============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 8 0.840 -2.131 6.164 -4.943 -99.200 -91.000 TRP 11 1.040 0.343 8.173 -0.462 -99.200 -91.000 TRP6 11 1.020 -1.700 6.997 -0.363 -99.200 -91.000 TYR 41 0.840 -10.013 0.231 -5.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2do5A12 GLY -6 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.60 2do5A12 GLY -6 HA3 -0.00 -0.03 0.11 -0.51 4.01 3.58 2do5A12 SER -5 H -0.00 0.13 0.05 -0.55 8.46 8.09 2do5A12 SER -5 HA -0.00 0.15 0.96 -0.75 4.49 4.85 2do5A12 SER -5 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.94 2do5A12 SER -5 HB3 -0.00 0.07 -0.01 -0.04 3.93 3.95 2do5A12 SER -4 H -0.00 0.13 0.12 -0.55 8.46 8.16 2do5A12 SER -4 HA -0.00 0.06 0.39 -0.75 4.49 4.18 2do5A12 SER -4 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2do5A12 SER -4 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.92 2do5A12 GLY -3 H -0.01 0.14 0.22 -0.55 8.43 8.23 2do5A12 GLY -3 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.78 2do5A12 GLY -3 HA3 -0.01 0.21 0.90 -0.51 4.01 4.60 2do5A12 SER -2 H -0.02 0.22 0.15 -0.55 8.46 8.27 2do5A12 SER -2 HA -0.03 0.13 0.71 -0.75 4.49 4.54 2do5A12 SER -2 HB2 -0.02 0.06 -0.17 -0.04 3.95 3.77 2do5A12 SER -2 HB3 -0.03 -0.06 -0.01 -0.04 3.93 3.79 2do5A12 SER -1 H -0.06 0.15 0.14 -0.55 8.46 8.16 2do5A12 SER -1 HA -0.09 0.12 0.70 -0.75 4.49 4.47 2do5A12 SER -1 HB2 -0.13 0.01 0.08 -0.04 3.95 3.87 2do5A12 SER -1 HB3 -0.06 0.03 0.07 -0.04 3.93 3.93 2do5A12 GLY 0 H -0.25 0.27 0.25 -0.55 8.43 8.16 2do5A12 GLY 0 HA2 -0.49 0.10 0.30 -0.51 4.01 3.42 2do5A12 GLY 0 HA3 -0.24 0.10 0.51 -0.51 4.01 3.87 2do5A12 TYR 1 H -0.28 0.22 0.07 -0.55 8.29 7.75 2do5A12 TYR 1 HA -0.92 0.21 0.89 -0.75 4.56 3.98 2do5A12 TYR 1 HB2 -0.39 0.02 0.14 -0.04 3.06 2.79 2do5A12 TYR 1 HB3 -0.88 0.00 0.16 -0.04 2.98 2.22 2do5A12 TYR 1 HD2 -1.52 0.02 -0.01 -0.04 7.15 5.61 2do5A12 TYR 1 HE2 -0.27 0.14 -0.10 -0.04 6.85 6.58 2do5A12 GLY 2 H -0.11 0.12 -0.34 -0.55 8.43 7.55 2do5A12 GLY 2 HA2 0.02 0.14 0.54 -0.51 4.01 4.20 2do5A12 GLY 2 HA3 0.00 0.04 0.25 -0.51 4.01 3.80 2do5A12 ALA 3 H 0.07 0.06 -0.00 -0.55 8.40 7.99 2do5A12 ALA 3 HA 0.10 0.06 0.33 -0.75 4.34 4.08 2do5A12 ALA 3 HB3 0.15 0.01 0.04 -0.04 1.41 1.57 2do5A12 TRP 4 H 0.49 -0.09 -0.60 -0.55 7.97 7.23 2do5A12 TRP 4 HA 0.03 -0.02 0.28 -0.75 4.62 4.16 2do5A12 TRP 4 HB2 0.08 0.21 -0.13 -0.04 3.23 3.36 2do5A12 TRP 4 HB3 0.04 -0.06 -0.04 -0.04 3.23 3.12 2do5A12 TRP 4 HD1 0.07 -0.12 -0.04 -0.04 7.22 7.09 2do5A12 TRP 4 HE1 0.10 0.02 0.05 -0.04 10.20 10.33 2do5A12 TRP 4 HE3 -0.04 -0.06 -0.13 -0.04 7.59 7.32 2do5A12 TRP 4 HZ2 0.20 0.07 -0.05 -0.04 7.44 7.62 2do5A12 TRP 4 HZ3 -0.16 0.03 -0.10 -0.04 7.13 6.86 2do5A12 TRP 4 HH2 -0.00 0.08 -0.24 -0.04 7.19 6.99 2do5A12 ALA 5 H 0.08 0.06 0.19 -0.55 8.40 8.18 2do5A12 ALA 5 HA 0.09 0.29 0.88 -0.75 4.34 4.85 2do5A12 ALA 5 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2do5A12 ALA 6 H 0.05 0.24 0.18 -0.55 8.40 8.33 2do5A12 ALA 6 HA 0.06 0.08 0.33 -0.75 4.34 4.06 2do5A12 ALA 6 HB3 0.03 0.04 0.12 -0.04 1.41 1.55 2do5A12 GLN 7 H 0.02 0.07 -0.27 -0.55 8.47 7.75 2do5A12 GLN 7 HA 0.00 0.08 0.37 -0.75 4.36 4.06 2do5A12 GLN 7 HB2 -0.01 0.03 0.07 -0.04 2.15 2.20 2do5A12 GLN 7 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.96 2do5A12 GLN 7 HG2 -0.04 0.03 -0.27 -0.04 2.40 2.08 2do5A12 GLN 7 HG3 -0.02 0.01 0.01 -0.04 2.39 2.35 2do5A12 GLN 7 HE21 -0.04 0.01 -0.06 -0.04 6.97 6.84 2do5A12 GLN 7 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.62 2do5A12 GLU 8 H -0.01 0.07 -0.20 -0.55 8.60 7.91 2do5A12 GLU 8 HA -0.10 0.06 0.38 -0.75 4.29 3.87 2do5A12 GLU 8 HB2 -0.02 -0.00 0.25 -0.04 2.09 2.28 2do5A12 GLU 8 HB3 -0.35 0.05 0.01 -0.04 1.99 1.66 2do5A12 GLU 8 HG2 -0.23 0.06 0.03 -0.04 2.34 2.15 2do5A12 GLU 8 HG3 -0.13 -0.06 0.08 -0.04 2.34 2.19 2do5A12 LEU 9 H 0.15 0.46 -0.12 -0.55 8.37 8.31 2do5A12 LEU 9 HA 0.28 0.03 0.31 -0.75 4.35 4.21 2do5A12 LEU 9 HB2 0.10 0.03 0.04 -0.04 1.64 1.77 2do5A12 LEU 9 HB3 0.07 -0.01 -0.09 -0.04 1.64 1.57 2do5A12 LEU 9 HG 0.33 -0.02 -0.19 -0.04 1.64 1.72 2do5A12 LEU 9 HD13 0.10 0.01 -0.13 -0.04 0.93 0.87 2do5A12 LEU 9 HD23 0.18 -0.00 -0.05 -0.04 0.89 0.97 2do5A12 GLN 10 H 0.05 0.63 -0.09 -0.55 8.47 8.51 2do5A12 GLN 10 HA 0.01 -0.03 0.33 -0.75 4.36 3.92 2do5A12 GLN 10 HB2 0.01 0.08 0.18 -0.04 2.15 2.38 2do5A12 GLN 10 HB3 0.00 -0.02 -0.00 -0.04 2.02 1.96 2do5A12 GLN 10 HG2 0.01 -0.01 0.05 -0.04 2.40 2.40 2do5A12 GLN 10 HG3 0.02 0.06 0.05 -0.04 2.39 2.48 2do5A12 GLN 10 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2do5A12 GLN 10 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2do5A12 ALA 11 H -0.00 0.58 -0.08 -0.55 8.40 8.35 2do5A12 ALA 11 HA -0.02 -0.04 0.33 -0.75 4.34 3.86 2do5A12 ALA 11 HB3 -0.04 0.05 0.10 -0.04 1.41 1.48 2do5A12 LYS 12 H 0.00 0.49 -0.16 -0.55 8.42 8.19 2do5A12 LYS 12 HA -0.03 -0.01 0.37 -0.75 4.32 3.90 2do5A12 LYS 12 HB2 0.08 0.14 0.19 -0.04 1.87 2.24 2do5A12 LYS 12 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.70 2do5A12 LYS 12 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 2do5A12 LYS 12 HG3 0.26 -0.05 -0.04 -0.04 1.46 1.58 2do5A12 LYS 12 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2do5A12 LYS 12 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 2do5A12 LYS 12 HE2 0.23 0.01 -0.13 -0.04 2.99 3.06 2do5A12 LYS 12 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.91 2do5A12 LEU 13 H -0.01 0.60 0.01 -0.55 8.37 8.42 2do5A12 LEU 13 HA -0.08 -0.02 0.32 -0.75 4.35 3.82 2do5A12 LEU 13 HB2 -0.02 0.02 0.12 -0.04 1.64 1.72 2do5A12 LEU 13 HB3 -0.03 -0.04 -0.18 -0.04 1.64 1.35 2do5A12 LEU 13 HG -0.02 0.26 -0.02 -0.04 1.64 1.83 2do5A12 LEU 13 HD13 -0.01 -0.04 -0.13 -0.04 0.93 0.71 2do5A12 LEU 13 HD23 -0.08 -0.02 -0.05 -0.04 0.89 0.70 2do5A12 ALA 14 H -0.02 0.56 0.05 -0.55 8.40 8.44 2do5A12 ALA 14 HA -0.01 0.10 0.41 -0.75 4.34 4.08 2do5A12 ALA 14 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 2do5A12 GLU 15 H -0.03 0.61 -0.38 -0.55 8.60 8.25 2do5A12 GLU 15 HA -0.02 -0.05 0.47 -0.75 4.29 3.94 2do5A12 GLU 15 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.13 2do5A12 GLU 15 HB3 -0.03 0.17 0.26 -0.04 1.99 2.34 2do5A12 GLU 15 HG2 -0.02 0.00 -0.15 -0.04 2.34 2.12 2do5A12 GLU 15 HG3 -0.02 -0.06 0.07 -0.04 2.34 2.29 2do5A12 ILE 16 H -0.05 0.71 0.08 -0.55 8.25 8.44 2do5A12 ILE 16 HA -0.03 0.04 0.56 -0.75 4.18 3.99 2do5A12 ILE 16 HB -0.12 -0.07 0.12 -0.04 1.89 1.79 2do5A12 ILE 16 HG12 -0.11 0.20 0.18 -0.04 1.49 1.72 2do5A12 ILE 16 HG13 -0.08 -0.01 -0.14 -0.04 1.21 0.94 2do5A12 ILE 16 HG23 -0.17 0.01 -0.00 -0.04 0.93 0.72 2do5A12 ILE 16 HD13 -0.28 -0.05 -0.08 -0.04 0.88 0.43 2do5A12 GLY 17 H -0.02 0.28 -0.71 -0.55 8.43 7.43 2do5A12 GLY 17 HA2 -0.00 0.04 0.26 -0.51 4.01 3.79 2do5A12 GLY 17 HA3 0.00 0.06 0.62 -0.51 4.01 4.18 2do5A12 ALA 18 H -0.02 0.61 -0.12 -0.55 8.40 8.33 2do5A12 ALA 18 HA 0.00 0.21 0.79 -0.75 4.34 4.58 2do5A12 ALA 18 HB3 -0.02 0.01 -0.09 -0.04 1.41 1.26 2do5A12 PRO 19 HA -0.00 0.05 0.41 -0.51 4.44 4.38 2do5A12 PRO 19 HB2 0.00 -0.07 0.02 -0.04 2.28 2.20 2do5A12 PRO 19 HB3 0.00 0.06 0.07 -0.04 2.02 2.12 2do5A12 PRO 19 HG2 0.00 -0.00 0.14 -0.04 2.03 2.13 2do5A12 PRO 19 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2do5A12 PRO 19 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 2do5A12 PRO 19 HD3 0.01 0.24 0.18 -0.04 3.65 4.03 2do5A12 ILE 20 H -0.00 0.19 0.14 -0.55 8.25 8.02 2do5A12 ILE 20 HA -0.00 0.13 0.45 -0.75 4.18 4.01 2do5A12 ILE 20 HB 0.00 -0.03 0.18 -0.04 1.89 2.00 2do5A12 ILE 20 HG12 -0.00 0.03 0.10 -0.04 1.49 1.57 2do5A12 ILE 20 HG13 0.00 -0.01 -0.00 -0.04 1.21 1.16 2do5A12 ILE 20 HG23 -0.00 0.01 0.06 -0.04 0.93 0.96 2do5A12 ILE 20 HD13 0.00 -0.01 0.03 -0.04 0.88 0.87 2do5A12 GLN 21 H 0.00 0.53 -0.66 -0.55 8.47 7.80 2do5A12 GLN 21 HA 0.00 0.16 0.79 -0.75 4.36 4.56 2do5A12 GLN 21 HB2 0.00 -0.06 0.05 -0.04 2.15 2.10 2do5A12 GLN 21 HB3 0.00 -0.02 -0.08 -0.04 2.02 1.88 2do5A12 GLN 21 HG2 0.00 0.05 -0.05 -0.04 2.40 2.37 2do5A12 GLN 21 HG3 0.00 0.00 -0.25 -0.04 2.39 2.11 2do5A12 GLN 21 HE21 0.00 0.02 -0.06 -0.04 6.97 6.89 2do5A12 GLN 21 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 2do5A12 GLY 22 H 0.00 0.08 0.12 -0.55 8.43 8.09 2do5A12 GLY 22 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 2do5A12 GLY 22 HA3 0.00 0.17 0.68 -0.51 4.01 4.36 2do5A12 ASN 23 H 0.01 0.07 0.16 -0.55 8.53 8.22 2do5A12 ASN 23 HA 0.01 0.26 0.70 -0.75 4.76 4.98 2do5A12 ASN 23 HB2 0.01 0.09 0.10 -0.04 2.88 3.03 2do5A12 ASN 23 HB3 0.01 -0.08 0.08 -0.04 2.79 2.76 2do5A12 ASN 23 HD21 0.01 0.08 0.07 -0.04 7.03 7.15 2do5A12 ASN 23 HD22 0.01 0.06 0.08 -0.04 7.74 7.85 2do5A12 ARG 24 H 0.02 0.20 0.15 -0.55 8.46 8.27 2do5A12 ARG 24 HA 0.03 0.09 0.33 -0.75 4.34 4.04 2do5A12 ARG 24 HB2 0.03 0.03 0.17 -0.04 1.90 2.09 2do5A12 ARG 24 HB3 0.02 -0.07 0.14 -0.04 1.80 1.85 2do5A12 ARG 24 HG2 0.03 -0.00 -0.22 -0.04 1.67 1.44 2do5A12 ARG 24 HG3 0.05 0.03 0.03 -0.04 1.67 1.74 2do5A12 ARG 24 HD2 0.05 0.20 0.03 -0.04 3.22 3.46 2do5A12 ARG 24 HD3 0.04 -0.03 0.04 -0.04 3.22 3.22 2do5A12 GLU 25 H 0.01 0.06 -0.23 -0.55 8.60 7.90 2do5A12 GLU 25 HA 0.01 0.07 0.34 -0.75 4.29 3.96 2do5A12 GLU 25 HB2 0.01 -0.08 0.05 -0.04 2.09 2.03 2do5A12 GLU 25 HB3 0.01 0.07 -0.02 -0.04 1.99 2.01 2do5A12 GLU 25 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 2do5A12 GLU 25 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2do5A12 GLU 26 H 0.01 0.01 -0.22 -0.55 8.60 7.86 2do5A12 GLU 26 HA 0.00 0.02 0.37 -0.75 4.29 3.93 2do5A12 GLU 26 HB2 0.01 0.12 0.13 -0.04 2.09 2.30 2do5A12 GLU 26 HB3 0.00 0.10 0.04 -0.04 1.99 2.10 2do5A12 GLU 26 HG2 0.01 -0.09 0.12 -0.04 2.34 2.34 2do5A12 GLU 26 HG3 0.01 -0.14 0.17 -0.04 2.34 2.33 2do5A12 LEU 27 H 0.01 0.48 -0.21 -0.55 8.37 8.11 2do5A12 LEU 27 HA -0.01 0.06 0.30 -0.75 4.35 3.95 2do5A12 LEU 27 HB2 0.02 0.06 0.07 -0.04 1.64 1.75 2do5A12 LEU 27 HB3 0.01 -0.05 -0.09 -0.04 1.64 1.47 2do5A12 LEU 27 HG 0.01 0.09 -0.35 -0.04 1.64 1.35 2do5A12 LEU 27 HD13 0.03 -0.05 -0.14 -0.04 0.93 0.73 2do5A12 LEU 27 HD23 0.01 0.03 -0.20 -0.04 0.89 0.68 2do5A12 VAL 28 H 0.01 0.61 -0.10 -0.55 8.24 8.20 2do5A12 VAL 28 HA -0.04 -0.02 0.34 -0.75 4.13 3.66 2do5A12 VAL 28 HB 0.01 0.12 0.12 -0.04 2.12 2.33 2do5A12 VAL 28 HG13 0.02 -0.05 -0.14 -0.04 0.97 0.76 2do5A12 VAL 28 HG23 0.02 0.01 -0.06 -0.04 0.95 0.87 2do5A12 GLU 29 H 0.00 0.56 -0.14 -0.55 8.60 8.47 2do5A12 GLU 29 HA 0.01 -0.05 0.38 -0.75 4.29 3.88 2do5A12 GLU 29 HB2 0.00 -0.02 0.12 -0.04 2.09 2.15 2do5A12 GLU 29 HB3 0.00 0.17 0.20 -0.04 1.99 2.32 2do5A12 GLU 29 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.27 2do5A12 GLU 29 HG3 0.01 0.01 -0.21 -0.04 2.34 2.11 2do5A12 ARG 30 H -0.00 0.64 -0.05 -0.55 8.46 8.49 2do5A12 ARG 30 HA 0.01 -0.03 0.37 -0.75 4.34 3.94 2do5A12 ARG 30 HB2 -0.01 0.04 0.12 -0.04 1.90 2.02 2do5A12 ARG 30 HB3 -0.03 0.07 0.16 -0.04 1.80 1.96 2do5A12 ARG 30 HG2 0.00 -0.03 -0.12 -0.04 1.67 1.48 2do5A12 ARG 30 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 2do5A12 ARG 30 HD2 -0.02 -0.02 -0.07 -0.04 3.22 3.06 2do5A12 ARG 30 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.10 2do5A12 LEU 31 H -0.08 0.55 -0.07 -0.55 8.37 8.23 2do5A12 LEU 31 HA -0.12 0.02 0.38 -0.75 4.35 3.87 2do5A12 LEU 31 HB2 -0.37 0.14 0.16 -0.04 1.64 1.53 2do5A12 LEU 31 HB3 -0.80 -0.05 -0.02 -0.04 1.64 0.73 2do5A12 LEU 31 HG -0.18 0.02 0.02 -0.04 1.64 1.46 2do5A12 LEU 31 HD13 -0.40 -0.01 -0.04 -0.04 0.93 0.44 2do5A12 LEU 31 HD23 -0.27 -0.00 -0.02 -0.04 0.89 0.55 2do5A12 GLN 32 H 0.03 0.60 -0.11 -0.55 8.47 8.44 2do5A12 GLN 32 HA 0.20 -0.03 0.40 -0.75 4.36 4.17 2do5A12 GLN 32 HB2 0.05 0.17 0.23 -0.04 2.15 2.55 2do5A12 GLN 32 HB3 0.04 -0.04 -0.00 -0.04 2.02 1.97 2do5A12 GLN 32 HG2 0.22 -0.02 0.04 -0.04 2.40 2.59 2do5A12 GLN 32 HG3 0.02 -0.05 -0.01 -0.04 2.39 2.31 2do5A12 GLN 32 HE21 -0.36 -0.17 -0.00 -0.04 6.97 6.39 2do5A12 GLN 32 HE22 -0.23 0.03 -0.07 -0.04 7.69 7.39 2do5A12 SER 33 H 0.04 0.72 -0.13 -0.55 8.46 8.55 2do5A12 SER 33 HA 0.03 -0.02 0.46 -0.75 4.49 4.21 2do5A12 SER 33 HB2 0.02 -0.07 0.08 -0.04 3.95 3.94 2do5A12 SER 33 HB3 0.03 0.03 0.11 -0.04 3.93 4.05 2do5A12 TYR 34 H 0.15 0.55 -0.08 -0.55 8.29 8.36 2do5A12 TYR 34 HA -0.00 0.03 0.47 -0.75 4.56 4.30 2do5A12 TYR 34 HB2 -0.02 -0.01 0.08 -0.04 3.06 3.07 2do5A12 TYR 34 HB3 -0.03 0.12 0.14 -0.04 2.98 3.16 2do5A12 TYR 34 HD2 -0.00 0.04 -0.31 -0.04 7.15 6.84 2do5A12 TYR 34 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 2do5A12 THR 35 H 0.16 0.36 -0.40 -0.55 8.28 7.86 2do5A12 THR 35 HA 0.18 0.10 0.50 -0.75 4.39 4.42 2do5A12 THR 35 HB 0.13 0.13 0.13 -0.04 4.32 4.67 2do5A12 THR 35 HG23 0.10 -0.07 -0.21 -0.04 1.22 1.00 2do5A12 ARG 36 H 0.04 0.43 -0.13 -0.55 8.46 8.25 2do5A12 ARG 36 HA 0.00 0.08 0.49 -0.75 4.34 4.16 2do5A12 ARG 36 HB2 0.01 0.07 0.13 -0.04 1.90 2.07 2do5A12 ARG 36 HB3 -0.00 0.02 0.11 -0.04 1.80 1.89 2do5A12 ARG 36 HG2 -0.01 0.02 -0.11 -0.04 1.67 1.54 2do5A12 ARG 36 HG3 -0.00 -0.02 0.00 -0.04 1.67 1.61 2do5A12 ARG 36 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 2do5A12 ARG 36 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2do5A12 GLN 37 H -0.03 0.53 0.05 -0.55 8.47 8.47 2do5A12 GLN 37 HA -0.05 -0.02 0.32 -0.75 4.36 3.85 2do5A12 GLN 37 HB2 -0.09 -0.04 0.05 -0.04 2.15 2.02 2do5A12 GLN 37 HB3 -0.06 0.04 0.14 -0.04 2.02 2.10 2do5A12 GLN 37 HG2 -0.19 -0.01 0.11 -0.04 2.40 2.27 2do5A12 GLN 37 HG3 -0.30 0.03 -0.11 -0.04 2.39 1.96 2do5A12 GLN 37 HE21 -0.60 0.02 -0.00 -0.04 6.97 6.35 2do5A12 GLN 37 HE22 -0.23 -0.03 0.00 -0.04 7.69 7.40 2do5A12 THR 38 H -0.13 0.05 -0.78 -0.55 8.28 6.87 2do5A12 THR 38 HA -0.08 0.16 0.91 -0.75 4.39 4.63 2do5A12 THR 38 HB -0.10 -0.03 0.02 -0.04 4.32 4.17 2do5A12 THR 38 HG23 -0.35 0.03 -0.11 -0.04 1.22 0.75 2do5A12 GLY 39 H -0.04 0.19 0.04 -0.55 8.43 8.08 2do5A12 GLY 39 HA2 0.01 0.06 0.41 -0.51 4.01 3.98 2do5A12 GLY 39 HA3 -0.00 0.13 0.91 -0.51 4.01 4.54 2do5A12 ILE 40 H 0.03 0.07 0.10 -0.55 8.25 7.91 2do5A12 ILE 40 HA 0.06 0.13 0.84 -0.75 4.18 4.45 2do5A12 ILE 40 HB 0.12 -0.01 0.12 -0.04 1.89 2.09 2do5A12 ILE 40 HG12 0.04 0.01 -0.06 -0.04 1.49 1.45 2do5A12 ILE 40 HG13 0.02 0.00 -0.27 -0.04 1.21 0.93 2do5A12 ILE 40 HG23 0.11 -0.00 -0.17 -0.04 0.93 0.83 2do5A12 ILE 40 HD13 0.04 -0.00 -0.04 -0.04 0.88 0.84 2do5A12 VAL 41 H 0.07 0.20 0.10 -0.55 8.24 8.06 2do5A12 VAL 41 HA 0.13 0.01 0.39 -0.75 4.13 3.91 2do5A12 VAL 41 HB 0.07 -0.01 0.08 -0.04 2.12 2.22 2do5A12 VAL 41 HG13 0.08 0.01 -0.21 -0.04 0.97 0.81 2do5A12 VAL 41 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 2do5A12 LEU 42 H 0.25 0.10 0.13 -0.55 8.37 8.30 2do5A12 LEU 42 HA 0.16 0.12 0.63 -0.75 4.35 4.49 2do5A12 LEU 42 HB2 0.18 -0.08 0.10 -0.04 1.64 1.80 2do5A12 LEU 42 HB3 0.20 0.05 -0.05 -0.04 1.64 1.79 2do5A12 LEU 42 HG 0.12 0.07 0.04 -0.04 1.64 1.82 2do5A12 LEU 42 HD13 -0.19 -0.01 -0.03 -0.04 0.93 0.65 2do5A12 LEU 42 HD23 0.05 0.02 -0.11 -0.04 0.89 0.81 2do5A12 ASN 43 H 0.15 0.19 0.13 -0.55 8.53 8.45 2do5A12 ASN 43 HA 0.23 -0.02 0.47 -0.75 4.76 4.69 2do5A12 ASN 43 HB2 0.08 0.03 0.08 -0.04 2.88 3.02 2do5A12 ASN 43 HB3 0.08 -0.00 0.04 -0.04 2.79 2.87 2do5A12 ASN 43 HD21 0.06 -0.01 0.06 -0.04 7.03 7.11 2do5A12 ASN 43 HD22 0.06 0.02 0.04 -0.04 7.74 7.82 2do5A12 ARG 44 H 0.27 0.04 0.16 -0.55 8.46 8.37 2do5A12 ARG 44 HA -0.47 0.01 0.31 -0.75 4.34 3.43 2do5A12 ARG 44 HB2 0.01 -0.05 0.11 -0.04 1.90 1.92 2do5A12 ARG 44 HB3 -0.26 0.12 0.01 -0.04 1.80 1.63 2do5A12 ARG 44 HG2 -0.69 -0.05 0.06 -0.04 1.67 0.96 2do5A12 ARG 44 HG3 0.61 0.01 0.11 -0.04 1.67 2.36 2do5A12 ARG 44 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 2do5A12 ARG 44 HD3 0.22 -0.06 0.02 -0.04 3.22 3.36 2do5A12 PRO 45 HA -0.12 0.13 0.44 -0.51 4.44 4.38 2do5A12 PRO 45 HB2 -0.17 0.01 -0.07 -0.04 2.28 2.01 2do5A12 PRO 45 HB3 -0.18 0.07 0.08 -0.04 2.02 1.95 2do5A12 PRO 45 HG2 -0.38 -0.03 0.02 -0.04 2.03 1.59 2do5A12 PRO 45 HG3 -0.43 0.03 0.05 -0.04 2.03 1.63 2do5A12 PRO 45 HD2 -1.01 0.00 0.19 -0.04 3.68 2.82 2do5A12 PRO 45 HD3 -0.98 0.16 0.11 -0.04 3.65 2.89 2do5A12 SER 46 H -0.08 0.17 0.11 -0.55 8.46 8.11 2do5A12 SER 46 HA -0.08 0.16 0.95 -0.75 4.49 4.77 2do5A12 SER 46 HB2 -0.04 -0.02 0.17 -0.04 3.95 4.02 2do5A12 SER 46 HB3 -0.04 0.02 0.03 -0.04 3.93 3.90 2do5A12 GLY 47 H -0.07 0.18 0.03 -0.55 8.43 8.02 2do5A12 GLY 47 HA2 -0.04 0.19 0.87 -0.51 4.01 4.52 2do5A12 GLY 47 HA3 -0.06 -0.00 0.30 -0.51 4.01 3.74 2do5A12 PRO 48 HA -0.02 0.07 0.41 -0.51 4.44 4.39 2do5A12 PRO 48 HB2 -0.02 0.12 0.06 -0.04 2.28 2.39 2do5A12 PRO 48 HB3 -0.02 0.02 0.12 -0.04 2.02 2.09 2do5A12 PRO 48 HG2 -0.03 0.04 -0.05 -0.04 2.03 1.95 2do5A12 PRO 48 HG3 -0.02 0.04 0.05 -0.04 2.03 2.05 2do5A12 PRO 48 HD2 -0.04 0.06 0.15 -0.04 3.68 3.81 2do5A12 PRO 48 HD3 -0.03 0.15 0.16 -0.04 3.65 3.88 2do5A12 SER 49 H -0.02 0.09 0.14 -0.55 8.46 8.13 2do5A12 SER 49 HA -0.02 0.09 0.55 -0.75 4.49 4.35 2do5A12 SER 49 HB2 -0.01 0.02 0.11 -0.04 3.95 4.02 2do5A12 SER 49 HB3 -0.01 -0.07 -0.04 -0.04 3.93 3.76 2do5A12 SER 50 H -0.02 0.06 0.17 -0.55 8.46 8.13 2do5A12 SER 50 HA -0.02 0.21 0.76 -0.75 4.49 4.69 2do5A12 SER 50 HB2 -0.01 0.02 -0.01 -0.04 3.95 3.91 2do5A12 SER 50 HB3 -0.03 0.04 0.02 -0.04 3.93 3.92 2do5A12 GLY 51 H -0.01 -0.02 0.04 -0.55 8.43 7.88 2do5A12 GLY 51 HA2 -0.01 0.12 0.13 -0.51 4.01 3.74 2do5A12 GLY 51 HA3 -0.01 0.15 0.27 -0.51 4.01 3.91