============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 12 1.040 1.055 2.374 -4.387 -99.200 -91.000 TRP6 12 1.020 1.463 2.737 -2.092 -99.200 -91.000 HIS 22 0.900 8.057 -0.587 9.921 -99.200 -91.000 TRP 31 1.040 -5.270 4.673 6.758 -99.200 -91.000 TRP6 31 1.020 -3.896 2.901 6.026 -99.200 -91.000 HIS 48 0.900 -0.236 -0.843 -4.118 -99.200 -91.000 TYR 49 0.840 -2.121 -2.559 4.925 -99.200 -91.000 PHE 51 1.000 -3.913 -5.385 -5.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dinA17 GLY 1 HA2 -0.00 -0.04 0.19 -0.51 4.01 3.65 2dinA17 GLY 1 HA3 -0.00 -0.03 0.20 -0.51 4.01 3.67 2dinA17 SER 2 H -0.00 0.13 0.12 -0.55 8.46 8.16 2dinA17 SER 2 HA -0.00 0.20 0.93 -0.75 4.49 4.87 2dinA17 SER 2 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.91 2dinA17 SER 2 HB3 -0.00 -0.04 -0.06 -0.04 3.93 3.79 2dinA17 SER 3 H -0.00 0.19 0.12 -0.55 8.46 8.22 2dinA17 SER 3 HA -0.00 0.16 0.98 -0.75 4.49 4.88 2dinA17 SER 3 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 2dinA17 SER 3 HB3 -0.00 0.04 0.02 -0.04 3.93 3.95 2dinA17 GLY 4 H -0.00 0.17 0.12 -0.55 8.43 8.17 2dinA17 GLY 4 HA2 -0.00 0.23 0.91 -0.51 4.01 4.63 2dinA17 GLY 4 HA3 -0.00 0.01 0.27 -0.51 4.01 3.78 2dinA17 SER 5 H -0.00 0.27 0.15 -0.55 8.46 8.33 2dinA17 SER 5 HA -0.01 0.06 0.52 -0.75 4.49 4.31 2dinA17 SER 5 HB2 -0.01 -0.06 0.00 -0.04 3.95 3.85 2dinA17 SER 5 HB3 -0.00 0.17 -0.26 -0.04 3.93 3.80 2dinA17 SER 6 H -0.01 0.14 0.15 -0.55 8.46 8.19 2dinA17 SER 6 HA -0.00 0.16 0.68 -0.75 4.49 4.58 2dinA17 SER 6 HB2 -0.01 -0.01 0.17 -0.04 3.95 4.05 2dinA17 SER 6 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.89 2dinA17 GLY 7 H -0.01 0.13 0.13 -0.55 8.43 8.13 2dinA17 GLY 7 HA2 -0.00 0.10 0.28 -0.51 4.01 3.88 2dinA17 GLY 7 HA3 -0.00 0.09 0.32 -0.51 4.01 3.92 2dinA17 LYS 8 H -0.00 0.19 0.05 -0.55 8.42 8.11 2dinA17 LYS 8 HA -0.00 0.12 0.77 -0.75 4.32 4.45 2dinA17 LYS 8 HB2 -0.00 -0.02 0.19 -0.04 1.87 1.99 2dinA17 LYS 8 HB3 -0.00 0.09 0.06 -0.04 1.79 1.90 2dinA17 LYS 8 HG2 -0.00 0.05 -0.01 -0.04 1.46 1.45 2dinA17 LYS 8 HG3 -0.00 -0.09 -0.12 -0.04 1.46 1.21 2dinA17 LYS 8 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 2dinA17 LYS 8 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2dinA17 LYS 8 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 2dinA17 LYS 8 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 2dinA17 LYS 9 H -0.00 0.21 0.09 -0.55 8.42 8.17 2dinA17 LYS 9 HA 0.03 -0.04 0.29 -0.75 4.32 3.85 2dinA17 LYS 9 HB2 0.06 -0.01 0.06 -0.04 1.87 1.93 2dinA17 LYS 9 HB3 0.00 0.02 0.09 -0.04 1.79 1.86 2dinA17 LYS 9 HG2 0.03 0.02 -0.44 -0.04 1.46 1.03 2dinA17 LYS 9 HG3 -0.00 0.02 -0.10 -0.04 1.46 1.33 2dinA17 LYS 9 HD2 -0.01 -0.09 0.11 -0.04 1.69 1.66 2dinA17 LYS 9 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.59 2dinA17 LYS 9 HE2 -0.04 -0.02 0.03 -0.04 2.99 2.92 2dinA17 LYS 9 HE3 -0.04 0.02 0.05 -0.04 2.99 2.98 2dinA17 THR 10 H 0.06 0.01 0.15 -0.55 8.28 7.95 2dinA17 THR 10 HA 0.00 0.13 0.60 -0.75 4.39 4.37 2dinA17 THR 10 HB -0.04 0.00 0.11 -0.04 4.32 4.35 2dinA17 THR 10 HG23 -0.10 -0.03 -0.03 -0.04 1.22 1.02 2dinA17 GLU 11 H 0.01 0.13 0.16 -0.55 8.60 8.36 2dinA17 GLU 11 HA 0.13 0.04 0.50 -0.75 4.29 4.20 2dinA17 GLU 11 HB2 0.02 -0.03 0.14 -0.04 2.09 2.18 2dinA17 GLU 11 HB3 0.06 0.08 0.02 -0.04 1.99 2.12 2dinA17 GLU 11 HG2 0.05 0.01 0.00 -0.04 2.34 2.36 2dinA17 GLU 11 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 2dinA17 TRP 12 H 0.26 0.11 0.17 -0.55 7.97 7.96 2dinA17 TRP 12 HA -0.11 0.16 0.69 -0.75 4.62 4.61 2dinA17 TRP 12 HB2 -0.44 0.02 0.03 -0.04 3.23 2.80 2dinA17 TRP 12 HB3 -0.11 -0.07 0.03 -0.04 3.23 3.04 2dinA17 TRP 12 HD1 -0.41 0.17 -0.01 -0.04 7.22 6.93 2dinA17 TRP 12 HE1 -0.15 -0.05 -0.05 -0.04 10.20 9.91 2dinA17 TRP 12 HE3 0.07 -0.11 -0.28 -0.04 7.59 7.23 2dinA17 TRP 12 HZ2 0.03 -0.13 -0.61 -0.04 7.44 6.70 2dinA17 TRP 12 HZ3 0.13 0.17 -0.03 -0.04 7.13 7.36 2dinA17 TRP 12 HH2 0.13 -0.03 -0.03 -0.04 7.19 7.21 2dinA17 SER 13 H 0.18 0.11 0.20 -0.55 8.46 8.40 2dinA17 SER 13 HA 0.12 0.32 0.96 -0.75 4.49 5.13 2dinA17 SER 13 HB2 0.02 0.15 0.00 -0.04 3.95 4.08 2dinA17 SER 13 HB3 0.06 -0.21 0.10 -0.04 3.93 3.83 2dinA17 ARG 14 H 0.10 0.28 0.16 -0.55 8.46 8.44 2dinA17 ARG 14 HA 0.13 0.09 0.33 -0.75 4.34 4.14 2dinA17 ARG 14 HB2 0.07 0.06 0.15 -0.04 1.90 2.14 2dinA17 ARG 14 HB3 0.06 0.01 0.06 -0.04 1.80 1.89 2dinA17 ARG 14 HG2 0.05 0.04 0.01 -0.04 1.67 1.74 2dinA17 ARG 14 HG3 0.07 -0.03 0.11 -0.04 1.67 1.78 2dinA17 ARG 14 HD2 0.05 0.04 0.05 -0.04 3.22 3.32 2dinA17 ARG 14 HD3 0.07 -0.03 0.07 -0.04 3.22 3.30 2dinA17 GLU 15 H 0.09 -0.07 -0.79 -0.55 8.60 7.28 2dinA17 GLU 15 HA 0.08 0.17 0.66 -0.75 4.29 4.44 2dinA17 GLU 15 HB2 0.04 0.07 0.04 -0.04 2.09 2.19 2dinA17 GLU 15 HB3 0.05 -0.06 0.07 -0.04 1.99 2.00 2dinA17 GLU 15 HG2 0.03 0.00 -0.20 -0.04 2.34 2.14 2dinA17 GLU 15 HG3 0.05 -0.01 -0.17 -0.04 2.34 2.16 2dinA17 GLU 16 H 0.12 0.02 0.06 -0.55 8.60 8.26 2dinA17 GLU 16 HA 0.13 0.12 0.38 -0.75 4.29 4.17 2dinA17 GLU 16 HB2 0.32 -0.16 0.22 -0.04 2.09 2.42 2dinA17 GLU 16 HB3 0.10 0.05 0.06 -0.04 1.99 2.16 2dinA17 GLU 16 HG2 -0.04 -0.09 0.15 -0.04 2.34 2.32 2dinA17 GLU 16 HG3 -0.35 0.07 0.07 -0.04 2.34 2.08 2dinA17 GLU 17 H 0.30 0.37 -0.46 -0.55 8.60 8.26 2dinA17 GLU 17 HA 0.34 0.06 0.41 -0.75 4.29 4.34 2dinA17 GLU 17 HB2 0.18 0.05 0.06 -0.04 2.09 2.33 2dinA17 GLU 17 HB3 0.15 0.04 -0.05 -0.04 1.99 2.09 2dinA17 GLU 17 HG2 0.35 -0.01 -0.10 -0.04 2.34 2.54 2dinA17 GLU 17 HG3 0.36 0.07 -0.17 -0.04 2.34 2.56 2dinA17 GLU 18 H 0.14 0.31 -0.04 -0.55 8.60 8.48 2dinA17 GLU 18 HA 0.10 0.03 0.34 -0.75 4.29 4.01 2dinA17 GLU 18 HB2 0.08 0.08 0.22 -0.04 2.09 2.43 2dinA17 GLU 18 HB3 0.06 0.01 0.02 -0.04 1.99 2.04 2dinA17 GLU 18 HG2 0.08 0.02 0.18 -0.04 2.34 2.58 2dinA17 GLU 18 HG3 0.06 0.00 0.11 -0.04 2.34 2.47 2dinA17 LYS 19 H 0.13 0.42 -0.27 -0.55 8.42 8.14 2dinA17 LYS 19 HA 0.10 0.02 0.42 -0.75 4.32 4.10 2dinA17 LYS 19 HB2 0.07 -0.01 0.08 -0.04 1.87 1.97 2dinA17 LYS 19 HB3 0.08 0.04 0.09 -0.04 1.79 1.96 2dinA17 LYS 19 HG2 0.21 0.21 0.03 -0.04 1.46 1.87 2dinA17 LYS 19 HG3 0.14 -0.05 -0.20 -0.04 1.46 1.31 2dinA17 LYS 19 HD2 0.08 -0.02 -0.06 -0.04 1.69 1.65 2dinA17 LYS 19 HD3 0.08 -0.05 0.07 -0.04 1.68 1.74 2dinA17 LYS 19 HE2 0.01 0.07 0.09 -0.04 2.99 3.12 2dinA17 LYS 19 HE3 0.05 0.02 0.02 -0.04 2.99 3.04 2dinA17 LEU 20 H 0.25 0.35 -0.29 -0.55 8.37 8.13 2dinA17 LEU 20 HA 0.25 -0.06 0.43 -0.75 4.35 4.21 2dinA17 LEU 20 HB2 0.55 0.20 0.25 -0.04 1.64 2.60 2dinA17 LEU 20 HB3 0.27 0.05 0.27 -0.04 1.64 2.19 2dinA17 LEU 20 HG 0.26 -0.02 -0.16 -0.04 1.64 1.67 2dinA17 LEU 20 HD13 0.46 -0.02 0.02 -0.04 0.93 1.35 2dinA17 LEU 20 HD23 -0.29 -0.04 -0.01 -0.04 0.89 0.51 2dinA17 LEU 21 H 0.19 0.61 -0.06 -0.55 8.37 8.56 2dinA17 LEU 21 HA 0.24 -0.02 0.31 -0.75 4.35 4.12 2dinA17 LEU 21 HB2 0.14 0.16 0.08 -0.04 1.64 1.98 2dinA17 LEU 21 HB3 0.14 -0.01 -0.03 -0.04 1.64 1.71 2dinA17 LEU 21 HG 0.11 -0.01 -0.07 -0.04 1.64 1.62 2dinA17 LEU 21 HD13 0.13 -0.00 -0.04 -0.04 0.93 0.98 2dinA17 LEU 21 HD23 0.20 0.03 -0.08 -0.04 0.89 0.99 2dinA17 HIS 22 H 0.19 0.34 -0.42 -0.55 8.41 7.98 2dinA17 HIS 22 HA 0.01 0.03 0.43 -0.75 4.63 4.35 2dinA17 HIS 22 HB2 0.03 0.03 0.11 -0.04 3.26 3.40 2dinA17 HIS 22 HB3 0.03 0.08 0.21 -0.04 3.20 3.48 2dinA17 HIS 22 HD2 0.01 -0.00 0.00 -0.04 6.97 6.94 2dinA17 HIS 22 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2dinA17 LEU 23 H 0.14 0.68 0.10 -0.55 8.37 8.74 2dinA17 LEU 23 HA -0.05 -0.02 0.37 -0.75 4.35 3.90 2dinA17 LEU 23 HB2 0.07 0.12 0.20 -0.04 1.64 1.98 2dinA17 LEU 23 HB3 -0.03 -0.06 -0.04 -0.04 1.64 1.48 2dinA17 LEU 23 HG 0.11 -0.02 0.05 -0.04 1.64 1.75 2dinA17 LEU 23 HD13 0.09 -0.00 -0.07 -0.04 0.93 0.91 2dinA17 LEU 23 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 2dinA17 ALA 24 H -0.10 0.61 -0.03 -0.55 8.40 8.34 2dinA17 ALA 24 HA -0.60 -0.05 0.18 -0.75 4.34 3.11 2dinA17 ALA 24 HB3 -0.71 0.00 -0.02 -0.04 1.41 0.64 2dinA17 LYS 25 H -0.19 0.35 -0.57 -0.55 8.42 7.45 2dinA17 LYS 25 HA -0.12 -0.04 0.41 -0.75 4.32 3.81 2dinA17 LYS 25 HB2 -0.04 -0.04 0.11 -0.04 1.87 1.86 2dinA17 LYS 25 HB3 -0.15 0.20 0.21 -0.04 1.79 2.00 2dinA17 LYS 25 HG2 -0.10 0.02 -0.28 -0.04 1.46 1.05 2dinA17 LYS 25 HG3 -0.04 -0.07 0.00 -0.04 1.46 1.31 2dinA17 LYS 25 HD2 -0.17 0.02 -0.03 -0.04 1.69 1.47 2dinA17 LYS 25 HD3 -0.07 -0.06 -0.04 -0.04 1.68 1.47 2dinA17 LYS 25 HE2 -0.03 0.11 0.02 -0.04 2.99 3.05 2dinA17 LYS 25 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 2dinA17 LEU 26 H -0.24 0.54 0.06 -0.55 8.37 8.19 2dinA17 LEU 26 HA -0.16 -0.05 0.39 -0.75 4.35 3.78 2dinA17 LEU 26 HB2 -0.16 0.04 0.21 -0.04 1.64 1.69 2dinA17 LEU 26 HB3 -0.12 -0.09 0.01 -0.04 1.64 1.40 2dinA17 LEU 26 HG -0.46 0.12 0.06 -0.04 1.64 1.31 2dinA17 LEU 26 HD13 -0.08 -0.04 -0.22 -0.04 0.93 0.54 2dinA17 LEU 26 HD23 -0.12 -0.02 0.01 -0.04 0.89 0.71 2dinA17 MET 27 H -0.24 0.62 -0.23 -0.55 8.47 8.07 2dinA17 MET 27 HA -0.20 0.19 0.83 -0.75 4.52 4.59 2dinA17 MET 27 HB2 -0.23 -0.07 0.08 -0.04 2.15 1.89 2dinA17 MET 27 HB3 -0.18 -0.08 -0.00 -0.04 2.03 1.73 2dinA17 MET 27 HG2 -0.11 0.13 -0.24 -0.04 2.63 2.38 2dinA17 MET 27 HG3 -0.13 -0.04 -0.34 -0.04 2.56 2.01 2dinA17 MET 27 HE3 -0.06 -0.01 -0.08 -0.04 2.10 1.91 2dinA17 PRO 28 HA -0.90 0.13 0.51 -0.51 4.44 3.66 2dinA17 PRO 28 HB2 -0.09 -0.07 0.00 -0.04 2.28 2.09 2dinA17 PRO 28 HB3 -0.16 0.13 0.13 -0.04 2.02 2.08 2dinA17 PRO 28 HG2 -0.12 -0.10 0.08 -0.04 2.03 1.85 2dinA17 PRO 28 HG3 -0.10 0.08 0.08 -0.04 2.03 2.06 2dinA17 PRO 28 HD2 -0.18 0.03 0.15 -0.04 3.68 3.64 2dinA17 PRO 28 HD3 -0.19 0.57 -0.14 -0.04 3.65 3.85 2dinA17 THR 29 H -0.27 0.23 -0.19 -0.55 8.28 7.50 2dinA17 THR 29 HA -0.12 0.17 0.78 -0.75 4.39 4.46 2dinA17 THR 29 HB -0.02 -0.01 0.20 -0.04 4.32 4.45 2dinA17 THR 29 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 2dinA17 GLN 30 H -0.61 0.40 -0.72 -0.55 8.47 7.00 2dinA17 GLN 30 HA -0.08 0.19 0.81 -0.75 4.36 4.52 2dinA17 GLN 30 HB2 -0.21 0.16 0.03 -0.04 2.15 2.08 2dinA17 GLN 30 HB3 -0.09 -0.08 0.17 -0.04 2.02 1.97 2dinA17 GLN 30 HG2 -0.14 -0.07 -0.38 -0.04 2.40 1.77 2dinA17 GLN 30 HG3 -0.09 0.05 -0.06 -0.04 2.39 2.24 2dinA17 GLN 30 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 2dinA17 GLN 30 HE22 -0.04 -0.09 0.04 -0.04 7.69 7.56 2dinA17 TRP 31 H -0.23 0.28 -0.12 -0.55 7.97 7.34 2dinA17 TRP 31 HA 0.02 0.12 0.39 -0.75 4.62 4.40 2dinA17 TRP 31 HB2 0.03 -0.02 0.05 -0.04 3.23 3.25 2dinA17 TRP 31 HB3 0.05 -0.01 0.11 -0.04 3.23 3.33 2dinA17 TRP 31 HD1 0.02 -0.06 0.04 -0.04 7.22 7.18 2dinA17 TRP 31 HE1 0.02 -0.01 0.13 -0.04 10.20 10.30 2dinA17 TRP 31 HE3 0.04 -0.11 -0.01 -0.04 7.59 7.46 2dinA17 TRP 31 HZ2 0.04 0.01 0.08 -0.04 7.44 7.54 2dinA17 TRP 31 HZ3 -0.11 -0.01 -0.13 -0.04 7.13 6.83 2dinA17 TRP 31 HH2 -0.32 0.00 0.01 -0.04 7.19 6.84 2dinA17 ARG 32 H 0.17 0.15 -0.33 -0.55 8.46 7.89 2dinA17 ARG 32 HA 0.12 0.00 0.42 -0.75 4.34 4.12 2dinA17 ARG 32 HB2 0.07 0.02 0.02 -0.04 1.90 1.97 2dinA17 ARG 32 HB3 0.05 0.08 0.01 -0.04 1.80 1.91 2dinA17 ARG 32 HG2 0.08 -0.04 0.06 -0.04 1.67 1.74 2dinA17 ARG 32 HG3 0.11 -0.03 0.02 -0.04 1.67 1.73 2dinA17 ARG 32 HD2 0.05 0.00 0.01 -0.04 3.22 3.25 2dinA17 ARG 32 HD3 0.05 0.04 0.01 -0.04 3.22 3.28 2dinA17 THR 33 H 0.04 0.41 -0.52 -0.55 8.28 7.66 2dinA17 THR 33 HA 0.02 0.17 0.77 -0.75 4.39 4.60 2dinA17 THR 33 HB -0.03 0.14 0.12 -0.04 4.32 4.51 2dinA17 THR 33 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 2dinA17 ILE 34 H 0.03 0.39 0.09 -0.55 8.25 8.21 2dinA17 ILE 34 HA 0.04 0.10 0.43 -0.75 4.18 4.00 2dinA17 ILE 34 HB 0.15 -0.03 0.03 -0.04 1.89 2.01 2dinA17 ILE 34 HG12 -0.06 -0.01 -0.08 -0.04 1.49 1.30 2dinA17 ILE 34 HG13 -0.11 0.07 -0.04 -0.04 1.21 1.09 2dinA17 ILE 34 HG23 0.14 -0.02 -0.06 -0.04 0.93 0.95 2dinA17 ILE 34 HD13 -0.36 -0.01 -0.27 -0.04 0.88 0.20 2dinA17 ALA 35 H 0.13 0.41 -0.29 -0.55 8.40 8.10 2dinA17 ALA 35 HA 0.13 -0.05 0.25 -0.75 4.34 3.93 2dinA17 ALA 35 HB3 0.11 -0.02 0.00 -0.04 1.41 1.46 2dinA17 PRO 36 HA 0.01 0.08 0.37 -0.51 4.44 4.39 2dinA17 PRO 36 HB2 0.01 0.04 0.00 -0.04 2.28 2.29 2dinA17 PRO 36 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 2dinA17 PRO 36 HG2 0.02 0.21 0.05 -0.04 2.03 2.27 2dinA17 PRO 36 HG3 0.03 0.09 0.15 -0.04 2.03 2.25 2dinA17 PRO 36 HD2 0.06 -0.15 -0.65 -0.04 3.68 2.90 2dinA17 PRO 36 HD3 0.05 0.07 0.06 -0.04 3.65 3.79 2dinA17 ILE 37 H 0.03 0.14 -0.81 -0.55 8.25 7.07 2dinA17 ILE 37 HA 0.01 0.12 0.60 -0.75 4.18 4.15 2dinA17 ILE 37 HB 0.03 -0.01 0.09 -0.04 1.89 1.97 2dinA17 ILE 37 HG12 0.01 -0.06 -0.01 -0.04 1.49 1.39 2dinA17 ILE 37 HG13 0.02 0.09 -0.01 -0.04 1.21 1.26 2dinA17 ILE 37 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 2dinA17 ILE 37 HD13 0.01 -0.07 -0.17 -0.04 0.88 0.61 2dinA17 ILE 38 H 0.02 0.23 -0.28 -0.55 8.25 7.67 2dinA17 ILE 38 HA -0.00 0.17 0.91 -0.75 4.18 4.50 2dinA17 ILE 38 HB 0.04 0.03 0.17 -0.04 1.89 2.08 2dinA17 ILE 38 HG12 0.09 0.01 -0.08 -0.04 1.49 1.46 2dinA17 ILE 38 HG13 0.10 0.17 -0.06 -0.04 1.21 1.38 2dinA17 ILE 38 HG23 -0.12 -0.03 -0.00 -0.04 0.93 0.74 2dinA17 ILE 38 HD13 0.27 -0.04 -0.07 -0.04 0.88 1.00 2dinA17 GLY 39 H -0.03 0.69 0.20 -0.55 8.43 8.74 2dinA17 GLY 39 HA2 -0.06 0.03 0.31 -0.51 4.01 3.78 2dinA17 GLY 39 HA3 -0.13 0.16 0.87 -0.51 4.01 4.41 2dinA17 ARG 40 H -0.18 0.06 -0.05 -0.55 8.46 7.74 2dinA17 ARG 40 HA -0.14 0.16 0.63 -0.75 4.34 4.24 2dinA17 ARG 40 HB2 -0.24 0.03 -0.00 -0.04 1.90 1.64 2dinA17 ARG 40 HB3 -0.00 -0.16 0.09 -0.04 1.80 1.69 2dinA17 ARG 40 HG2 -0.96 0.01 -0.08 -0.04 1.67 0.60 2dinA17 ARG 40 HG3 -0.47 0.06 -0.08 -0.04 1.67 1.13 2dinA17 ARG 40 HD2 -1.26 0.01 -0.09 -0.04 3.22 1.84 2dinA17 ARG 40 HD3 -1.78 -0.02 -0.09 -0.04 3.22 1.29 2dinA17 THR 41 H 0.03 0.08 0.16 -0.55 8.28 8.00 2dinA17 THR 41 HA 0.05 0.26 0.68 -0.75 4.39 4.63 2dinA17 THR 41 HB 0.04 -0.03 0.10 -0.04 4.32 4.38 2dinA17 THR 41 HG23 0.01 0.06 0.01 -0.04 1.22 1.26 2dinA17 ALA 42 H 0.08 0.26 0.14 -0.55 8.40 8.34 2dinA17 ALA 42 HA 0.22 0.16 0.30 -0.75 4.34 4.27 2dinA17 ALA 42 HB3 0.14 0.01 -0.06 -0.04 1.41 1.47 2dinA17 ALA 43 H 0.03 0.10 -0.22 -0.55 8.40 7.77 2dinA17 ALA 43 HA -0.12 0.11 0.39 -0.75 4.34 3.97 2dinA17 ALA 43 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 2dinA17 GLN 44 H 0.08 0.03 -0.26 -0.55 8.47 7.77 2dinA17 GLN 44 HA 0.14 0.06 0.41 -0.75 4.36 4.22 2dinA17 GLN 44 HB2 0.18 -0.02 0.22 -0.04 2.15 2.49 2dinA17 GLN 44 HB3 0.42 0.07 0.02 -0.04 2.02 2.50 2dinA17 GLN 44 HG2 0.14 0.01 0.09 -0.04 2.40 2.60 2dinA17 GLN 44 HG3 0.08 -0.03 0.05 -0.04 2.39 2.46 2dinA17 GLN 44 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 2dinA17 GLN 44 HE22 0.00 0.10 0.04 -0.04 7.69 7.79 2dinA17 CYS 45 H 0.25 0.69 -0.17 -0.55 8.50 8.73 2dinA17 CYS 45 HA 0.65 0.03 0.38 -0.75 4.58 4.87 2dinA17 CYS 45 HB2 0.35 0.08 0.08 -0.04 2.97 3.43 2dinA17 CYS 45 HB3 0.53 0.02 -0.07 -0.04 2.97 3.41 2dinA17 LEU 46 H -0.25 0.59 -0.03 -0.55 8.37 8.14 2dinA17 LEU 46 HA -0.99 0.03 0.42 -0.75 4.35 3.06 2dinA17 LEU 46 HB2 -2.41 -0.01 0.13 -0.04 1.64 -0.70 2dinA17 LEU 46 HB3 -0.67 0.05 0.17 -0.04 1.64 1.15 2dinA17 LEU 46 HG -0.38 0.02 -0.30 -0.04 1.64 0.95 2dinA17 LEU 46 HD13 -0.45 -0.01 0.07 -0.04 0.93 0.50 2dinA17 LEU 46 HD23 -0.43 -0.01 -0.01 -0.04 0.89 0.40 2dinA17 GLU 47 H -0.15 0.59 -0.20 -0.55 8.60 8.29 2dinA17 GLU 47 HA -0.10 0.02 0.40 -0.75 4.29 3.85 2dinA17 GLU 47 HB2 -0.06 0.08 0.12 -0.04 2.09 2.19 2dinA17 GLU 47 HB3 -0.01 -0.01 0.17 -0.04 1.99 2.09 2dinA17 GLU 47 HG2 -0.06 -0.00 -0.13 -0.04 2.34 2.11 2dinA17 GLU 47 HG3 -0.06 -0.01 0.02 -0.04 2.34 2.25 2dinA17 HIS 48 H -0.07 0.64 -0.04 -0.55 8.41 8.40 2dinA17 HIS 48 HA -0.28 0.01 0.39 -0.75 4.63 4.00 2dinA17 HIS 48 HB2 -0.92 0.09 0.15 -0.04 3.26 2.54 2dinA17 HIS 48 HB3 -1.40 0.01 0.11 -0.04 3.20 1.89 2dinA17 HIS 48 HD2 -1.07 0.00 -0.13 -0.04 6.97 5.73 2dinA17 HIS 48 HE1 -0.06 0.01 -0.02 -0.04 7.75 7.63 2dinA17 TYR 49 H -0.09 0.67 -0.06 -0.55 8.29 8.25 2dinA17 TYR 49 HA -0.14 -0.04 0.32 -0.75 4.56 3.94 2dinA17 TYR 49 HB2 0.10 -0.01 0.07 -0.04 3.06 3.18 2dinA17 TYR 49 HB3 -0.03 0.06 0.20 -0.04 2.98 3.16 2dinA17 TYR 49 HD2 0.14 -0.03 -0.04 -0.04 7.15 7.17 2dinA17 TYR 49 HE2 0.14 0.01 -0.05 -0.04 6.85 6.91 2dinA17 GLU 50 H -0.01 0.51 -0.04 -0.55 8.60 8.50 2dinA17 GLU 50 HA -0.42 -0.02 0.36 -0.75 4.29 3.46 2dinA17 GLU 50 HB2 -0.08 0.14 0.15 -0.04 2.09 2.25 2dinA17 GLU 50 HB3 -0.09 -0.06 0.03 -0.04 1.99 1.83 2dinA17 GLU 50 HG2 0.02 -0.06 0.08 -0.04 2.34 2.34 2dinA17 GLU 50 HG3 0.01 0.20 0.17 -0.04 2.34 2.68 2dinA17 PHE 51 H -0.05 0.47 -0.38 -0.55 8.34 7.83 2dinA17 PHE 51 HA -0.17 -0.04 0.41 -0.75 4.62 4.07 2dinA17 PHE 51 HB2 -0.16 -0.03 0.12 -0.04 3.15 3.04 2dinA17 PHE 51 HB3 -0.32 0.22 0.25 -0.04 3.06 3.16 2dinA17 PHE 51 HD2 -0.32 0.03 -0.03 -0.04 7.28 6.92 2dinA17 PHE 51 HE2 -0.10 -0.01 -0.03 -0.04 7.38 7.19 2dinA17 PHE 51 HZ -0.05 0.00 -0.02 -0.04 7.32 7.20 2dinA17 LEU 52 H -0.27 0.70 -0.06 -0.55 8.37 8.20 2dinA17 LEU 52 HA -0.47 -0.05 0.40 -0.75 4.35 3.48 2dinA17 LEU 52 HB2 -0.25 0.19 0.19 -0.04 1.64 1.74 2dinA17 LEU 52 HB3 -0.18 -0.08 -0.00 -0.04 1.64 1.34 2dinA17 LEU 52 HG -0.46 0.30 -0.04 -0.04 1.64 1.39 2dinA17 LEU 52 HD13 -0.04 -0.04 -0.07 -0.04 0.93 0.73 2dinA17 LEU 52 HD23 -0.25 -0.04 -0.04 -0.04 0.89 0.52 2dinA17 LEU 53 H -0.38 0.47 -0.10 -0.55 8.37 7.81 2dinA17 LEU 53 HA -0.20 0.00 0.35 -0.75 4.35 3.75 2dinA17 LEU 53 HB2 -0.28 0.24 0.20 -0.04 1.64 1.75 2dinA17 LEU 53 HB3 -0.18 -0.03 0.01 -0.04 1.64 1.40 2dinA17 LEU 53 HG -0.33 -0.02 0.01 -0.04 1.64 1.27 2dinA17 LEU 53 HD13 -0.11 -0.01 0.00 -0.04 0.93 0.77 2dinA17 LEU 53 HD23 -0.98 -0.01 -0.09 -0.04 0.89 -0.24 2dinA17 ASP 54 H -0.27 0.42 -0.16 -0.55 8.40 7.85 2dinA17 ASP 54 HA -0.15 0.02 0.46 -0.75 4.63 4.21 2dinA17 ASP 54 HB2 -0.16 0.04 0.14 -0.04 2.71 2.68 2dinA17 ASP 54 HB3 -0.26 0.07 0.11 -0.04 2.70 2.59 2dinA17 LYS 55 H -0.53 0.66 -0.00 -0.55 8.42 7.99 2dinA17 LYS 55 HA -0.30 -0.04 0.39 -0.75 4.32 3.61 2dinA17 LYS 55 HB2 -1.12 0.02 0.12 -0.04 1.87 0.85 2dinA17 LYS 55 HB3 -0.49 0.10 0.19 -0.04 1.79 1.55 2dinA17 LYS 55 HG2 -0.18 0.02 -0.17 -0.04 1.46 1.09 2dinA17 LYS 55 HG3 -0.20 -0.04 0.05 -0.04 1.46 1.22 2dinA17 LYS 55 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2dinA17 LYS 55 HD3 -0.24 -0.00 -0.03 -0.04 1.68 1.37 2dinA17 LYS 55 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.87 2dinA17 LYS 55 HE3 -0.20 0.07 -0.02 -0.04 2.99 2.80 2dinA17 ALA 56 H -0.23 0.68 -0.22 -0.55 8.40 8.08 2dinA17 ALA 56 HA -0.10 -0.01 0.44 -0.75 4.34 3.92 2dinA17 ALA 56 HB3 -0.10 0.01 0.05 -0.04 1.41 1.34 2dinA17 ALA 57 H -0.13 0.40 -0.10 -0.55 8.40 8.03 2dinA17 ALA 57 HA -0.06 -0.06 0.43 -0.75 4.34 3.90 2dinA17 ALA 57 HB3 -0.08 -0.00 0.14 -0.04 1.41 1.43 2dinA17 GLN 58 H -0.10 0.64 -0.01 -0.55 8.47 8.46 2dinA17 GLN 58 HA -0.05 -0.02 0.39 -0.75 4.36 3.93 2dinA17 GLN 58 HB2 -0.05 -0.09 0.00 -0.04 2.15 1.98 2dinA17 GLN 58 HB3 -0.07 -0.06 0.07 -0.04 2.02 1.92 2dinA17 GLN 58 HG2 -0.14 0.16 0.22 -0.04 2.40 2.60 2dinA17 GLN 58 HG3 -0.08 0.04 -0.01 -0.04 2.39 2.30 2dinA17 GLN 58 HE21 -0.14 0.05 -0.26 -0.04 6.97 6.58 2dinA17 GLN 58 HE22 -0.08 -0.06 -0.06 -0.04 7.69 7.45 2dinA17 ARG 59 H -0.08 0.42 -0.21 -0.55 8.46 8.03 2dinA17 ARG 59 HA -0.04 -0.18 0.35 -0.75 4.34 3.71 2dinA17 ARG 59 HB2 -0.06 0.13 0.21 -0.04 1.90 2.13 2dinA17 ARG 59 HB3 -0.05 0.19 0.06 -0.04 1.80 1.96 2dinA17 ARG 59 HG2 -0.02 0.06 -0.01 -0.04 1.67 1.66 2dinA17 ARG 59 HG3 -0.03 -0.12 0.07 -0.04 1.67 1.55 2dinA17 ARG 59 HD2 -0.03 -0.09 -0.00 -0.04 3.22 3.06 2dinA17 ARG 59 HD3 -0.03 0.07 0.01 -0.04 3.22 3.22 2dinA17 ASP 60 H -0.02 -0.05 0.16 -0.55 8.40 7.94 2dinA17 ASP 60 HA -0.02 0.12 0.46 -0.75 4.63 4.43 2dinA17 ASP 60 HB2 -0.01 -0.00 0.03 -0.04 2.71 2.68 2dinA17 ASP 60 HB3 -0.01 -0.07 0.17 -0.04 2.70 2.75 2dinA17 SER 61 H -0.01 0.07 0.17 -0.55 8.46 8.14 2dinA17 SER 61 HA -0.01 0.01 0.34 -0.75 4.49 4.07 2dinA17 SER 61 HB2 -0.01 -0.01 0.17 -0.04 3.95 4.07 2dinA17 SER 61 HB3 -0.01 -0.07 0.06 -0.04 3.93 3.88 2dinA17 GLY 62 H -0.02 0.04 -0.35 -0.55 8.43 7.55 2dinA17 GLY 62 HA2 -0.02 0.13 0.83 -0.51 4.01 4.44 2dinA17 GLY 62 HA3 -0.03 0.26 0.29 -0.51 4.01 4.02 2dinA17 PRO 63 HA -0.01 0.07 0.38 -0.51 4.44 4.37 2dinA17 PRO 63 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.25 2dinA17 PRO 63 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 2dinA17 PRO 63 HG2 -0.02 0.01 -0.03 -0.04 2.03 1.95 2dinA17 PRO 63 HG3 -0.01 -0.01 0.05 -0.04 2.03 2.02 2dinA17 PRO 63 HD2 -0.03 0.17 0.20 -0.04 3.68 3.99 2dinA17 PRO 63 HD3 -0.02 0.17 0.22 -0.04 3.65 3.98 2dinA17 SER 64 H -0.03 0.05 -0.74 -0.55 8.46 7.19 2dinA17 SER 64 HA -0.03 -0.06 0.30 -0.75 4.49 3.95 2dinA17 SER 64 HB2 -0.03 -0.08 0.04 -0.04 3.95 3.83 2dinA17 SER 64 HB3 -0.04 0.04 0.16 -0.04 3.93 4.04 2dinA17 SER 65 H -0.02 0.17 0.22 -0.55 8.46 8.28 2dinA17 SER 65 HA -0.01 0.14 0.55 -0.75 4.49 4.41 2dinA17 SER 65 HB2 -0.01 0.25 -0.24 -0.04 3.95 3.90 2dinA17 SER 65 HB3 -0.01 -0.06 -0.06 -0.04 3.93 3.76 2dinA17 GLY 66 H -0.01 0.17 0.06 -0.55 8.43 8.10 2dinA17 GLY 66 HA2 -0.01 0.04 0.21 -0.51 4.01 3.73 2dinA17 GLY 66 HA3 -0.01 0.15 0.36 -0.51 4.01 4.00