============================================================================= 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 -6.894 8.861 0.917 -99.200 -91.000 PHE 16 1.000 4.601 8.527 -0.956 -99.200 -91.000 TYR 33 0.840 2.561 -8.760 -6.465 -99.200 -91.000 HIS 35 0.900 12.223 -9.200 -3.553 -99.200 -91.000 TRP 42 1.040 9.980 5.444 5.876 -99.200 -91.000 TRP6 42 1.020 9.008 6.775 4.189 -99.200 -91.000 HIS 47 0.900 3.241 -0.371 -11.301 -99.200 -91.000 HIS 48 0.900 5.415 -3.834 -16.917 -99.200 -91.000 PHE 54 1.000 5.605 0.541 -1.518 -99.200 -91.000 TYR 58 0.840 1.178 7.635 2.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlmA6 GLY 1 HA2 -0.01 -0.04 0.14 -0.51 4.01 3.59 2dlmA6 GLY 1 HA3 -0.01 -0.10 0.21 -0.51 4.01 3.61 2dlmA6 SER 2 H -0.01 0.13 0.10 -0.55 8.46 8.13 2dlmA6 SER 2 HA -0.03 0.24 0.97 -0.75 4.49 4.91 2dlmA6 SER 2 HB2 -0.03 0.05 0.03 -0.04 3.95 3.95 2dlmA6 SER 2 HB3 -0.02 -0.00 -0.08 -0.04 3.93 3.78 2dlmA6 SER 3 H -0.05 0.28 0.18 -0.55 8.46 8.33 2dlmA6 SER 3 HA -0.01 0.12 0.94 -0.75 4.49 4.78 2dlmA6 SER 3 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 2dlmA6 SER 3 HB3 0.01 0.10 0.12 -0.04 3.93 4.12 2dlmA6 GLY 4 H 0.00 0.08 0.11 -0.55 8.43 8.08 2dlmA6 GLY 4 HA2 -0.01 0.11 0.43 -0.51 4.01 4.03 2dlmA6 GLY 4 HA3 0.00 -0.08 0.40 -0.51 4.01 3.83 2dlmA6 SER 5 H 0.01 0.06 0.13 -0.55 8.46 8.11 2dlmA6 SER 5 HA 0.02 0.07 0.35 -0.75 4.49 4.18 2dlmA6 SER 5 HB2 0.01 -0.07 0.18 -0.04 3.95 4.02 2dlmA6 SER 5 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.90 2dlmA6 SER 6 H 0.03 -0.01 -0.11 -0.55 8.46 7.82 2dlmA6 SER 6 HA 0.16 0.10 0.64 -0.75 4.49 4.63 2dlmA6 SER 6 HB2 0.12 0.02 -0.01 -0.04 3.95 4.03 2dlmA6 SER 6 HB3 0.05 -0.04 0.02 -0.04 3.93 3.92 2dlmA6 GLY 7 H 0.31 0.07 0.02 -0.55 8.43 8.28 2dlmA6 GLY 7 HA2 0.05 0.16 0.81 -0.51 4.01 4.52 2dlmA6 GLY 7 HA3 0.08 0.08 0.32 -0.51 4.01 3.98 2dlmA6 LYS 8 H -0.05 0.26 0.24 -0.55 8.42 8.31 2dlmA6 LYS 8 HA -0.08 0.13 0.76 -0.75 4.32 4.38 2dlmA6 LYS 8 HB2 -0.05 0.01 -0.00 -0.04 1.87 1.79 2dlmA6 LYS 8 HB3 -0.06 -0.01 0.09 -0.04 1.79 1.76 2dlmA6 LYS 8 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.42 2dlmA6 LYS 8 HG3 -0.02 0.11 -0.60 -0.04 1.46 0.91 2dlmA6 LYS 8 HD2 -0.01 0.03 -0.10 -0.04 1.69 1.56 2dlmA6 LYS 8 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 2dlmA6 LYS 8 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2dlmA6 LYS 8 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2dlmA6 ALA 9 H -0.13 0.15 0.22 -0.55 8.40 8.09 2dlmA6 ALA 9 HA -0.35 0.37 1.06 -0.75 4.34 4.68 2dlmA6 ALA 9 HB3 -0.18 -0.01 0.02 -0.04 1.41 1.20 2dlmA6 ALA 10 H -0.12 0.22 0.27 -0.55 8.40 8.22 2dlmA6 ALA 10 HA -0.06 0.07 0.78 -0.75 4.34 4.38 2dlmA6 ALA 10 HB3 -0.02 0.02 -0.32 -0.04 1.41 1.05 2dlmA6 ARG 11 H -0.05 0.21 0.19 -0.55 8.46 8.25 2dlmA6 ARG 11 HA -0.07 0.30 0.72 -0.75 4.34 4.53 2dlmA6 ARG 11 HB2 -0.06 -0.02 -0.00 -0.04 1.90 1.78 2dlmA6 ARG 11 HB3 -0.07 0.05 0.04 -0.04 1.80 1.79 2dlmA6 ARG 11 HG2 -0.08 0.05 -0.03 -0.04 1.67 1.57 2dlmA6 ARG 11 HG3 -0.06 -0.08 0.00 -0.04 1.67 1.48 2dlmA6 ARG 11 HD2 -0.07 0.00 -0.02 -0.04 3.22 3.08 2dlmA6 ARG 11 HD3 -0.06 0.00 -0.04 -0.04 3.22 3.08 2dlmA6 LEU 12 H -0.06 -0.05 0.28 -0.55 8.37 7.99 2dlmA6 LEU 12 HA 0.01 0.15 0.52 -0.75 4.35 4.28 2dlmA6 LEU 12 HB2 -0.02 -0.08 0.31 -0.04 1.64 1.80 2dlmA6 LEU 12 HB3 0.07 0.16 -0.09 -0.04 1.64 1.73 2dlmA6 LEU 12 HG -0.00 -0.09 -0.04 -0.04 1.64 1.47 2dlmA6 LEU 12 HD13 0.07 0.00 -0.12 -0.04 0.93 0.84 2dlmA6 LEU 12 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.62 2dlmA6 LYS 13 H -0.01 0.81 0.40 -0.55 8.42 9.06 2dlmA6 LYS 13 HA -0.30 -0.02 0.37 -0.75 4.32 3.61 2dlmA6 LYS 13 HB2 -0.01 0.05 0.27 -0.04 1.87 2.14 2dlmA6 LYS 13 HB3 -0.05 -0.10 0.04 -0.04 1.79 1.64 2dlmA6 LYS 13 HG2 -0.08 -0.03 0.19 -0.04 1.46 1.50 2dlmA6 LYS 13 HG3 -0.04 0.11 0.08 -0.04 1.46 1.57 2dlmA6 LYS 13 HD2 -0.18 -0.03 0.09 -0.04 1.69 1.52 2dlmA6 LYS 13 HD3 -0.06 -0.04 0.04 -0.04 1.68 1.58 2dlmA6 LYS 13 HE2 0.13 -0.01 0.00 -0.04 2.99 3.07 2dlmA6 LYS 13 HE3 0.06 -0.02 0.02 -0.04 2.99 3.01 2dlmA6 PHE 14 H 0.11 0.13 -0.47 -0.55 8.34 7.55 2dlmA6 PHE 14 HA 0.03 0.10 0.46 -0.75 4.62 4.46 2dlmA6 PHE 14 HB2 -0.01 -0.02 -0.19 -0.04 3.15 2.89 2dlmA6 PHE 14 HB3 0.04 -0.07 0.09 -0.04 3.06 3.08 2dlmA6 PHE 14 HD2 -0.06 -0.10 -0.11 -0.04 7.28 6.97 2dlmA6 PHE 14 HE2 -0.04 -0.05 0.00 -0.04 7.38 7.25 2dlmA6 PHE 14 HZ -0.03 -0.03 0.01 -0.04 7.32 7.23 2dlmA6 ASP 15 H 0.27 0.15 0.10 -0.55 8.40 8.37 2dlmA6 ASP 15 HA 0.16 -0.04 0.39 -0.75 4.63 4.39 2dlmA6 ASP 15 HB2 0.10 0.10 -0.01 -0.04 2.71 2.86 2dlmA6 ASP 15 HB3 0.10 -0.09 0.16 -0.04 2.70 2.83 2dlmA6 PHE 16 H 0.26 0.29 0.02 -0.55 8.34 8.35 2dlmA6 PHE 16 HA 0.19 0.11 0.83 -0.75 4.62 5.00 2dlmA6 PHE 16 HB2 0.08 0.02 -0.04 -0.04 3.15 3.16 2dlmA6 PHE 16 HB3 0.01 -0.05 0.16 -0.04 3.06 3.14 2dlmA6 PHE 16 HD2 -0.07 0.05 0.03 -0.04 7.28 7.24 2dlmA6 PHE 16 HE2 0.01 0.01 0.05 -0.04 7.38 7.41 2dlmA6 PHE 16 HZ 0.19 -0.07 0.00 -0.04 7.32 7.40 2dlmA6 GLN 17 H -0.13 0.19 0.10 -0.55 8.47 8.08 2dlmA6 GLN 17 HA -0.16 0.13 0.72 -0.75 4.36 4.30 2dlmA6 GLN 17 HB2 -0.09 -0.02 0.13 -0.04 2.15 2.13 2dlmA6 GLN 17 HB3 -0.10 0.03 -0.09 -0.04 2.02 1.83 2dlmA6 GLN 17 HG2 -0.02 0.01 -0.04 -0.04 2.40 2.30 2dlmA6 GLN 17 HG3 -0.03 0.05 -0.10 -0.04 2.39 2.27 2dlmA6 GLN 17 HE21 0.03 0.02 -0.13 -0.04 6.97 6.85 2dlmA6 GLN 17 HE22 0.06 -0.01 -0.08 -0.04 7.69 7.62 2dlmA6 ALA 18 H -0.21 0.20 0.11 -0.55 8.40 7.96 2dlmA6 ALA 18 HA -0.34 0.03 0.73 -0.75 4.34 4.01 2dlmA6 ALA 18 HB3 -0.07 0.08 -0.19 -0.04 1.41 1.19 2dlmA6 GLN 19 H -0.10 0.13 0.17 -0.55 8.47 8.12 2dlmA6 GLN 19 HA -0.05 0.14 0.50 -0.75 4.36 4.20 2dlmA6 GLN 19 HB2 -0.03 0.03 0.06 -0.04 2.15 2.16 2dlmA6 GLN 19 HB3 -0.02 -0.06 0.11 -0.04 2.02 2.01 2dlmA6 GLN 19 HG2 -0.02 -0.00 -0.21 -0.04 2.40 2.13 2dlmA6 GLN 19 HG3 -0.02 0.02 0.05 -0.04 2.39 2.40 2dlmA6 GLN 19 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 2dlmA6 GLN 19 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 2dlmA6 SER 20 H -0.03 -0.04 -0.02 -0.55 8.46 7.82 2dlmA6 SER 20 HA -0.02 0.24 0.75 -0.75 4.49 4.71 2dlmA6 SER 20 HB2 -0.03 0.05 0.12 -0.04 3.95 4.05 2dlmA6 SER 20 HB3 -0.03 -0.00 0.08 -0.04 3.93 3.93 2dlmA6 PRO 21 HA -0.00 0.17 0.42 -0.51 4.44 4.51 2dlmA6 PRO 21 HB2 -0.01 0.06 0.00 -0.04 2.28 2.29 2dlmA6 PRO 21 HB3 -0.01 0.05 0.11 -0.04 2.02 2.14 2dlmA6 PRO 21 HG2 -0.01 -0.03 0.13 -0.04 2.03 2.07 2dlmA6 PRO 21 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 2dlmA6 PRO 21 HD2 -0.02 0.02 0.25 -0.04 3.68 3.90 2dlmA6 PRO 21 HD3 -0.02 0.23 0.23 -0.04 3.65 4.05 2dlmA6 LYS 22 H -0.02 0.04 -0.05 -0.55 8.42 7.84 2dlmA6 LYS 22 HA 0.00 0.11 0.44 -0.75 4.32 4.12 2dlmA6 LYS 22 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.89 2dlmA6 LYS 22 HB3 -0.05 -0.03 -0.03 -0.04 1.79 1.64 2dlmA6 LYS 22 HG2 -0.02 0.03 0.05 -0.04 1.46 1.49 2dlmA6 LYS 22 HG3 -0.04 -0.02 0.00 -0.04 1.46 1.36 2dlmA6 LYS 22 HD2 -0.04 -0.05 -0.16 -0.04 1.69 1.41 2dlmA6 LYS 22 HD3 0.00 0.05 0.11 -0.04 1.68 1.80 2dlmA6 LYS 22 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2dlmA6 LYS 22 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 2dlmA6 GLU 23 H 0.00 -0.08 -0.46 -0.55 8.60 7.52 2dlmA6 GLU 23 HA 0.09 -0.02 0.47 -0.75 4.29 4.08 2dlmA6 GLU 23 HB2 0.02 0.10 0.01 -0.04 2.09 2.17 2dlmA6 GLU 23 HB3 0.14 0.09 0.03 -0.04 1.99 2.21 2dlmA6 GLU 23 HG2 0.15 0.08 0.05 -0.04 2.34 2.57 2dlmA6 GLU 23 HG3 -0.02 -0.08 0.01 -0.04 2.34 2.20 2dlmA6 LEU 24 H 0.30 0.50 0.27 -0.55 8.37 8.90 2dlmA6 LEU 24 HA 0.13 0.24 0.76 -0.75 4.35 4.72 2dlmA6 LEU 24 HB2 0.29 -0.15 -0.45 -0.04 1.64 1.30 2dlmA6 LEU 24 HB3 0.28 -0.01 -0.27 -0.04 1.64 1.59 2dlmA6 LEU 24 HG 0.15 -0.08 -0.50 -0.04 1.64 1.17 2dlmA6 LEU 24 HD13 0.16 0.05 -0.18 -0.04 0.93 0.92 2dlmA6 LEU 24 HD23 0.10 -0.02 -0.39 -0.04 0.89 0.53 2dlmA6 THR 25 H 0.08 0.18 0.05 -0.55 8.28 8.05 2dlmA6 THR 25 HA 0.04 0.15 0.80 -0.75 4.39 4.62 2dlmA6 THR 25 HB 0.04 -0.03 0.16 -0.04 4.32 4.45 2dlmA6 THR 25 HG23 0.01 0.02 -0.02 -0.04 1.22 1.18 2dlmA6 LEU 26 H 0.16 0.44 0.29 -0.55 8.37 8.70 2dlmA6 LEU 26 HA 0.03 0.17 0.88 -0.75 4.35 4.68 2dlmA6 LEU 26 HB2 0.12 -0.02 -0.00 -0.04 1.64 1.69 2dlmA6 LEU 26 HB3 -0.04 -0.00 0.06 -0.04 1.64 1.61 2dlmA6 LEU 26 HG 0.06 -0.06 -0.66 -0.04 1.64 0.94 2dlmA6 LEU 26 HD13 -0.25 0.00 -0.16 -0.04 0.93 0.47 2dlmA6 LEU 26 HD23 -0.20 0.01 -0.20 -0.04 0.89 0.46 2dlmA6 GLN 27 H 0.01 0.20 0.11 -0.55 8.47 8.24 2dlmA6 GLN 27 HA 0.08 0.08 0.87 -0.75 4.36 4.64 2dlmA6 GLN 27 HB2 0.04 -0.01 0.03 -0.04 2.15 2.17 2dlmA6 GLN 27 HB3 0.04 0.05 -0.16 -0.04 2.02 1.90 2dlmA6 GLN 27 HG2 -0.00 -0.10 -0.09 -0.04 2.40 2.17 2dlmA6 GLN 27 HG3 0.01 0.15 -0.36 -0.04 2.39 2.15 2dlmA6 GLN 27 HE21 0.01 0.07 -0.10 -0.04 6.97 6.90 2dlmA6 GLN 27 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.62 2dlmA6 LYS 28 H 0.06 0.09 0.02 -0.55 8.42 8.03 2dlmA6 LYS 28 HA -0.00 0.18 0.26 -0.75 4.32 4.01 2dlmA6 LYS 28 HB2 0.06 -0.14 0.03 -0.04 1.87 1.79 2dlmA6 LYS 28 HB3 0.03 -0.02 0.14 -0.04 1.79 1.90 2dlmA6 LYS 28 HG2 -0.02 -0.03 -0.02 -0.04 1.46 1.35 2dlmA6 LYS 28 HG3 -0.05 0.03 -0.37 -0.04 1.46 1.02 2dlmA6 LYS 28 HD2 -0.19 0.24 -0.13 -0.04 1.69 1.57 2dlmA6 LYS 28 HD3 -0.23 -0.04 -0.01 -0.04 1.68 1.36 2dlmA6 LYS 28 HE2 -0.14 -0.07 -0.07 -0.04 2.99 2.67 2dlmA6 LYS 28 HE3 -0.35 0.09 0.00 -0.04 2.99 2.69 2dlmA6 GLY 29 H -0.05 0.22 0.30 -0.55 8.43 8.34 2dlmA6 GLY 29 HA2 -0.06 -0.02 0.33 -0.51 4.01 3.75 2dlmA6 GLY 29 HA3 -0.04 0.17 0.75 -0.51 4.01 4.38 2dlmA6 ASP 30 H -0.06 -0.06 0.27 -0.55 8.40 8.00 2dlmA6 ASP 30 HA -0.09 0.17 0.93 -0.75 4.63 4.87 2dlmA6 ASP 30 HB2 -0.09 0.09 0.11 -0.04 2.71 2.79 2dlmA6 ASP 30 HB3 -0.21 0.07 -0.04 -0.04 2.70 2.48 2dlmA6 ILE 31 H -0.11 0.14 0.15 -0.55 8.25 7.88 2dlmA6 ILE 31 HA -0.09 0.34 0.79 -0.75 4.18 4.46 2dlmA6 ILE 31 HB -0.00 -0.01 0.07 -0.04 1.89 1.91 2dlmA6 ILE 31 HG12 -0.04 -0.04 -0.10 -0.04 1.49 1.26 2dlmA6 ILE 31 HG13 -0.02 0.03 -0.04 -0.04 1.21 1.14 2dlmA6 ILE 31 HG23 -0.06 -0.04 -0.00 -0.04 0.93 0.79 2dlmA6 ILE 31 HD13 -0.06 0.01 -0.22 -0.04 0.88 0.57 2dlmA6 VAL 32 H -0.10 0.20 0.31 -0.55 8.24 8.10 2dlmA6 VAL 32 HA 0.09 0.12 0.70 -0.75 4.13 4.29 2dlmA6 VAL 32 HB -0.05 -0.01 -0.11 -0.04 2.12 1.91 2dlmA6 VAL 32 HG13 -0.29 0.08 -0.34 -0.04 0.97 0.37 2dlmA6 VAL 32 HG23 -0.15 -0.00 -0.15 -0.04 0.95 0.61 2dlmA6 TYR 33 H 0.30 0.22 0.13 -0.55 8.29 8.38 2dlmA6 TYR 33 HA 0.08 0.27 1.08 -0.75 4.56 5.24 2dlmA6 TYR 33 HB2 0.10 0.01 0.20 -0.04 3.06 3.33 2dlmA6 TYR 33 HB3 0.09 0.09 0.01 -0.04 2.98 3.13 2dlmA6 TYR 33 HD2 0.05 -0.01 -0.05 -0.04 7.15 7.09 2dlmA6 TYR 33 HE2 0.02 -0.11 -0.06 -0.04 6.85 6.66 2dlmA6 ILE 34 H 0.10 0.20 0.17 -0.55 8.25 8.17 2dlmA6 ILE 34 HA 0.20 0.31 0.84 -0.75 4.18 4.78 2dlmA6 ILE 34 HB 0.06 -0.02 0.15 -0.04 1.89 2.04 2dlmA6 ILE 34 HG12 0.15 -0.07 -0.06 -0.04 1.49 1.47 2dlmA6 ILE 34 HG13 0.07 -0.00 -0.03 -0.04 1.21 1.20 2dlmA6 ILE 34 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 2dlmA6 ILE 34 HD13 0.19 0.07 -0.08 -0.04 0.88 1.02 2dlmA6 HIS 35 H 0.22 0.19 0.23 -0.55 8.41 8.50 2dlmA6 HIS 35 HA 0.07 0.20 0.69 -0.75 4.63 4.84 2dlmA6 HIS 35 HB2 0.09 -0.01 0.10 -0.04 3.26 3.40 2dlmA6 HIS 35 HB3 0.06 -0.08 0.07 -0.04 3.20 3.21 2dlmA6 HIS 35 HD2 0.05 0.02 -0.00 -0.04 6.97 6.99 2dlmA6 HIS 35 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.67 2dlmA6 LYS 36 H 0.14 0.05 0.13 -0.55 8.42 8.20 2dlmA6 LYS 36 HA 0.04 0.29 0.80 -0.75 4.32 4.69 2dlmA6 LYS 36 HB2 0.06 0.02 0.06 -0.04 1.87 1.97 2dlmA6 LYS 36 HB3 0.15 0.05 -0.15 -0.04 1.79 1.80 2dlmA6 LYS 36 HG2 0.08 0.02 -0.10 -0.04 1.46 1.42 2dlmA6 LYS 36 HG3 0.09 -0.13 -0.05 -0.04 1.46 1.33 2dlmA6 LYS 36 HD2 0.03 -0.08 -0.32 -0.04 1.69 1.27 2dlmA6 LYS 36 HD3 0.03 0.04 -0.87 -0.04 1.68 0.84 2dlmA6 LYS 36 HE2 0.02 0.12 -0.23 -0.04 2.99 2.86 2dlmA6 LYS 36 HE3 0.04 0.02 -0.11 -0.04 2.99 2.89 2dlmA6 GLU 37 H 0.02 0.22 0.10 -0.55 8.60 8.39 2dlmA6 GLU 37 HA -0.01 0.05 0.99 -0.75 4.29 4.56 2dlmA6 GLU 37 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 2dlmA6 GLU 37 HB3 0.01 0.10 -0.10 -0.04 1.99 1.96 2dlmA6 GLU 37 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.29 2dlmA6 GLU 37 HG3 -0.01 -0.02 -0.21 -0.04 2.34 2.05 2dlmA6 VAL 38 H 0.00 0.07 0.08 -0.55 8.24 7.85 2dlmA6 VAL 38 HA 0.02 0.06 0.39 -0.75 4.13 3.84 2dlmA6 VAL 38 HB 0.09 -0.09 -0.23 -0.04 2.12 1.85 2dlmA6 VAL 38 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 2dlmA6 VAL 38 HG23 -0.01 0.04 -0.33 -0.04 0.95 0.61 2dlmA6 ASP 39 H 0.14 0.53 0.11 -0.55 8.40 8.63 2dlmA6 ASP 39 HA 0.07 0.28 0.87 -0.75 4.63 5.10 2dlmA6 ASP 39 HB2 0.18 0.05 -0.05 -0.04 2.71 2.85 2dlmA6 ASP 39 HB3 0.41 -0.37 0.11 -0.04 2.70 2.81 2dlmA6 LYS 40 H 0.09 0.14 0.15 -0.55 8.42 8.25 2dlmA6 LYS 40 HA 0.02 0.14 0.36 -0.75 4.32 4.09 2dlmA6 LYS 40 HB2 0.05 -0.08 0.15 -0.04 1.87 1.95 2dlmA6 LYS 40 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 2dlmA6 LYS 40 HG2 0.02 0.02 0.05 -0.04 1.46 1.50 2dlmA6 LYS 40 HG3 0.02 0.06 0.06 -0.04 1.46 1.56 2dlmA6 LYS 40 HD2 0.04 -0.07 0.11 -0.04 1.69 1.73 2dlmA6 LYS 40 HD3 0.04 -0.01 0.07 -0.04 1.68 1.74 2dlmA6 LYS 40 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2dlmA6 LYS 40 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 2dlmA6 ASN 41 H 0.07 -0.11 -0.21 -0.55 8.53 7.73 2dlmA6 ASN 41 HA -0.10 0.27 0.91 -0.75 4.76 5.08 2dlmA6 ASN 41 HB2 -0.15 -0.04 0.05 -0.04 2.88 2.71 2dlmA6 ASN 41 HB3 -0.37 -0.07 0.01 -0.04 2.79 2.32 2dlmA6 ASN 41 HD21 -0.03 -0.17 -0.42 -0.04 7.03 6.38 2dlmA6 ASN 41 HD22 -0.04 0.05 -0.09 -0.04 7.74 7.62 2dlmA6 TRP 42 H 0.18 -0.18 -0.10 -0.55 7.97 7.33 2dlmA6 TRP 42 HA -0.11 0.08 0.65 -0.75 4.62 4.49 2dlmA6 TRP 42 HB2 -0.05 -0.11 0.10 -0.04 3.23 3.14 2dlmA6 TRP 42 HB3 -0.08 0.13 -0.01 -0.04 3.23 3.22 2dlmA6 TRP 42 HD1 -0.01 -0.09 0.02 -0.04 7.22 7.10 2dlmA6 TRP 42 HE1 0.01 0.03 -0.02 -0.04 10.20 10.18 2dlmA6 TRP 42 HE3 -0.08 0.05 -0.27 -0.04 7.59 7.25 2dlmA6 TRP 42 HZ2 0.05 0.02 -0.02 -0.04 7.44 7.44 2dlmA6 TRP 42 HZ3 0.03 0.05 -0.07 -0.04 7.13 7.10 2dlmA6 TRP 42 HH2 0.12 0.03 -0.02 -0.04 7.19 7.28 2dlmA6 LEU 43 H -0.09 0.56 0.32 -0.55 8.37 8.61 2dlmA6 LEU 43 HA -0.08 -0.05 1.05 -0.75 4.35 4.51 2dlmA6 LEU 43 HB2 -0.57 0.11 -0.01 -0.04 1.64 1.12 2dlmA6 LEU 43 HB3 -0.20 0.04 0.20 -0.04 1.64 1.63 2dlmA6 LEU 43 HG -0.15 -0.05 -0.28 -0.04 1.64 1.13 2dlmA6 LEU 43 HD13 -0.06 0.01 -0.06 -0.04 0.93 0.78 2dlmA6 LEU 43 HD23 -0.05 0.07 -0.21 -0.04 0.89 0.66 2dlmA6 GLU 44 H -0.15 0.44 0.38 -0.55 8.60 8.73 2dlmA6 GLU 44 HA -0.12 0.19 1.09 -0.75 4.29 4.70 2dlmA6 GLU 44 HB2 -0.00 -0.06 -0.13 -0.04 2.09 1.85 2dlmA6 GLU 44 HB3 0.04 -0.07 0.06 -0.04 1.99 1.98 2dlmA6 GLU 44 HG2 0.06 0.16 0.13 -0.04 2.34 2.65 2dlmA6 GLU 44 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.29 2dlmA6 GLY 45 H 0.23 0.40 0.29 -0.55 8.43 8.80 2dlmA6 GLY 45 HA2 0.26 0.03 0.63 -0.51 4.01 4.42 2dlmA6 GLY 45 HA3 0.53 0.08 0.36 -0.51 4.01 4.46 2dlmA6 GLU 46 H 0.19 0.26 0.28 -0.55 8.60 8.79 2dlmA6 GLU 46 HA 0.14 0.15 1.13 -0.75 4.29 4.96 2dlmA6 GLU 46 HB2 0.06 0.07 0.04 -0.04 2.09 2.21 2dlmA6 GLU 46 HB3 0.06 -0.03 0.04 -0.04 1.99 2.02 2dlmA6 GLU 46 HG2 0.10 -0.02 0.23 -0.04 2.34 2.60 2dlmA6 GLU 46 HG3 0.05 0.00 -0.10 -0.04 2.34 2.25 2dlmA6 HIS 47 H 0.14 0.66 0.38 -0.55 8.41 9.05 2dlmA6 HIS 47 HA 0.09 0.12 1.05 -0.75 4.63 5.14 2dlmA6 HIS 47 HB2 0.04 0.07 0.06 -0.04 3.26 3.38 2dlmA6 HIS 47 HB3 0.03 0.11 0.18 -0.04 3.20 3.47 2dlmA6 HIS 47 HD2 0.01 0.04 0.10 -0.04 6.97 7.07 2dlmA6 HIS 47 HE1 0.06 0.06 0.02 -0.04 7.75 7.85 2dlmA6 HIS 48 H 0.11 0.17 0.15 -0.55 8.41 8.29 2dlmA6 HIS 48 HA -0.13 0.05 0.29 -0.75 4.63 4.09 2dlmA6 HIS 48 HB2 -0.05 -0.01 0.16 -0.04 3.26 3.32 2dlmA6 HIS 48 HB3 -0.18 -0.00 0.01 -0.04 3.20 2.99 2dlmA6 HIS 48 HD2 -0.06 0.00 0.05 -0.04 6.97 6.92 2dlmA6 HIS 48 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.68 2dlmA6 GLY 49 H -2.10 -0.13 -0.75 -0.55 8.43 4.90 2dlmA6 GLY 49 HA2 -0.29 0.07 0.57 -0.51 4.01 3.85 2dlmA6 GLY 49 HA3 -0.35 -0.06 0.31 -0.51 4.01 3.40 2dlmA6 ARG 50 H 0.02 -0.01 0.16 -0.55 8.46 8.08 2dlmA6 ARG 50 HA -0.01 0.22 0.91 -0.75 4.34 4.71 2dlmA6 ARG 50 HB2 0.12 0.02 0.07 -0.04 1.90 2.07 2dlmA6 ARG 50 HB3 0.06 -0.04 0.16 -0.04 1.80 1.94 2dlmA6 ARG 50 HG2 0.03 -0.04 -0.40 -0.04 1.67 1.22 2dlmA6 ARG 50 HG3 0.05 0.03 0.02 -0.04 1.67 1.72 2dlmA6 ARG 50 HD2 0.02 -0.00 0.13 -0.04 3.22 3.33 2dlmA6 ARG 50 HD3 -0.01 0.13 0.14 -0.04 3.22 3.44 2dlmA6 LEU 51 H 0.04 0.27 0.23 -0.55 8.37 8.36 2dlmA6 LEU 51 HA 0.10 0.08 0.96 -0.75 4.35 4.75 2dlmA6 LEU 51 HB2 0.04 -0.00 0.00 -0.04 1.64 1.64 2dlmA6 LEU 51 HB3 0.03 0.01 0.05 -0.04 1.64 1.68 2dlmA6 LEU 51 HG 0.05 0.06 -0.35 -0.04 1.64 1.36 2dlmA6 LEU 51 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 2dlmA6 LEU 51 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2dlmA6 GLY 52 H 0.15 0.39 0.28 -0.55 8.43 8.70 2dlmA6 GLY 52 HA2 0.08 0.07 0.34 -0.51 4.01 4.00 2dlmA6 GLY 52 HA3 0.12 0.20 0.28 -0.51 4.01 4.11 2dlmA6 ILE 53 H 0.14 0.28 0.19 -0.55 8.25 8.32 2dlmA6 ILE 53 HA 0.12 0.20 1.10 -0.75 4.18 4.84 2dlmA6 ILE 53 HB 0.07 0.04 0.07 -0.04 1.89 2.02 2dlmA6 ILE 53 HG12 0.02 0.18 -0.07 -0.04 1.49 1.58 2dlmA6 ILE 53 HG13 0.08 -0.09 -0.02 -0.04 1.21 1.15 2dlmA6 ILE 53 HG23 0.00 0.01 -0.08 -0.04 0.93 0.82 2dlmA6 ILE 53 HD13 -0.25 -0.02 -0.10 -0.04 0.88 0.47 2dlmA6 PHE 54 H -0.19 0.57 0.28 -0.55 8.34 8.45 2dlmA6 PHE 54 HA 0.09 0.09 0.70 -0.75 4.62 4.75 2dlmA6 PHE 54 HB2 -0.27 0.04 0.02 -0.04 3.15 2.90 2dlmA6 PHE 54 HB3 0.04 0.05 -0.22 -0.04 3.06 2.89 2dlmA6 PHE 54 HD2 -0.01 0.12 -0.29 -0.04 7.28 7.06 2dlmA6 PHE 54 HE2 0.03 0.01 -0.25 -0.04 7.38 7.13 2dlmA6 PHE 54 HZ 0.04 0.01 -0.35 -0.04 7.32 6.98 2dlmA6 PRO 55 HA -0.50 0.06 0.52 -0.51 4.44 4.01 2dlmA6 PRO 55 HB2 -0.26 -0.11 -0.00 -0.04 2.28 1.87 2dlmA6 PRO 55 HB3 -0.99 0.03 0.09 -0.04 2.02 1.11 2dlmA6 PRO 55 HG2 -0.94 0.01 -0.01 -0.04 2.03 1.05 2dlmA6 PRO 55 HG3 -1.29 0.07 0.04 -0.04 2.03 0.81 2dlmA6 PRO 55 HD2 -0.94 0.16 0.20 -0.04 3.68 3.05 2dlmA6 PRO 55 HD3 -0.47 0.13 0.16 -0.04 3.65 3.43 2dlmA6 ALA 56 H -0.24 0.26 0.26 -0.55 8.40 8.13 2dlmA6 ALA 56 HA -0.01 0.21 0.71 -0.75 4.34 4.50 2dlmA6 ALA 56 HB3 -0.08 0.08 0.12 -0.04 1.41 1.50 2dlmA6 ASN 57 H -0.09 0.07 0.13 -0.55 8.53 8.10 2dlmA6 ASN 57 HA -0.03 0.09 0.27 -0.75 4.76 4.33 2dlmA6 ASN 57 HB2 -0.06 0.05 0.01 -0.04 2.88 2.84 2dlmA6 ASN 57 HB3 -0.07 -0.00 0.13 -0.04 2.79 2.80 2dlmA6 ASN 57 HD21 -0.15 0.04 -0.20 -0.04 7.03 6.68 2dlmA6 ASN 57 HD22 -0.21 -0.01 -0.12 -0.04 7.74 7.36 2dlmA6 TYR 58 H 0.18 -0.07 -0.67 -0.55 8.29 7.18 2dlmA6 TYR 58 HA -0.00 -0.01 0.28 -0.75 4.56 4.07 2dlmA6 TYR 58 HB2 -0.14 0.08 -0.14 -0.04 3.06 2.82 2dlmA6 TYR 58 HB3 -0.07 -0.01 -0.11 -0.04 2.98 2.75 2dlmA6 TYR 58 HD2 -0.08 -0.04 -0.10 -0.04 7.15 6.88 2dlmA6 TYR 58 HE2 0.14 0.02 -0.10 -0.04 6.85 6.86 2dlmA6 VAL 59 H 0.11 0.47 -0.22 -0.55 8.24 8.05 2dlmA6 VAL 59 HA 0.01 0.24 1.07 -0.75 4.13 4.70 2dlmA6 VAL 59 HB 0.01 -0.08 -0.28 -0.04 2.12 1.73 2dlmA6 VAL 59 HG13 0.00 -0.07 -0.46 -0.04 0.97 0.40 2dlmA6 VAL 59 HG23 0.17 0.02 -0.03 -0.04 0.95 1.07 2dlmA6 GLU 60 H -0.02 0.23 0.19 -0.55 8.60 8.46 2dlmA6 GLU 60 HA -0.01 0.17 0.91 -0.75 4.29 4.61 2dlmA6 GLU 60 HB2 -0.02 0.05 -0.10 -0.04 2.09 1.98 2dlmA6 GLU 60 HB3 -0.03 0.01 -0.04 -0.04 1.99 1.89 2dlmA6 GLU 60 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.28 2dlmA6 GLU 60 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 2dlmA6 VAL 61 H -0.02 0.15 0.09 -0.55 8.24 7.91 2dlmA6 VAL 61 HA -0.04 0.12 0.49 -0.75 4.13 3.96 2dlmA6 VAL 61 HB -0.02 0.01 0.19 -0.04 2.12 2.25 2dlmA6 VAL 61 HG13 -0.03 -0.03 -0.03 -0.04 0.97 0.84 2dlmA6 VAL 61 HG23 -0.02 0.02 0.03 -0.04 0.95 0.95 2dlmA6 LEU 62 H -0.04 0.19 0.41 -0.55 8.37 8.38 2dlmA6 LEU 62 HA -0.03 0.09 0.34 -0.75 4.35 4.00 2dlmA6 LEU 62 HB2 -0.04 -0.09 0.19 -0.04 1.64 1.66 2dlmA6 LEU 62 HB3 -0.03 0.04 0.01 -0.04 1.64 1.62 2dlmA6 LEU 62 HG -0.04 0.05 0.09 -0.04 1.64 1.70 2dlmA6 LEU 62 HD13 -0.05 0.08 0.14 -0.04 0.93 1.06 2dlmA6 LEU 62 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 2dlmA6 SER 63 H -0.03 -0.02 -0.12 -0.55 8.46 7.74 2dlmA6 SER 63 HA -0.02 -0.01 0.34 -0.75 4.49 4.05 2dlmA6 SER 63 HB2 -0.02 -0.08 0.07 -0.04 3.95 3.88 2dlmA6 SER 63 HB3 -0.02 0.03 -0.03 -0.04 3.93 3.87 2dlmA6 GLY 64 H -0.02 -0.03 -0.31 -0.55 8.43 7.51 2dlmA6 GLY 64 HA2 -0.01 -0.07 0.35 -0.51 4.01 3.77 2dlmA6 GLY 64 HA3 -0.02 -0.04 0.33 -0.51 4.01 3.76 2dlmA6 PRO 65 HA -0.01 0.10 0.43 -0.51 4.44 4.45 2dlmA6 PRO 65 HB2 -0.01 0.03 0.03 -0.04 2.28 2.28 2dlmA6 PRO 65 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 2dlmA6 PRO 65 HG2 -0.01 -0.00 -0.05 -0.04 2.03 1.92 2dlmA6 PRO 65 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 2dlmA6 PRO 65 HD2 -0.01 0.05 0.19 -0.04 3.68 3.86 2dlmA6 PRO 65 HD3 -0.01 0.11 0.18 -0.04 3.65 3.88 2dlmA6 SER 66 H -0.01 0.16 0.14 -0.55 8.46 8.20 2dlmA6 SER 66 HA -0.02 0.18 0.91 -0.75 4.49 4.80 2dlmA6 SER 66 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 2dlmA6 SER 66 HB3 -0.02 -0.07 -0.06 -0.04 3.93 3.75 2dlmA6 SER 67 H -0.02 0.17 0.09 -0.55 8.46 8.16 2dlmA6 SER 67 HA -0.01 0.12 0.48 -0.75 4.49 4.32 2dlmA6 SER 67 HB2 -0.01 0.01 -0.01 -0.04 3.95 3.90 2dlmA6 SER 67 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 2dlmA6 GLY 68 H -0.01 0.09 -0.08 -0.55 8.43 7.89 2dlmA6 GLY 68 HA2 -0.01 0.06 0.07 -0.51 4.01 3.62 2dlmA6 GLY 68 HA3 -0.00 0.28 0.72 -0.51 4.01 4.50