============================================================================= 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. PHE 27 1.000 -5.540 1.233 -4.578 -99.200 -91.000 TYR 31 0.840 -13.837 -4.403 -1.835 -99.200 -91.000 HIS 47 0.900 -3.924 -3.253 5.545 -99.200 -91.000 TRP 51 1.040 1.336 -2.620 6.490 -99.200 -91.000 TRP6 51 1.020 1.550 -0.815 5.003 -99.200 -91.000 PHE 52 1.000 0.862 -12.186 3.127 -99.200 -91.000 HIS 59 0.900 4.346 -2.524 -11.219 -99.200 -91.000 TYR 71 0.840 -7.280 23.074 8.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1du2A12 MET 1 H 0.00 0.00 0.10 -0.55 8.47 8.03 1du2A12 MET 1 HA 0.00 -0.06 0.17 -0.75 4.52 3.89 1du2A12 MET 1 HB2 0.01 -0.06 -0.03 -0.04 2.15 2.02 1du2A12 MET 1 HB3 0.00 -0.01 0.03 -0.04 2.03 2.02 1du2A12 MET 1 HG2 0.00 0.01 0.03 -0.04 2.63 2.63 1du2A12 MET 1 HG3 0.00 -0.02 -0.18 -0.04 2.56 2.32 1du2A12 MET 1 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 1du2A12 LEU 2 H 0.01 0.16 -0.04 -0.55 8.37 7.95 1du2A12 LEU 2 HA 0.00 0.03 0.42 -0.75 4.35 4.05 1du2A12 LEU 2 HB2 0.00 0.05 -0.47 -0.04 1.64 1.19 1du2A12 LEU 2 HB3 0.00 -0.02 0.00 -0.04 1.64 1.58 1du2A12 LEU 2 HG 0.00 -0.04 0.03 -0.04 1.64 1.60 1du2A12 LEU 2 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1du2A12 LEU 2 HD23 0.00 -0.01 0.15 -0.04 0.89 0.99 1du2A12 LYS 3 H 0.01 0.34 0.19 -0.55 8.42 8.40 1du2A12 LYS 3 HA 0.01 0.13 0.38 -0.75 4.32 4.08 1du2A12 LYS 3 HB2 0.01 -0.04 -0.44 -0.04 1.87 1.36 1du2A12 LYS 3 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 1du2A12 LYS 3 HG2 0.01 0.01 0.14 -0.04 1.46 1.58 1du2A12 LYS 3 HG3 0.01 0.12 0.13 -0.04 1.46 1.68 1du2A12 LYS 3 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1du2A12 LYS 3 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1du2A12 LYS 3 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1du2A12 LYS 3 HE3 0.01 0.04 0.02 -0.04 2.99 3.01 1du2A12 ASN 4 H 0.01 0.17 -0.05 -0.55 8.53 8.11 1du2A12 ASN 4 HA 0.01 0.05 0.39 -0.75 4.76 4.45 1du2A12 ASN 4 HB2 0.01 0.15 -0.27 -0.04 2.88 2.73 1du2A12 ASN 4 HB3 0.01 -0.00 0.13 -0.04 2.79 2.89 1du2A12 ASN 4 HD21 0.01 0.14 0.20 -0.04 7.03 7.34 1du2A12 ASN 4 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 1du2A12 LEU 5 H 0.01 0.18 -0.04 -0.55 8.37 7.97 1du2A12 LEU 5 HA 0.02 0.07 0.39 -0.75 4.35 4.07 1du2A12 LEU 5 HB2 0.01 0.01 -0.41 -0.04 1.64 1.21 1du2A12 LEU 5 HB3 0.02 -0.00 0.17 -0.04 1.64 1.79 1du2A12 LEU 5 HG 0.02 -0.00 0.06 -0.04 1.64 1.67 1du2A12 LEU 5 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 1du2A12 LEU 5 HD23 0.02 0.04 0.15 -0.04 0.89 1.06 1du2A12 ALA 6 H 0.02 0.17 -0.07 -0.55 8.40 7.97 1du2A12 ALA 6 HA 0.03 -0.03 0.38 -0.75 4.34 3.96 1du2A12 ALA 6 HB3 0.02 0.02 -0.10 -0.04 1.41 1.31 1du2A12 LYS 7 H 0.02 0.09 0.11 -0.55 8.42 8.08 1du2A12 LYS 7 HA 0.00 0.21 0.66 -0.75 4.32 4.44 1du2A12 LYS 7 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 1du2A12 LYS 7 HB3 0.00 -0.09 0.09 -0.04 1.79 1.75 1du2A12 LYS 7 HG2 -0.01 -0.04 -0.14 -0.04 1.46 1.23 1du2A12 LYS 7 HG3 -0.00 0.09 -0.05 -0.04 1.46 1.45 1du2A12 LYS 7 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.62 1du2A12 LYS 7 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 1du2A12 LYS 7 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1du2A12 LYS 7 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 1du2A12 LEU 8 H 0.01 0.00 0.04 -0.55 8.37 7.87 1du2A12 LEU 8 HA -0.01 -0.11 0.34 -0.75 4.35 3.81 1du2A12 LEU 8 HB2 -0.00 0.27 -0.10 -0.04 1.64 1.77 1du2A12 LEU 8 HB3 -0.01 -0.08 -0.04 -0.04 1.64 1.47 1du2A12 LEU 8 HG 0.02 -0.15 -0.24 -0.04 1.64 1.23 1du2A12 LEU 8 HD13 0.01 0.05 -0.14 -0.04 0.93 0.81 1du2A12 LEU 8 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 1du2A12 ASP 9 H -0.03 0.04 0.03 -0.55 8.40 7.89 1du2A12 ASP 9 HA -0.02 0.36 0.70 -0.75 4.63 4.92 1du2A12 ASP 9 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.70 1du2A12 ASP 9 HB3 -0.04 -0.08 0.19 -0.04 2.70 2.73 1du2A12 GLN 10 H -0.03 0.21 -0.71 -0.55 8.47 7.40 1du2A12 GLN 10 HA -0.03 0.10 0.31 -0.75 4.36 3.98 1du2A12 GLN 10 HB2 -0.03 0.04 -0.29 -0.04 2.15 1.83 1du2A12 GLN 10 HB3 -0.04 0.17 0.37 -0.04 2.02 2.48 1du2A12 GLN 10 HG2 -0.03 0.02 -0.05 -0.04 2.40 2.30 1du2A12 GLN 10 HG3 -0.03 -0.06 0.04 -0.04 2.39 2.30 1du2A12 GLN 10 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.88 1du2A12 GLN 10 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.65 1du2A12 THR 11 H -0.05 0.60 -0.55 -0.55 8.28 7.72 1du2A12 THR 11 HA -0.09 0.15 0.43 -0.75 4.39 4.13 1du2A12 THR 11 HB -0.07 -0.06 0.06 -0.04 4.32 4.20 1du2A12 THR 11 HG23 -0.11 0.03 -0.12 -0.04 1.22 0.97 1du2A12 GLU 12 H -0.07 0.00 -0.24 -0.55 8.60 7.75 1du2A12 GLU 12 HA -0.17 0.20 0.48 -0.75 4.29 4.05 1du2A12 GLU 12 HB2 -0.04 0.01 0.11 -0.04 2.09 2.13 1du2A12 GLU 12 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.87 1du2A12 GLU 12 HG2 0.02 -0.03 0.17 -0.04 2.34 2.46 1du2A12 GLU 12 HG3 -0.00 0.15 0.10 -0.04 2.34 2.55 1du2A12 MET 13 H -0.07 0.25 -0.95 -0.55 8.47 7.16 1du2A12 MET 13 HA -0.02 0.11 0.56 -0.75 4.52 4.41 1du2A12 MET 13 HB2 -0.02 0.03 0.05 -0.04 2.15 2.17 1du2A12 MET 13 HB3 -0.03 -0.23 0.05 -0.04 2.03 1.78 1du2A12 MET 13 HG2 -0.03 -0.06 0.02 -0.04 2.63 2.51 1du2A12 MET 13 HG3 -0.06 0.12 -0.14 -0.04 2.56 2.44 1du2A12 MET 13 HE3 -0.03 0.00 -0.09 -0.04 2.10 1.94 1du2A12 ASP 14 H -0.12 0.34 -0.15 -0.55 8.40 7.92 1du2A12 ASP 14 HA -0.07 0.13 0.52 -0.75 4.63 4.45 1du2A12 ASP 14 HB2 -0.10 0.03 0.12 -0.04 2.71 2.72 1du2A12 ASP 14 HB3 -0.19 0.09 0.07 -0.04 2.70 2.64 1du2A12 LYS 15 H -0.31 0.14 -0.27 -0.55 8.42 7.42 1du2A12 LYS 15 HA -0.77 0.13 0.55 -0.75 4.32 3.47 1du2A12 LYS 15 HB2 -0.80 0.01 0.13 -0.04 1.87 1.17 1du2A12 LYS 15 HB3 -2.53 0.01 -0.06 -0.04 1.79 -0.83 1du2A12 LYS 15 HG2 -1.30 0.07 -0.10 -0.04 1.46 0.09 1du2A12 LYS 15 HG3 -3.54 -0.03 -0.11 -0.04 1.46 -2.26 1du2A12 LYS 15 HD2 -0.64 0.02 -0.12 -0.04 1.69 0.92 1du2A12 LYS 15 HD3 -0.61 -0.15 -0.40 -0.04 1.68 0.48 1du2A12 LYS 15 HE2 -0.33 0.19 0.07 -0.04 2.99 2.88 1du2A12 LYS 15 HE3 -0.42 -0.00 -0.04 -0.04 2.99 2.49 1du2A12 VAL 16 H -0.06 0.46 -0.05 -0.55 8.24 8.04 1du2A12 VAL 16 HA 0.35 0.01 0.29 -0.75 4.13 4.03 1du2A12 VAL 16 HB 0.05 0.28 0.25 -0.04 2.12 2.66 1du2A12 VAL 16 HG13 0.05 0.01 -0.17 -0.04 0.97 0.83 1du2A12 VAL 16 HG23 0.12 -0.02 0.06 -0.04 0.95 1.07 1du2A12 ASN 17 H 0.04 0.14 -0.98 -0.55 8.53 7.19 1du2A12 ASN 17 HA 0.07 0.05 0.36 -0.75 4.76 4.48 1du2A12 ASN 17 HB2 0.01 0.15 0.08 -0.04 2.88 3.08 1du2A12 ASN 17 HB3 0.03 0.02 0.12 -0.04 2.79 2.92 1du2A12 ASN 17 HD21 0.03 -0.02 0.01 -0.04 7.03 7.01 1du2A12 ASN 17 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.70 1du2A12 VAL 18 H 0.12 0.35 0.06 -0.55 8.24 8.22 1du2A12 VAL 18 HA 0.14 -0.01 0.36 -0.75 4.13 3.88 1du2A12 VAL 18 HB 0.59 0.04 0.10 -0.04 2.12 2.81 1du2A12 VAL 18 HG13 0.30 -0.01 0.02 -0.04 0.97 1.23 1du2A12 VAL 18 HG23 0.06 0.07 0.14 -0.04 0.95 1.18 1du2A12 ASP 19 H 0.42 0.47 -0.96 -0.55 8.40 7.78 1du2A12 ASP 19 HA -0.01 -0.08 0.20 -0.75 4.63 3.99 1du2A12 ASP 19 HB2 0.40 -0.08 -0.02 -0.04 2.71 2.97 1du2A12 ASP 19 HB3 0.12 0.16 0.04 -0.04 2.70 2.98 1du2A12 LEU 20 H 0.10 0.77 -0.03 -0.55 8.37 8.65 1du2A12 LEU 20 HA 0.02 0.00 0.44 -0.75 4.35 4.05 1du2A12 LEU 20 HB2 0.05 0.16 0.18 -0.04 1.64 1.99 1du2A12 LEU 20 HB3 0.03 -0.04 -0.00 -0.04 1.64 1.59 1du2A12 LEU 20 HG 0.02 -0.03 0.04 -0.04 1.64 1.64 1du2A12 LEU 20 HD13 0.04 0.02 0.02 -0.04 0.93 0.98 1du2A12 LEU 20 HD23 0.02 -0.02 0.01 -0.04 0.89 0.87 1du2A12 ALA 21 H 0.07 0.19 -0.51 -0.55 8.40 7.61 1du2A12 ALA 21 HA 0.03 -0.01 0.42 -0.75 4.34 4.02 1du2A12 ALA 21 HB3 0.07 -0.05 0.16 -0.04 1.41 1.55 1du2A12 ALA 22 H 0.02 0.44 0.03 -0.55 8.40 8.35 1du2A12 ALA 22 HA -0.03 0.02 0.30 -0.75 4.34 3.88 1du2A12 ALA 22 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.32 1du2A12 ALA 23 H -0.08 0.12 -0.02 -0.55 8.40 7.87 1du2A12 ALA 23 HA -0.05 -0.07 0.32 -0.75 4.34 3.79 1du2A12 ALA 23 HB3 -0.26 0.02 -0.06 -0.04 1.41 1.07 1du2A12 GLY 24 H -0.01 -0.06 0.10 -0.55 8.43 7.90 1du2A12 GLY 24 HA2 -0.07 0.24 0.83 -0.51 4.01 4.49 1du2A12 GLY 24 HA3 -0.05 0.05 0.39 -0.51 4.01 3.89 1du2A12 VAL 25 H 0.01 0.07 0.28 -0.55 8.24 8.04 1du2A12 VAL 25 HA 0.07 0.37 1.05 -0.75 4.13 4.86 1du2A12 VAL 25 HB 0.02 0.01 0.05 -0.04 2.12 2.16 1du2A12 VAL 25 HG13 0.04 0.05 0.11 -0.04 0.97 1.12 1du2A12 VAL 25 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 1du2A12 ALA 26 H 0.04 -0.10 0.19 -0.55 8.40 7.99 1du2A12 ALA 26 HA 0.05 0.09 0.42 -0.75 4.34 4.15 1du2A12 ALA 26 HB3 0.06 0.01 0.12 -0.04 1.41 1.55 1du2A12 PHE 27 H 0.16 0.06 -0.78 -0.55 8.34 7.24 1du2A12 PHE 27 HA 0.03 0.12 0.85 -0.75 4.62 4.87 1du2A12 PHE 27 HB2 0.02 0.02 -0.21 -0.04 3.15 2.93 1du2A12 PHE 27 HB3 0.02 0.02 -0.12 -0.04 3.06 2.95 1du2A12 PHE 27 HD2 0.03 -0.04 -0.02 -0.04 7.28 7.21 1du2A12 PHE 27 HE2 0.04 0.05 -0.01 -0.04 7.38 7.41 1du2A12 PHE 27 HZ 0.04 0.08 -0.00 -0.04 7.32 7.41 1du2A12 LYS 28 H -1.52 0.15 0.15 -0.55 8.42 6.65 1du2A12 LYS 28 HA -0.17 0.06 0.41 -0.75 4.32 3.87 1du2A12 LYS 28 HB2 0.21 -0.15 -0.16 -0.04 1.87 1.73 1du2A12 LYS 28 HB3 0.12 0.33 0.54 -0.04 1.79 2.74 1du2A12 LYS 28 HG2 -0.04 0.33 0.19 -0.04 1.46 1.90 1du2A12 LYS 28 HG3 0.03 -0.02 0.10 -0.04 1.46 1.53 1du2A12 LYS 28 HD2 -0.01 0.07 0.04 -0.04 1.69 1.75 1du2A12 LYS 28 HD3 0.05 -0.11 0.17 -0.04 1.68 1.75 1du2A12 LYS 28 HE2 0.25 -0.06 0.06 -0.04 2.99 3.20 1du2A12 LYS 28 HE3 0.25 -0.07 0.02 -0.04 2.99 3.14 1du2A12 GLU 29 H -0.09 0.18 -0.75 -0.55 8.60 7.40 1du2A12 GLU 29 HA -0.06 0.08 0.33 -0.75 4.29 3.89 1du2A12 GLU 29 HB2 -0.10 0.04 -0.01 -0.04 2.09 1.98 1du2A12 GLU 29 HB3 -0.06 0.13 0.10 -0.04 1.99 2.13 1du2A12 GLU 29 HG2 -0.08 0.12 -0.08 -0.04 2.34 2.26 1du2A12 GLU 29 HG3 -0.20 -0.20 -0.00 -0.04 2.34 1.90 1du2A12 ARG 30 H -0.23 -0.11 -0.80 -0.55 8.46 6.76 1du2A12 ARG 30 HA -0.10 0.05 0.32 -0.75 4.34 3.85 1du2A12 ARG 30 HB2 -0.25 -0.15 0.04 -0.04 1.90 1.50 1du2A12 ARG 30 HB3 -0.06 0.09 -0.07 -0.04 1.80 1.72 1du2A12 ARG 30 HG2 -0.06 0.05 0.12 -0.04 1.67 1.74 1du2A12 ARG 30 HG3 -0.10 -0.04 0.04 -0.04 1.67 1.54 1du2A12 ARG 30 HD2 -0.03 -0.01 -0.00 -0.04 3.22 3.14 1du2A12 ARG 30 HD3 -0.01 0.04 0.01 -0.04 3.22 3.22 1du2A12 TYR 31 H 0.12 0.89 -0.37 -0.55 8.29 8.37 1du2A12 TYR 31 HA -0.04 0.09 0.56 -0.75 4.56 4.42 1du2A12 TYR 31 HB2 -0.03 -0.02 0.09 -0.04 3.06 3.05 1du2A12 TYR 31 HB3 -0.05 0.05 0.10 -0.04 2.98 3.05 1du2A12 TYR 31 HD2 -0.04 0.04 -0.14 -0.04 7.15 6.98 1du2A12 TYR 31 HE2 -0.02 -0.04 -0.06 -0.04 6.85 6.69 1du2A12 ASN 32 H -0.23 0.45 -0.43 -0.55 8.53 7.77 1du2A12 ASN 32 HA -0.25 -0.00 0.31 -0.75 4.76 4.07 1du2A12 ASN 32 HB2 -0.13 -0.03 -0.07 -0.04 2.88 2.60 1du2A12 ASN 32 HB3 -0.20 0.28 0.11 -0.04 2.79 2.94 1du2A12 ASN 32 HD21 -0.13 0.01 -0.02 -0.04 7.03 6.85 1du2A12 ASN 32 HD22 -0.10 -0.06 -0.07 -0.04 7.74 7.47 1du2A12 MET 33 H -0.46 0.17 0.12 -0.55 8.47 7.75 1du2A12 MET 33 HA -0.69 0.19 0.60 -0.75 4.52 3.87 1du2A12 MET 33 HB2 0.12 0.03 0.04 -0.04 2.15 2.30 1du2A12 MET 33 HB3 -0.14 -0.07 -0.00 -0.04 2.03 1.78 1du2A12 MET 33 HG2 -0.02 -0.09 0.10 -0.04 2.63 2.58 1du2A12 MET 33 HG3 -0.13 -0.04 0.23 -0.04 2.56 2.58 1du2A12 MET 33 HE3 -0.03 -0.04 -0.04 -0.04 2.10 1.94 1du2A12 PRO 34 HA -0.07 0.14 0.47 -0.51 4.44 4.47 1du2A12 PRO 34 HB2 -0.02 -0.03 -0.01 -0.04 2.28 2.18 1du2A12 PRO 34 HB3 -0.04 0.08 0.07 -0.04 2.02 2.09 1du2A12 PRO 34 HG2 0.02 -0.08 -0.03 -0.04 2.03 1.90 1du2A12 PRO 34 HG3 -0.01 0.11 0.05 -0.04 2.03 2.14 1du2A12 PRO 34 HD2 0.04 -0.01 0.13 -0.04 3.68 3.80 1du2A12 PRO 34 HD3 -0.14 0.44 0.32 -0.04 3.65 4.22 1du2A12 VAL 35 H -0.02 0.15 0.09 -0.55 8.24 7.90 1du2A12 VAL 35 HA -0.01 0.12 0.43 -0.75 4.13 3.91 1du2A12 VAL 35 HB -0.01 0.01 0.19 -0.04 2.12 2.27 1du2A12 VAL 35 HG13 -0.02 0.01 0.05 -0.04 0.97 0.97 1du2A12 VAL 35 HG23 -0.01 -0.00 0.08 -0.04 0.95 0.98 1du2A12 ILE 36 H 0.01 1.16 -0.02 -0.55 8.25 8.84 1du2A12 ILE 36 HA 0.01 0.15 0.71 -0.75 4.18 4.29 1du2A12 ILE 36 HB 0.02 0.03 -0.28 -0.04 1.89 1.62 1du2A12 ILE 36 HG12 0.01 -0.09 0.09 -0.04 1.49 1.46 1du2A12 ILE 36 HG13 0.00 0.32 -0.04 -0.04 1.21 1.45 1du2A12 ILE 36 HG23 0.03 -0.09 -0.14 -0.04 0.93 0.69 1du2A12 ILE 36 HD13 0.01 0.01 -0.08 -0.04 0.88 0.77 1du2A12 ALA 37 H 0.01 0.09 0.21 -0.55 8.40 8.17 1du2A12 ALA 37 HA 0.03 0.27 0.99 -0.75 4.34 4.88 1du2A12 ALA 37 HB3 0.00 0.05 0.05 -0.04 1.41 1.47 1du2A12 GLU 38 H 0.01 0.09 0.19 -0.55 8.60 8.34 1du2A12 GLU 38 HA 0.00 0.13 0.42 -0.75 4.29 4.09 1du2A12 GLU 38 HB2 0.00 0.03 0.15 -0.04 2.09 2.23 1du2A12 GLU 38 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1du2A12 GLU 38 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1du2A12 GLU 38 HG3 -0.00 0.01 0.13 -0.04 2.34 2.44 1du2A12 ALA 39 H 0.03 -0.04 -0.79 -0.55 8.40 7.07 1du2A12 ALA 39 HA 0.02 0.22 0.72 -0.75 4.34 4.55 1du2A12 ALA 39 HB3 0.08 0.05 -0.08 -0.04 1.41 1.42 1du2A12 VAL 40 H 0.05 0.18 -0.30 -0.55 8.24 7.62 1du2A12 VAL 40 HA 0.08 0.12 0.49 -0.75 4.13 4.07 1du2A12 VAL 40 HB 0.05 -0.03 0.26 -0.04 2.12 2.36 1du2A12 VAL 40 HG13 0.02 -0.06 -0.24 -0.04 0.97 0.65 1du2A12 VAL 40 HG23 0.15 -0.01 0.13 -0.04 0.95 1.18 1du2A12 GLU 41 H -0.00 0.23 -0.17 -0.55 8.60 8.12 1du2A12 GLU 41 HA 0.00 0.10 0.48 -0.75 4.29 4.13 1du2A12 GLU 41 HB2 -0.00 0.00 0.06 -0.04 2.09 2.11 1du2A12 GLU 41 HB3 0.00 0.07 -0.12 -0.04 1.99 1.90 1du2A12 GLU 41 HG2 0.09 0.02 0.00 -0.04 2.34 2.41 1du2A12 GLU 41 HG3 0.15 -0.04 0.02 -0.04 2.34 2.43 1du2A12 ARG 42 H -0.02 0.07 -0.36 -0.55 8.46 7.60 1du2A12 ARG 42 HA -0.04 0.06 0.35 -0.75 4.34 3.96 1du2A12 ARG 42 HB2 -0.01 0.01 0.15 -0.04 1.90 2.00 1du2A12 ARG 42 HB3 -0.01 -0.05 0.22 -0.04 1.80 1.91 1du2A12 ARG 42 HG2 -0.02 0.02 -0.22 -0.04 1.67 1.41 1du2A12 ARG 42 HG3 -0.03 0.01 0.06 -0.04 1.67 1.67 1du2A12 ARG 42 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 1du2A12 ARG 42 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 1du2A12 GLU 43 H -0.12 0.20 -0.59 -0.55 8.60 7.54 1du2A12 GLU 43 HA -0.14 0.08 0.56 -0.75 4.29 4.04 1du2A12 GLU 43 HB2 -0.62 0.04 0.20 -0.04 2.09 1.67 1du2A12 GLU 43 HB3 -0.80 -0.03 0.01 -0.04 1.99 1.12 1du2A12 GLU 43 HG2 -0.01 -0.15 -0.02 -0.04 2.34 2.13 1du2A12 GLU 43 HG3 0.22 -0.05 0.02 -0.04 2.34 2.49 1du2A12 GLN 44 H -0.39 0.31 -0.04 -0.55 8.47 7.80 1du2A12 GLN 44 HA -0.17 0.24 0.72 -0.75 4.36 4.40 1du2A12 GLN 44 HB2 -0.34 -0.01 -0.13 -0.04 2.15 1.62 1du2A12 GLN 44 HB3 -0.16 -0.13 0.06 -0.04 2.02 1.75 1du2A12 GLN 44 HG2 -0.09 -0.07 -0.08 -0.04 2.40 2.12 1du2A12 GLN 44 HG3 -0.13 0.16 0.06 -0.04 2.39 2.45 1du2A12 GLN 44 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 1du2A12 GLN 44 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1du2A12 PRO 45 HA 0.01 0.16 0.58 -0.51 4.44 4.68 1du2A12 PRO 45 HB2 -0.79 -0.25 0.19 -0.04 2.28 1.39 1du2A12 PRO 45 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 1du2A12 PRO 45 HG2 -0.25 -0.07 0.07 -0.04 2.03 1.75 1du2A12 PRO 45 HG3 -0.14 0.16 0.05 -0.04 2.03 2.06 1du2A12 PRO 45 HD2 -0.16 0.07 0.06 -0.04 3.68 3.60 1du2A12 PRO 45 HD3 -0.14 0.37 -0.10 -0.04 3.65 3.74 1du2A12 GLU 46 H 0.03 0.60 0.22 -0.55 8.60 8.90 1du2A12 GLU 46 HA 0.06 0.07 0.22 -0.75 4.29 3.88 1du2A12 GLU 46 HB2 0.10 -0.02 -0.13 -0.04 2.09 2.00 1du2A12 GLU 46 HB3 0.32 -0.01 -0.04 -0.04 1.99 2.22 1du2A12 GLU 46 HG2 0.13 0.31 0.07 -0.04 2.34 2.81 1du2A12 GLU 46 HG3 0.13 -0.19 0.01 -0.04 2.34 2.25 1du2A12 HIS 47 H 0.13 0.16 -0.30 -0.55 8.41 7.85 1du2A12 HIS 47 HA -0.30 0.04 0.33 -0.75 4.63 3.95 1du2A12 HIS 47 HB2 -1.93 -0.00 -0.02 -0.04 3.26 1.28 1du2A12 HIS 47 HB3 -0.73 0.09 0.06 -0.04 3.20 2.58 1du2A12 HIS 47 HD2 -0.68 -0.02 -0.10 -0.04 6.97 6.13 1du2A12 HIS 47 HE1 -0.13 0.03 0.04 -0.04 7.75 7.64 1du2A12 LEU 48 H -1.10 0.34 -0.15 -0.55 8.37 6.91 1du2A12 LEU 48 HA 0.01 -0.08 0.31 -0.75 4.35 3.84 1du2A12 LEU 48 HB2 -0.39 0.31 0.18 -0.04 1.64 1.69 1du2A12 LEU 48 HB3 -0.20 -0.01 -0.04 -0.04 1.64 1.35 1du2A12 LEU 48 HG -0.23 0.08 0.04 -0.04 1.64 1.48 1du2A12 LEU 48 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.88 1du2A12 LEU 48 HD23 -0.71 -0.03 0.02 -0.04 0.89 0.12 1du2A12 ARG 49 H -0.03 0.74 -0.57 -0.55 8.46 8.05 1du2A12 ARG 49 HA 0.08 0.02 0.33 -0.75 4.34 4.01 1du2A12 ARG 49 HB2 0.07 -0.06 0.05 -0.04 1.90 1.92 1du2A12 ARG 49 HB3 0.04 0.02 0.14 -0.04 1.80 1.97 1du2A12 ARG 49 HG2 0.12 -0.13 0.10 -0.04 1.67 1.72 1du2A12 ARG 49 HG3 0.10 -0.06 -0.30 -0.04 1.67 1.36 1du2A12 ARG 49 HD2 -0.03 -0.04 -0.09 -0.04 3.22 3.01 1du2A12 ARG 49 HD3 0.04 -0.06 -0.02 -0.04 3.22 3.15 1du2A12 SER 50 H 0.31 0.65 0.02 -0.55 8.46 8.90 1du2A12 SER 50 HA 0.15 0.17 0.77 -0.75 4.49 4.82 1du2A12 SER 50 HB2 0.63 0.04 0.03 -0.04 3.95 4.62 1du2A12 SER 50 HB3 0.13 -0.02 -0.01 -0.04 3.93 4.00 1du2A12 TRP 51 H 0.66 0.90 0.14 -0.55 7.97 9.12 1du2A12 TRP 51 HA 0.05 0.04 0.44 -0.75 4.62 4.40 1du2A12 TRP 51 HB2 0.04 -0.02 -0.36 -0.04 3.23 2.85 1du2A12 TRP 51 HB3 0.10 0.01 -0.07 -0.04 3.23 3.22 1du2A12 TRP 51 HD1 0.12 0.01 -0.07 -0.04 7.22 7.24 1du2A12 TRP 51 HE1 0.06 0.03 -0.45 -0.04 10.20 9.79 1du2A12 TRP 51 HE3 0.06 0.03 -0.02 -0.04 7.59 7.63 1du2A12 TRP 51 HZ2 0.03 0.16 -0.18 -0.04 7.44 7.41 1du2A12 TRP 51 HZ3 0.03 0.01 -0.05 -0.04 7.13 7.08 1du2A12 TRP 51 HH2 0.02 0.04 -0.08 -0.04 7.19 7.13 1du2A12 PHE 52 H 0.33 0.52 -0.25 -0.55 8.34 8.39 1du2A12 PHE 52 HA 0.06 0.13 0.86 -0.75 4.62 4.92 1du2A12 PHE 52 HB2 0.04 -0.10 0.10 -0.04 3.15 3.14 1du2A12 PHE 52 HB3 0.03 0.09 0.05 -0.04 3.06 3.19 1du2A12 PHE 52 HD2 0.02 0.00 -0.08 -0.04 7.28 7.18 1du2A12 PHE 52 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1du2A12 PHE 52 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.27 1du2A12 ARG 53 H 0.20 0.26 -0.27 -0.55 8.46 8.10 1du2A12 ARG 53 HA 0.03 0.13 0.65 -0.75 4.34 4.39 1du2A12 ARG 53 HB2 0.13 0.06 0.19 -0.04 1.90 2.24 1du2A12 ARG 53 HB3 0.08 0.03 0.09 -0.04 1.80 1.97 1du2A12 ARG 53 HG2 0.04 0.07 -0.10 -0.04 1.67 1.64 1du2A12 ARG 53 HG3 0.05 -0.06 0.06 -0.04 1.67 1.68 1du2A12 ARG 53 HD2 0.06 -0.03 0.02 -0.04 3.22 3.22 1du2A12 ARG 53 HD3 0.09 -0.00 0.04 -0.04 3.22 3.30 1du2A12 GLU 54 H 0.03 0.10 -0.73 -0.55 8.60 7.46 1du2A12 GLU 54 HA -0.03 -0.05 0.30 -0.75 4.29 3.75 1du2A12 GLU 54 HB2 -0.17 -0.08 0.05 -0.04 2.09 1.85 1du2A12 GLU 54 HB3 -0.09 0.06 -0.04 -0.04 1.99 1.88 1du2A12 GLU 54 HG2 -0.12 -0.10 -0.16 -0.04 2.34 1.91 1du2A12 GLU 54 HG3 -0.09 -0.05 -0.29 -0.04 2.34 1.87 1du2A12 ARG 55 H -0.06 0.06 -0.82 -0.55 8.46 7.09 1du2A12 ARG 55 HA -0.05 -0.04 0.29 -0.75 4.34 3.78 1du2A12 ARG 55 HB2 -0.06 0.02 0.04 -0.04 1.90 1.87 1du2A12 ARG 55 HB3 -0.04 0.03 -0.03 -0.04 1.80 1.72 1du2A12 ARG 55 HG2 -0.06 -0.02 0.03 -0.04 1.67 1.58 1du2A12 ARG 55 HG3 -0.09 -0.04 0.00 -0.04 1.67 1.51 1du2A12 ARG 55 HD2 -0.09 0.04 0.02 -0.04 3.22 3.15 1du2A12 ARG 55 HD3 -0.05 0.01 0.00 -0.04 3.22 3.13 1du2A12 LEU 56 H -0.01 0.29 -0.12 -0.55 8.37 7.99 1du2A12 LEU 56 HA -0.01 0.10 0.78 -0.75 4.35 4.47 1du2A12 LEU 56 HB2 -0.01 -0.05 0.07 -0.04 1.64 1.61 1du2A12 LEU 56 HB3 0.00 0.02 0.11 -0.04 1.64 1.73 1du2A12 LEU 56 HG -0.02 0.22 -0.26 -0.04 1.64 1.54 1du2A12 LEU 56 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1du2A12 LEU 56 HD23 -0.00 -0.00 0.05 -0.04 0.89 0.89 1du2A12 ILE 57 H 0.01 0.11 -0.03 -0.55 8.25 7.79 1du2A12 ILE 57 HA 0.04 0.22 0.85 -0.75 4.18 4.53 1du2A12 ILE 57 HB 0.04 0.10 -0.36 -0.04 1.89 1.63 1du2A12 ILE 57 HG12 0.06 0.04 0.03 -0.04 1.49 1.58 1du2A12 ILE 57 HG13 0.08 0.22 -0.14 -0.04 1.21 1.33 1du2A12 ILE 57 HG23 0.04 -0.04 -0.17 -0.04 0.93 0.71 1du2A12 ILE 57 HD13 0.07 -0.04 -0.15 -0.04 0.88 0.71 1du2A12 ALA 58 H 0.02 0.01 0.05 -0.55 8.40 7.93 1du2A12 ALA 58 HA 0.03 -0.06 0.30 -0.75 4.34 3.86 1du2A12 ALA 58 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1du2A12 HIS 59 H 0.07 -0.03 0.07 -0.55 8.41 7.98 1du2A12 HIS 59 HA 0.01 0.13 0.69 -0.75 4.63 4.70 1du2A12 HIS 59 HB2 0.01 0.10 -0.07 -0.04 3.26 3.27 1du2A12 HIS 59 HB3 0.01 0.05 0.11 -0.04 3.20 3.33 1du2A12 HIS 59 HD2 0.02 0.07 0.11 -0.04 6.97 7.13 1du2A12 HIS 59 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.65 1du2A12 ARG 60 H -0.00 0.27 0.12 -0.55 8.46 8.29 1du2A12 ARG 60 HA -0.13 0.05 0.43 -0.75 4.34 3.93 1du2A12 ARG 60 HB2 -0.87 -0.01 -0.35 -0.04 1.90 0.63 1du2A12 ARG 60 HB3 -0.25 -0.05 -0.10 -0.04 1.80 1.36 1du2A12 ARG 60 HG2 -0.11 -0.06 0.07 -0.04 1.67 1.52 1du2A12 ARG 60 HG3 -0.17 0.24 0.27 -0.04 1.67 1.97 1du2A12 ARG 60 HD2 -0.11 0.03 0.01 -0.04 3.22 3.10 1du2A12 ARG 60 HD3 -0.19 -0.03 -0.04 -0.04 3.22 2.91 1du2A12 LEU 61 H -0.05 0.28 0.05 -0.55 8.37 8.11 1du2A12 LEU 61 HA 0.02 0.07 0.70 -0.75 4.35 4.39 1du2A12 LEU 61 HB2 -0.03 0.05 -0.22 -0.04 1.64 1.40 1du2A12 LEU 61 HB3 -0.06 0.03 0.02 -0.04 1.64 1.59 1du2A12 LEU 61 HG -0.30 -0.02 -0.10 -0.04 1.64 1.17 1du2A12 LEU 61 HD13 -0.13 -0.01 -0.49 -0.04 0.93 0.25 1du2A12 LEU 61 HD23 -0.09 0.00 0.00 -0.04 0.89 0.76 1du2A12 ALA 62 H 0.05 0.10 0.02 -0.55 8.40 8.03 1du2A12 ALA 62 HA 0.02 0.11 0.42 -0.75 4.34 4.13 1du2A12 ALA 62 HB3 0.05 0.04 0.14 -0.04 1.41 1.60 1du2A12 SER 63 H 0.11 0.11 -0.01 -0.55 8.46 8.12 1du2A12 SER 63 HA 0.13 -0.10 0.24 -0.75 4.49 4.00 1du2A12 SER 63 HB2 0.07 0.02 -0.16 -0.04 3.95 3.83 1du2A12 SER 63 HB3 0.04 0.18 0.31 -0.04 3.93 4.42 1du2A12 VAL 64 H 0.33 0.03 0.03 -0.55 8.24 8.09 1du2A12 VAL 64 HA 0.08 0.14 0.56 -0.75 4.13 4.16 1du2A12 VAL 64 HB 0.15 0.02 0.36 -0.04 2.12 2.61 1du2A12 VAL 64 HG13 -0.04 0.01 0.06 -0.04 0.97 0.95 1du2A12 VAL 64 HG23 -0.21 -0.05 0.07 -0.04 0.95 0.72 1du2A12 ASN 65 H 0.08 0.16 0.21 -0.55 8.53 8.43 1du2A12 ASN 65 HA 0.03 0.18 0.55 -0.75 4.76 4.76 1du2A12 ASN 65 HB2 0.03 0.05 0.24 -0.04 2.88 3.17 1du2A12 ASN 65 HB3 0.04 -0.12 0.11 -0.04 2.79 2.78 1du2A12 ASN 65 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.96 1du2A12 ASN 65 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 1du2A12 LEU 66 H 0.07 0.06 0.12 -0.55 8.37 8.07 1du2A12 LEU 66 HA 0.05 -0.07 0.32 -0.75 4.35 3.90 1du2A12 LEU 66 HB2 0.06 -0.13 -0.31 -0.04 1.64 1.22 1du2A12 LEU 66 HB3 0.04 0.35 0.15 -0.04 1.64 2.14 1du2A12 LEU 66 HG 0.03 -0.00 -0.11 -0.04 1.64 1.52 1du2A12 LEU 66 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1du2A12 LEU 66 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1du2A12 SER 67 H 0.03 0.04 0.09 -0.55 8.46 8.08 1du2A12 SER 67 HA 0.03 0.29 0.99 -0.75 4.49 5.05 1du2A12 SER 67 HB2 0.02 -0.11 0.11 -0.04 3.95 3.93 1du2A12 SER 67 HB3 0.02 0.04 -0.04 -0.04 3.93 3.90 1du2A12 ARG 68 H 0.03 0.36 0.12 -0.55 8.46 8.41 1du2A12 ARG 68 HA 0.03 0.07 0.55 -0.75 4.34 4.23 1du2A12 ARG 68 HB2 0.02 0.03 0.01 -0.04 1.90 1.92 1du2A12 ARG 68 HB3 0.02 0.06 -0.17 -0.04 1.80 1.67 1du2A12 ARG 68 HG2 0.02 -0.03 -0.14 -0.04 1.67 1.48 1du2A12 ARG 68 HG3 0.02 0.04 -0.10 -0.04 1.67 1.59 1du2A12 ARG 68 HD2 0.02 0.04 -0.10 -0.04 3.22 3.14 1du2A12 ARG 68 HD3 0.02 -0.04 -0.15 -0.04 3.22 3.01 1du2A12 LEU 69 H 0.04 0.13 -0.04 -0.55 8.37 7.95 1du2A12 LEU 69 HA 0.05 0.09 0.45 -0.75 4.35 4.19 1du2A12 LEU 69 HB2 0.05 0.22 0.24 -0.04 1.64 2.11 1du2A12 LEU 69 HB3 0.06 -0.11 -0.10 -0.04 1.64 1.45 1du2A12 LEU 69 HG 0.20 0.18 -0.11 -0.04 1.64 1.87 1du2A12 LEU 69 HD13 0.08 0.00 0.05 -0.04 0.93 1.02 1du2A12 LEU 69 HD23 0.12 -0.03 -0.00 -0.04 0.89 0.94 1du2A12 PRO 70 HA 0.09 0.10 0.55 -0.51 4.44 4.67 1du2A12 PRO 70 HB2 0.02 0.08 0.08 -0.04 2.28 2.42 1du2A12 PRO 70 HB3 0.03 0.04 0.13 -0.04 2.02 2.19 1du2A12 PRO 70 HG2 -0.01 0.04 0.00 -0.04 2.03 2.03 1du2A12 PRO 70 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1du2A12 PRO 70 HD2 0.01 0.12 0.13 -0.04 3.68 3.91 1du2A12 PRO 70 HD3 0.03 0.07 0.09 -0.04 3.65 3.79 1du2A12 TYR 71 H 0.11 0.31 0.22 -0.55 8.29 8.37 1du2A12 TYR 71 HA 0.00 0.08 0.40 -0.75 4.56 4.29 1du2A12 TYR 71 HB2 0.00 0.02 -0.36 -0.04 3.06 2.68 1du2A12 TYR 71 HB3 0.00 -0.01 -0.02 -0.04 2.98 2.91 1du2A12 TYR 71 HD2 0.00 0.02 -0.02 -0.04 7.15 7.10 1du2A12 TYR 71 HE2 0.00 -0.02 0.02 -0.04 6.85 6.81 1du2A12 GLU 72 H 0.29 0.10 0.10 -0.55 8.60 8.54 1du2A12 GLU 72 HA 0.11 0.00 0.38 -0.75 4.29 4.03 1du2A12 GLU 72 HB2 0.10 -0.04 -0.38 -0.04 2.09 1.72 1du2A12 GLU 72 HB3 0.05 0.08 0.28 -0.04 1.99 2.36 1du2A12 GLU 72 HG2 0.05 0.00 0.01 -0.04 2.34 2.37 1du2A12 GLU 72 HG3 0.06 -0.02 0.01 -0.04 2.34 2.34 1du2A12 PRO 73 HA -0.01 0.18 0.49 -0.51 4.44 4.59 1du2A12 PRO 73 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.19 1du2A12 PRO 73 HB3 -0.03 0.06 0.04 -0.04 2.02 2.05 1du2A12 PRO 73 HG2 0.00 -0.01 0.05 -0.04 2.03 2.03 1du2A12 PRO 73 HG3 -0.03 0.08 0.05 -0.04 2.03 2.08 1du2A12 PRO 73 HD2 0.04 0.10 0.14 -0.04 3.68 3.93 1du2A12 PRO 73 HD3 0.03 0.03 0.17 -0.04 3.65 3.83 1du2A12 LYS 74 H 0.02 0.11 -0.18 -0.55 8.42 7.81 1du2A12 LYS 74 HA 0.01 0.12 0.22 -0.75 4.32 3.91 1du2A12 LYS 74 HB2 0.00 0.01 -0.40 -0.04 1.87 1.44 1du2A12 LYS 74 HB3 0.01 -0.15 -0.00 -0.04 1.79 1.61 1du2A12 LYS 74 HG2 0.01 0.09 0.16 -0.04 1.46 1.67 1du2A12 LYS 74 HG3 0.00 -0.01 0.13 -0.04 1.46 1.54 1du2A12 LYS 74 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 1du2A12 LYS 74 HD3 0.01 -0.12 -0.07 -0.04 1.68 1.45 1du2A12 LYS 74 HE2 0.01 -0.04 -0.11 -0.04 2.99 2.81 1du2A12 LYS 74 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 1du2A12 LEU 75 H 0.01 0.13 0.01 -0.55 8.37 7.97 1du2A12 LEU 75 HA 0.01 -0.00 0.36 -0.75 4.35 3.97 1du2A12 LEU 75 HB2 0.02 -0.11 -0.16 -0.04 1.64 1.34 1du2A12 LEU 75 HB3 0.02 0.17 0.23 -0.04 1.64 2.02 1du2A12 LEU 75 HG 0.02 0.01 0.02 -0.04 1.64 1.65 1du2A12 LEU 75 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1du2A12 LEU 75 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1du2A12 LYS 76 H 0.01 0.08 -0.04 -0.55 8.42 7.91 1du2A12 LYS 76 HA 0.01 0.03 0.15 -0.75 4.32 3.75 1du2A12 LYS 76 HB2 0.01 -0.05 -0.12 -0.04 1.87 1.67 1du2A12 LYS 76 HB3 0.01 0.18 -0.07 -0.04 1.79 1.87 1du2A12 LYS 76 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 1du2A12 LYS 76 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1du2A12 LYS 76 HD2 0.00 -0.03 0.00 -0.04 1.69 1.62 1du2A12 LYS 76 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 1du2A12 LYS 76 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1du2A12 LYS 76 HE3 0.00 0.02 0.01 -0.04 2.99 2.98