 2dlmA10 TRP 42 HA -0.16 0.12 0.62 -0.75 4.62 4.45 2dlmA10 TRP 42 HB2 -0.08 -0.10 0.07 -0.04 3.23 3.09 2dlmA10 TRP 42 HB3 -0.13 0.12 -0.03 -0.04 3.23 3.15 2dlmA10 TRP 42 HD1 -0.03 -0.08 0.02 -0.04 7.22 7.09 2dlmA10 TRP 42 HE1 -0.00 0.04 -0.02 -0.04 10.20 10.17 2dlmA10 TRP 42 HE3 -0.15 0.06 -0.42 -0.04 7.59 7.04 2dlmA10 TRP 42 HZ2 0.03 0.02 -0.03 -0.04 7.44 7.42 2dlmA10 TRP 42 HZ3 -0.11 0.07 -0.10 -0.04 7.13 6.95 2dlmA10 TRP 42 HH2 0.06 0.02 -0.02 -0.04 7.19 7.21 2dlmA10 LEU 43 H -0.19 0.80 0.39 -0.55 8.37 8.83 2dlmA10 LEU 43 HA -0.13 -0.16 1.02 -0.75 4.35 4.33 2dlmA10 LEU 43 HB2 -0.72 0.06 -0.06 -0.04 1.64 0.88 2dlmA10 LEU 43 HB3 -0.24 0.07 0.14 -0.04 1.64 1.57 2dlmA10 LEU 43 HG -0.17 -0.02 -0.49 -0.04 1.64 0.92 2dlmA10 LEU 43 HD13 -0.08 0.01 -0.09 -0.04 0.93 0.73 2dlmA10 LEU 43 HD23 -0.06 0.06 -0.08 -0.04 0.89 0.77 2dlmA10 GLU 44 H -0.13 0.52 0.35 -0.55 8.60 8.79 2dlmA10 GLU 44 HA -0.05 0.24 1.09 -0.75 4.29 4.81 2dlmA10 GLU 44 HB2 -0.01 -0.06 -0.12 -0.04 2.09 1.85 2dlmA10 GLU 44 HB3 0.04 -0.11 0.04 -0.04 1.99 1.92 2dlmA10 GLU 44 HG2 0.09 -0.03 0.23 -0.04 2.34 2.59 2dlmA10 GLU 44 HG3 0.03 0.05 0.08 -0.04 2.34 2.45 2dlmA10 GLY 45 H 0.27 0.40 0.28 -0.55 8.43 8.84 2dlmA10 GLY 45 HA2 0.29 0.00 0.55 -0.51 4.01 4.34 2dlmA10 GLY 45 HA3 0.48 0.11 0.36 -0.51 4.01 4.46 2dlmA10 GLU 46 H 0.21 0.27 0.25 -0.55 8.60 8.78 2dlmA10 GLU 46 HA 0.13 0.29 1.06 -0.75 4.29 5.02 2dlmA10 GLU 46 HB2 0.11 -0.01 -0.05 -0.04 2.09 2.09 2dlmA10 GLU 46 HB3 0.11 -0.05 0.10 -0.04 1.99 2.11 2dlmA10 GLU 46 HG2 0.06 -0.12 -0.41 -0.04 2.34 1.83 2dlmA10 GLU 46 HG3 0.06 0.20 -0.40 -0.04 2.34 2.16 2dlmA10 HIS 47 H 0.15 0.87 0.15 -0.55 8.41 9.04 2dlmA10 HIS 47 HA 0.04 0.11 0.95 -0.75 4.63 4.97 2dlmA10 HIS 47 HB2 -0.06 0.01 -0.14 -0.04 3.26 3.03 2dlmA10 HIS 47 HB3 0.01 0.01 -0.02 -0.04 3.20 3.16 2dlmA10 HIS 47 HD2 0.07 -0.08 0.01 -0.04 6.97 6.93 2dlmA10 HIS 47 HE1 -0.03 -0.09 0.04 -0.04 7.75 7.63 2dlmA10 HIS 48 H -0.10 0.19 0.12 -0.55 8.41 8.07 2dlmA10 HIS 48 HA -0.18 0.04 0.36 -0.75 4.63 4.10 2dlmA10 HIS 48 HB2 -0.75 -0.02 -0.11 -0.04 3.26 2.34 2dlmA10 HIS 48 HB3 -0.28 0.15 0.28 -0.04 3.20 3.31 2dlmA10 HIS 48 HD2 -0.10 -0.01 0.06 -0.04 6.97 6.87 2dlmA10 HIS 48 HE1 -0.02 -0.00 0.04 -0.04 7.75 7.72 2dlmA10 GLY 49 H -0.01 0.06 -0.23 -0.55 8.43 7.70 2dlmA10 GLY 49 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.76 2dlmA10 GLY 49 HA3 -0.09 0.14 0.52 -0.51 4.01 4.06 2dlmA10 ARG 50 H -0.02 0.36 -0.90 -0.55 8.46 7.35 2dlmA10 ARG 50 HA 0.02 0.03 0.52 -0.75 4.34 4.16 2dlmA10 ARG 50 HB2 0.03 -0.01 0.14 -0.04 1.90 2.02 2dlmA10 ARG 50 HB3 0.12 0.12 0.13 -0.04 1.80 2.12 2dlmA10 ARG 50 HG2 0.10 -0.04 0.06 -0.04 1.67 1.75 2dlmA10 ARG 50 HG3 0.08 0.18 0.10 -0.04 1.67 1.99 2dlmA10 ARG 50 HD2 0.05 0.10 0.12 -0.04 3.22 3.44 2dlmA10 ARG 50 HD3 0.03 -0.07 0.13 -0.04 3.22 3.26 2dlmA10 LEU 51 H 0.05 0.15 0.25 -0.55 8.37 8.28 2dlmA10 LEU 51 HA 0.11 0.18 1.05 -0.75 4.35 4.93 2dlmA10 LEU 51 HB2 0.04 -0.02 0.12 -0.04 1.64 1.74 2dlmA10 LEU 51 HB3 0.06 0.01 0.10 -0.04 1.64 1.77 2dlmA10 LEU 51 HG 0.06 0.03 -0.19 -0.04 1.64 1.50 2dlmA10 LEU 51 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 2dlmA10 LEU 51 HD23 0.09 0.02 -0.06 -0.04 0.89 0.90 2dlmA10 GLY 52 H 0.13 0.26 0.27 -0.55 8.43 8.54 2dlmA10 GLY 52 HA2 0.07 0.05 0.41 -0.51 4.01 4.02 2dlmA10 GLY 52 HA3 0.12 0.22 0.48 -0.51 4.01 4.32 2dlmA10 ILE 53 H 0.14 0.21 0.15 -0.55 8.25 8.20 2dlmA10 ILE 53 HA 0.10 0.25 0.99 -0.75 4.18 4.75 2dlmA10 ILE 53 HB 0.01 -0.02 -0.01 -0.04 1.89 1.83 2dlmA10 ILE 53 HG12 -0.04 0.02 -0.20 -0.04 1.49 1.24 2dlmA10 ILE 53 HG13 -0.01 -0.05 -0.02 -0.04 1.21 1.09 2dlmA10 ILE 53 HG23 -0.04 0.00 -0.23 -0.04 0.93 0.62 2dlmA10 ILE 53 HD13 -0.40 -0.01 -0.10 -0.04 0.88 0.33 2dlmA10 PHE 54 H -0.24 0.65 0.31 -0.55 8.34 8.50 2dlmA10 PHE 54 HA -0.07 0.11 0.77 -0.75 4.62 4.68 2dlmA10 PHE 54 HB2 -0.43 0.08 0.00 -0.04 3.15 2.76 2dlmA10 PHE 54 HB3 -0.25 0.02 -0.17 -0.04 3.06 2.62 2dlmA10 PHE 54 HD2 -0.06 0.06 -0.33 -0.04 7.28 6.91 2dlmA10 PHE 54 HE2 0.01 -0.02 -0.36 -0.04 7.38 6.97 2dlmA10 PHE 54 HZ 0.02 0.03 -0.41 -0.04 7.32 6.93 2dlmA10 PRO 55 HA -0.80 0.02 0.43 -0.51 4.44 3.58 2dlmA10 PRO 55 HB2 -0.27 -0.10 -0.04 -0.04 2.28 1.83 2dlmA10 PRO 55 HB3 -1.10 0.03 0.07 -0.04 2.02 0.97 2dlmA10 PRO 55 HG2 -0.95 0.03 0.02 -0.04 2.03 1.10 2dlmA10 PRO 55 HG3 -1.16 0.07 0.05 -0.04 2.03 0.95 2dlmA10 PRO 55 HD2 -0.86 0.15 0.20 -0.04 3.68 3.14 2dlmA10 PRO 55 HD3 -0.49 0.13 0.16 -0.04 3.65 3.41 2dlmA10 ALA 56 H -0.31 0.31 0.25 -0.55 8.40 8.11 2dlmA10 ALA 56 HA -0.05 0.12 0.56 -0.75 4.34 4.22 2dlmA10 ALA 56 HB3 -0.09 -0.01 0.14 -0.04 1.41 1.41 2dlmA10 ASN 57 H -0.09 0.03 0.10 -0.55 8.53 8.02 2dlmA10 ASN 57 HA -0.01 0.11 0.32 -0.75 4.76 4.43 2dlmA10 ASN 57 HB2 -0.04 0.01 0.10 -0.04 2.88 2.92 2dlmA10 ASN 57 HB3 -0.01 -0.12 0.08 -0.04 2.79 2.70 2dlmA10 ASN 57 HD21 -0.04 -0.10 -0.19 -0.04 7.03 6.66 2dlmA10 ASN 57 HD22 -0.10 0.02 -0.19 -0.04 7.74 7.42 2dlmA10 TYR 58 H 0.25 -0.05 -0.44 -0.55 8.29 7.50 2dlmA10 TYR 58 HA 0.09 -0.02 0.24 -0.75 4.56 4.12 2dlmA10 TYR 58 HB2 -0.06 0.12 -0.13 -0.04 3.06 2.96 2dlmA10 TYR 58 HB3 0.01 0.00 -0.11 -0.04 2.98 2.83 2dlmA10 TYR 58 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.03 2dlmA10 TYR 58 HE2 0.20 0.03 -0.03 -0.04 6.85 7.00 2dlmA10 VAL 59 H 0.11 0.53 -0.54 -0.55 8.24 7.79 2dlmA10 VAL 59 HA 0.02 0.12 1.04 -0.75 4.13 4.55 2dlmA10 VAL 59 HB 0.03 -0.07 -0.18 -0.04 2.12 1.86 2dlmA10 VAL 59 HG13 0.06 -0.02 -0.36 -0.04 0.97 0.61 2dlmA10 VAL 59 HG23 0.12 0.04 -0.08 -0.04 0.95 0.99 2dlmA10 GLU 60 H -0.01 0.26 0.21 -0.55 8.60 8.50 2dlmA10 GLU 60 HA -0.00 0.12 0.74 -0.75 4.29 4.39 2dlmA10 GLU 60 HB2 -0.01 0.12 -0.20 -0.04 2.09 1.96 2dlmA10 GLU 60 HB3 -0.02 -0.03 -0.04 -0.04 1.99 1.85 2dlmA10 GLU 60 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.18 2dlmA10 GLU 60 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.27 2dlmA10 VAL 61 H -0.01 0.13 0.08 -0.55 8.24 7.88 2dlmA10 VAL 61 HA -0.02 0.05 0.43 -0.75 4.13 3.85 2dlmA10 VAL 61 HB -0.01 -0.05 0.14 -0.04 2.12 2.16 2dlmA10 VAL 61 HG13 -0.02 0.05 -0.08 -0.04 0.97 0.89 2dlmA10 VAL 61 HG23 -0.02 0.00 0.02 -0.04 0.95 0.91 2dlmA10 LEU 62 H -0.02 0.10 0.36 -0.55 8.37 8.26 2dlmA10 LEU 62 HA -0.02 0.02 0.41 -0.75 4.35 4.01 2dlmA10 LEU 62 HB2 -0.02 0.02 0.18 -0.04 1.64 1.78 2dlmA10 LEU 62 HB3 -0.02 0.02 0.04 -0.04 1.64 1.64 2dlmA10 LEU 62 HG -0.03 -0.00 0.21 -0.04 1.64 1.78 2dlmA10 LEU 62 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2dlmA10 LEU 62 HD23 -0.04 0.01 0.07 -0.04 0.89 0.89 2dlmA10 SER 63 H -0.02 0.22 0.24 -0.55 8.46 8.35 2dlmA10 SER 63 HA -0.01 0.11 0.47 -0.75 4.49 4.30 2dlmA10 SER 63 HB2 -0.01 -0.10 0.06 -0.04 3.95 3.86 2dlmA10 SER 63 HB3 -0.01 0.18 -0.16 -0.04 3.93 3.90 2dlmA10 GLY 64 H -0.01 0.16 0.00 -0.55 8.43 8.04 2dlmA10 GLY 64 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.82 2dlmA10 GLY 64 HA3 -0.01 0.26 0.97 -0.51 4.01 4.72 2dlmA10 PRO 65 HA -0.01 0.00 0.43 -0.51 4.44 4.36 2dlmA10 PRO 65 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 2dlmA10 PRO 65 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2dlmA10 PRO 65 HG2 -0.01 0.07 0.04 -0.04 2.03 2.09 2dlmA10 PRO 65 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2dlmA10 PRO 65 HD2 -0.01 0.22 -0.22 -0.04 3.68 3.62 2dlmA10 PRO 65 HD3 -0.01 0.12 0.15 -0.04 3.65 3.87 2dlmA10 SER 66 H -0.00 0.27 0.32 -0.55 8.46 8.50 2dlmA10 SER 66 HA -0.00 0.16 0.44 -0.75 4.49 4.33 2dlmA10 SER 66 HB2 -0.00 0.05 0.11 -0.04 3.95 4.07 2dlmA10 SER 66 HB3 -0.00 -0.09 0.14 -0.04 3.93 3.94 2dlmA10 SER 67 H -0.00 0.05 0.05 -0.55 8.46 8.01 2dlmA10 SER 67 HA -0.00 0.07 0.31 -0.75 4.49 4.12 2dlmA10 SER 67 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 2dlmA10 SER 67 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.85 2dlmA10 GLY 68 H -0.00 -0.03 -0.49 -0.55 8.43 7.36 2dlmA10 GLY 68 HA2 -0.00 0.00 0.08 -0.51 4.01 3.58 2dlmA10 GLY 68 HA3 -0.00 0.03 0.06 -0.51 4.01 3.59