============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 12 0.900 -12.563 -0.353 -5.260 -99.200 -91.000 TYR 13 0.840 -11.963 -0.097 1.257 -99.200 -91.000 PHE 24 1.000 -0.557 -5.023 1.387 -99.200 -91.000 PHE 25 1.000 -5.057 -0.153 5.357 -99.200 -91.000 HIS 33 0.900 -1.297 -10.100 8.097 -99.200 -91.000 TYR 35 0.840 2.197 -6.770 6.073 -99.200 -91.000 TYR 58 0.840 -1.140 -1.587 7.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rgdA11 CYS 1 HA -0.04 -0.13 0.19 -0.75 4.58 3.85 1rgdA11 CYS 1 HB2 -0.04 -0.02 0.02 -0.04 2.97 2.89 1rgdA11 CYS 1 HB3 -0.04 -0.18 -0.07 -0.04 2.97 2.64 1rgdA11 LEU 2 H -0.05 0.14 0.09 -0.55 8.37 8.01 1rgdA11 LEU 2 HA -0.03 0.15 0.55 -0.75 4.35 4.26 1rgdA11 LEU 2 HB2 -0.05 -0.03 0.02 -0.04 1.64 1.54 1rgdA11 LEU 2 HB3 -0.04 0.04 -0.05 -0.04 1.64 1.55 1rgdA11 LEU 2 HG -0.03 0.01 0.11 -0.04 1.64 1.69 1rgdA11 LEU 2 HD13 -0.04 0.03 0.03 -0.04 0.93 0.91 1rgdA11 LEU 2 HD23 -0.03 0.01 0.11 -0.04 0.89 0.93 1rgdA11 VAL 3 H -0.05 -0.26 -0.35 -0.55 8.24 7.04 1rgdA11 VAL 3 HA -0.03 0.32 0.68 -0.75 4.13 4.34 1rgdA11 VAL 3 HB -0.05 -0.36 0.17 -0.04 2.12 1.84 1rgdA11 VAL 3 HG13 -0.03 0.04 -0.01 -0.04 0.97 0.92 1rgdA11 VAL 3 HG23 -0.05 0.01 -0.18 -0.04 0.95 0.69 1rgdA11 CYS 4 H -0.05 -0.03 0.01 -0.55 8.50 7.89 1rgdA11 CYS 4 HA -0.03 0.57 -0.41 -0.75 4.58 3.96 1rgdA11 CYS 4 HB2 -0.02 -0.15 -0.27 -0.04 2.97 2.49 1rgdA11 CYS 4 HB3 -0.04 0.09 -0.17 -0.04 2.97 2.81 1rgdA11 SER 5 H -0.03 -0.09 -0.50 -0.55 8.46 7.30 1rgdA11 SER 5 HA -0.02 0.42 -0.18 -0.75 4.49 3.95 1rgdA11 SER 5 HB2 -0.02 0.02 0.07 -0.04 3.95 3.98 1rgdA11 SER 5 HB3 -0.02 0.24 -0.17 -0.04 3.93 3.95 1rgdA11 ASP 6 H -0.02 -0.06 -0.22 -0.55 8.40 7.55 1rgdA11 ASP 6 HA -0.01 0.10 0.07 -0.75 4.63 4.04 1rgdA11 ASP 6 HB2 -0.01 -0.05 -0.16 -0.04 2.71 2.44 1rgdA11 ASP 6 HB3 -0.02 -0.14 0.05 -0.04 2.70 2.55 1rgdA11 GLU 7 H -0.01 0.58 0.41 -0.55 8.60 9.03 1rgdA11 GLU 7 HA -0.01 -0.36 0.27 -0.75 4.29 3.43 1rgdA11 GLU 7 HB2 -0.01 0.06 0.10 -0.04 2.09 2.21 1rgdA11 GLU 7 HB3 -0.01 -0.03 -0.07 -0.04 1.99 1.84 1rgdA11 GLU 7 HG2 -0.01 -0.00 -0.16 -0.04 2.34 2.13 1rgdA11 GLU 7 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.21 1rgdA11 ALA 8 H -0.02 0.12 -0.08 -0.55 8.40 7.88 1rgdA11 ALA 8 HA -0.01 0.02 -0.62 -0.75 4.34 2.97 1rgdA11 ALA 8 HB3 -0.03 0.01 -0.50 -0.04 1.41 0.85 1rgdA11 SER 9 H -0.02 0.70 0.15 -0.55 8.46 8.74 1rgdA11 SER 9 HA -0.04 0.03 0.60 -0.75 4.49 4.32 1rgdA11 SER 9 HB2 -0.01 0.15 -0.30 -0.04 3.95 3.74 1rgdA11 SER 9 HB3 -0.00 -0.00 -0.12 -0.04 3.93 3.77 1rgdA11 GLY 10 H -0.10 0.11 0.08 -0.55 8.43 7.97 1rgdA11 GLY 10 HA2 -0.32 -0.05 0.37 -0.51 4.01 3.50 1rgdA11 GLY 10 HA3 -0.33 0.07 0.34 -0.51 4.01 3.58 1rgdA11 CYS 11 H -0.29 0.08 0.05 -0.55 8.50 7.78 1rgdA11 CYS 11 HA -0.15 0.11 0.04 -0.75 4.58 3.83 1rgdA11 CYS 11 HB2 -0.12 0.20 0.04 -0.04 2.97 3.06 1rgdA11 CYS 11 HB3 -0.12 -0.02 0.10 -0.04 2.97 2.89 1rgdA11 HIS 12 H -0.43 0.00 -0.14 -0.55 8.41 7.30 1rgdA11 HIS 12 HA -0.32 0.01 0.32 -0.75 4.63 3.89 1rgdA11 HIS 12 HB2 -0.43 0.01 0.17 -0.04 3.26 2.97 1rgdA11 HIS 12 HB3 -0.56 -0.00 0.07 -0.04 3.20 2.66 1rgdA11 HIS 12 HD2 -0.09 0.01 0.01 -0.04 6.97 6.85 1rgdA11 HIS 12 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 1rgdA11 TYR 13 H -0.40 0.29 0.16 -0.55 8.29 7.78 1rgdA11 TYR 13 HA 0.06 0.13 0.49 -0.75 4.56 4.48 1rgdA11 TYR 13 HB2 0.06 -0.06 -0.07 -0.04 3.06 2.95 1rgdA11 TYR 13 HB3 0.08 0.09 -0.29 -0.04 2.98 2.81 1rgdA11 TYR 13 HD2 0.09 0.03 0.05 -0.04 7.15 7.28 1rgdA11 TYR 13 HE2 0.03 0.00 -0.04 -0.04 6.85 6.81 1rgdA11 GLY 14 H -0.08 0.32 -0.33 -0.55 8.43 7.79 1rgdA11 GLY 14 HA2 -0.05 -0.10 0.22 -0.51 4.01 3.57 1rgdA11 GLY 14 HA3 -0.01 0.35 0.39 -0.51 4.01 4.23 1rgdA11 VAL 15 H -0.02 0.36 0.37 -0.55 8.24 8.40 1rgdA11 VAL 15 HA -0.05 -0.23 0.50 -0.75 4.13 3.61 1rgdA11 VAL 15 HB -0.05 -0.02 -0.32 -0.04 2.12 1.68 1rgdA11 VAL 15 HG13 -0.05 -0.02 -0.27 -0.04 0.97 0.59 1rgdA11 VAL 15 HG23 -0.03 0.08 0.01 -0.04 0.95 0.97 1rgdA11 LEU 16 H -0.05 0.14 0.09 -0.55 8.37 8.01 1rgdA11 LEU 16 HA -0.05 0.13 0.56 -0.75 4.35 4.24 1rgdA11 LEU 16 HB2 -0.06 -0.03 -0.28 -0.04 1.64 1.23 1rgdA11 LEU 16 HB3 -0.08 0.00 -0.23 -0.04 1.64 1.30 1rgdA11 LEU 16 HG -0.04 -0.03 0.12 -0.04 1.64 1.64 1rgdA11 LEU 16 HD13 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1rgdA11 LEU 16 HD23 -0.05 0.02 0.04 -0.04 0.89 0.85 1rgdA11 THR 17 H -0.02 0.36 0.20 -0.55 8.28 8.26 1rgdA11 THR 17 HA -0.03 0.03 0.46 -0.75 4.39 4.09 1rgdA11 THR 17 HB -0.05 -0.16 0.17 -0.04 4.32 4.24 1rgdA11 THR 17 HG23 -0.07 0.04 -0.21 -0.04 1.22 0.94 1rgdA11 CYS 18 H -0.02 0.09 0.01 -0.55 8.50 8.03 1rgdA11 CYS 18 HA 0.00 0.24 0.30 -0.75 4.58 4.37 1rgdA11 CYS 18 HB2 0.01 -0.07 0.27 -0.04 2.97 3.13 1rgdA11 CYS 18 HB3 -0.01 0.66 0.20 -0.04 2.97 3.78 1rgdA11 GLY 19 H 0.03 0.48 -0.75 -0.55 8.43 7.65 1rgdA11 GLY 19 HA2 0.12 0.15 0.36 -0.51 4.01 4.13 1rgdA11 GLY 19 HA3 0.06 0.14 0.64 -0.51 4.01 4.35 1rgdA11 SER 20 H 0.04 0.69 -0.30 -0.55 8.46 8.34 1rgdA11 SER 20 HA 0.07 0.03 0.15 -0.75 4.49 4.00 1rgdA11 SER 20 HB2 0.08 -0.00 0.04 -0.04 3.95 4.03 1rgdA11 SER 20 HB3 0.05 0.12 0.11 -0.04 3.93 4.16 1rgdA11 CYS 21 H 0.00 0.07 -0.43 -0.55 8.50 7.59 1rgdA11 CYS 21 HA -0.17 0.03 -0.06 -0.75 4.58 3.63 1rgdA11 CYS 21 HB2 -0.07 0.06 -0.01 -0.04 2.97 2.91 1rgdA11 CYS 21 HB3 -0.22 0.08 0.01 -0.04 2.97 2.80 1rgdA11 LYS 22 H 0.08 0.41 -0.20 -0.55 8.42 8.16 1rgdA11 LYS 22 HA 0.31 0.03 0.35 -0.75 4.32 4.26 1rgdA11 LYS 22 HB2 0.12 0.41 0.22 -0.04 1.87 2.58 1rgdA11 LYS 22 HB3 0.25 -0.02 0.14 -0.04 1.79 2.12 1rgdA11 LYS 22 HG2 0.20 -0.11 0.10 -0.04 1.46 1.61 1rgdA11 LYS 22 HG3 0.15 -0.05 0.03 -0.04 1.46 1.55 1rgdA11 LYS 22 HD2 0.24 -0.05 0.01 -0.04 1.69 1.84 1rgdA11 LYS 22 HD3 0.01 0.38 0.07 -0.04 1.68 2.10 1rgdA11 LYS 22 HE2 0.04 -0.22 0.01 -0.04 2.99 2.78 1rgdA11 LYS 22 HE3 0.11 -0.07 0.09 -0.04 2.99 3.08 1rgdA11 VAL 23 H 0.14 0.31 -0.11 -0.55 8.24 8.02 1rgdA11 VAL 23 HA 0.11 -0.00 0.11 -0.75 4.13 3.59 1rgdA11 VAL 23 HB 0.08 0.04 0.01 -0.04 2.12 2.22 1rgdA11 VAL 23 HG13 0.07 0.01 -0.01 -0.04 0.97 0.99 1rgdA11 VAL 23 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.92 1rgdA11 PHE 24 H 0.27 0.42 -0.34 -0.55 8.34 8.15 1rgdA11 PHE 24 HA 0.07 0.02 0.23 -0.75 4.62 4.18 1rgdA11 PHE 24 HB2 0.06 -0.02 -0.13 -0.04 3.15 3.03 1rgdA11 PHE 24 HB3 0.10 0.17 0.05 -0.04 3.06 3.35 1rgdA11 PHE 24 HD2 0.12 0.10 -0.64 -0.04 7.28 6.82 1rgdA11 PHE 24 HE2 0.24 -0.05 -0.01 -0.04 7.38 7.52 1rgdA11 PHE 24 HZ 0.12 0.15 -0.03 -0.04 7.32 7.52 1rgdA11 PHE 25 H 0.47 0.73 0.05 -0.55 8.34 9.03 1rgdA11 PHE 25 HA 0.18 -0.03 0.34 -0.75 4.62 4.37 1rgdA11 PHE 25 HB2 -0.07 0.11 0.19 -0.04 3.15 3.34 1rgdA11 PHE 25 HB3 0.01 0.12 0.32 -0.04 3.06 3.47 1rgdA11 PHE 25 HD2 -0.58 -0.01 0.09 -0.04 7.28 6.74 1rgdA11 PHE 25 HE2 -0.67 -0.38 0.13 -0.04 7.38 6.42 1rgdA11 PHE 25 HZ -0.08 0.03 0.06 -0.04 7.32 7.29 1rgdA11 LYS 26 H 0.17 0.70 -0.18 -0.55 8.42 8.55 1rgdA11 LYS 26 HA -0.19 -0.06 0.03 -0.75 4.32 3.36 1rgdA11 LYS 26 HB2 0.01 0.16 -0.07 -0.04 1.87 1.92 1rgdA11 LYS 26 HB3 0.02 0.12 0.03 -0.04 1.79 1.92 1rgdA11 LYS 26 HG2 -0.18 -0.04 -0.02 -0.04 1.46 1.18 1rgdA11 LYS 26 HG3 -0.14 -0.04 -0.08 -0.04 1.46 1.16 1rgdA11 LYS 26 HD2 -0.05 0.00 -0.08 -0.04 1.69 1.52 1rgdA11 LYS 26 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.53 1rgdA11 LYS 26 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1rgdA11 LYS 26 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.88 1rgdA11 ARG 27 H 0.04 0.51 0.07 -0.55 8.46 8.53 1rgdA11 ARG 27 HA -0.00 -0.02 0.40 -0.75 4.34 3.96 1rgdA11 ARG 27 HB2 -0.02 0.10 0.22 -0.04 1.90 2.16 1rgdA11 ARG 27 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.73 1rgdA11 ARG 27 HG2 0.01 -0.04 0.05 -0.04 1.67 1.65 1rgdA11 ARG 27 HG3 0.02 -0.02 0.09 -0.04 1.67 1.72 1rgdA11 ARG 27 HD2 0.02 -0.05 0.01 -0.04 3.22 3.15 1rgdA11 ARG 27 HD3 0.03 0.06 -0.02 -0.04 3.22 3.25 1rgdA11 ALA 28 H 0.03 0.77 -0.03 -0.55 8.40 8.63 1rgdA11 ALA 28 HA -0.21 -0.07 0.22 -0.75 4.34 3.53 1rgdA11 ALA 28 HB3 0.22 -0.01 0.09 -0.04 1.41 1.66 1rgdA11 VAL 29 H -0.07 0.91 -0.01 -0.55 8.24 8.52 1rgdA11 VAL 29 HA -0.10 -0.03 0.17 -0.75 4.13 3.42 1rgdA11 VAL 29 HB -0.30 0.25 -0.03 -0.04 2.12 2.00 1rgdA11 VAL 29 HG13 -0.26 -0.04 -0.05 -0.04 0.97 0.58 1rgdA11 VAL 29 HG23 -1.06 -0.02 0.03 -0.04 0.95 -0.14 1rgdA11 GLU 30 H -0.07 0.63 -0.05 -0.55 8.60 8.57 1rgdA11 GLU 30 HA -0.06 -0.06 0.27 -0.75 4.29 3.69 1rgdA11 GLU 30 HB2 -0.03 0.21 0.24 -0.04 2.09 2.47 1rgdA11 GLU 30 HB3 -0.01 -0.00 0.05 -0.04 1.99 1.99 1rgdA11 GLU 30 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.21 1rgdA11 GLU 30 HG3 -0.05 -0.06 0.03 -0.04 2.34 2.22 1rgdA11 GLY 31 H 0.08 0.67 -0.08 -0.55 8.43 8.55 1rgdA11 GLY 31 HA2 -0.13 0.06 0.70 -0.51 4.01 4.13 1rgdA11 GLY 31 HA3 -0.20 -0.05 0.41 -0.51 4.01 3.66 1rgdA11 GLN 32 H -0.09 0.49 -0.34 -0.55 8.47 7.99 1rgdA11 GLN 32 HA -0.09 0.07 0.35 -0.75 4.36 3.93 1rgdA11 GLN 32 HB2 -0.11 0.00 -0.04 -0.04 2.15 1.96 1rgdA11 GLN 32 HB3 -0.18 0.06 0.20 -0.04 2.02 2.05 1rgdA11 GLN 32 HG2 -0.10 0.01 -0.04 -0.04 2.40 2.23 1rgdA11 GLN 32 HG3 -0.08 -0.02 -0.01 -0.04 2.39 2.24 1rgdA11 GLN 32 HE21 -0.07 -0.03 -0.01 -0.04 6.97 6.82 1rgdA11 GLN 32 HE22 -0.07 0.02 -0.01 -0.04 7.69 7.59 1rgdA11 HIS 33 H -0.37 0.67 -0.01 -0.55 8.41 8.15 1rgdA11 HIS 33 HA -0.28 -0.02 0.32 -0.75 4.63 3.90 1rgdA11 HIS 33 HB2 -0.60 -0.01 -0.03 -0.04 3.26 2.58 1rgdA11 HIS 33 HB3 -1.23 -0.12 -0.01 -0.04 3.20 1.80 1rgdA11 HIS 33 HD2 -0.05 -0.06 0.02 -0.04 6.97 6.84 1rgdA11 HIS 33 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.63 1rgdA11 ASN 34 H -0.16 0.08 -0.05 -0.55 8.53 7.85 1rgdA11 ASN 34 HA -0.24 0.12 0.63 -0.75 4.76 4.51 1rgdA11 ASN 34 HB2 -0.10 0.05 0.05 -0.04 2.88 2.85 1rgdA11 ASN 34 HB3 -0.07 -0.03 0.08 -0.04 2.79 2.73 1rgdA11 ASN 34 HD21 -0.04 -0.01 -0.06 -0.04 7.03 6.87 1rgdA11 ASN 34 HD22 -0.07 0.05 -0.01 -0.04 7.74 7.67 1rgdA11 TYR 35 H -0.16 0.21 -0.01 -0.55 8.29 7.77 1rgdA11 TYR 35 HA -0.01 0.14 0.20 -0.75 4.56 4.14 1rgdA11 TYR 35 HB2 -0.16 0.29 0.04 -0.04 3.06 3.18 1rgdA11 TYR 35 HB3 0.03 -0.12 0.15 -0.04 2.98 3.01 1rgdA11 TYR 35 HD2 0.16 0.02 -0.09 -0.04 7.15 7.20 1rgdA11 TYR 35 HE2 -0.18 0.01 -0.07 -0.04 6.85 6.56 1rgdA11 LEU 36 H 0.11 0.27 0.09 -0.55 8.37 8.29 1rgdA11 LEU 36 HA 0.06 0.09 0.81 -0.75 4.35 4.56 1rgdA11 LEU 36 HB2 0.04 0.05 0.07 -0.04 1.64 1.76 1rgdA11 LEU 36 HB3 0.05 -0.03 0.15 -0.04 1.64 1.77 1rgdA11 LEU 36 HG 0.03 -0.11 -0.25 -0.04 1.64 1.28 1rgdA11 LEU 36 HD13 0.03 0.02 0.05 -0.04 0.93 0.99 1rgdA11 LEU 36 HD23 0.02 0.02 0.03 -0.04 0.89 0.92 1rgdA11 CYS 37 H 0.07 0.28 0.10 -0.55 8.50 8.40 1rgdA11 CYS 37 HA 0.05 -0.13 0.46 -0.75 4.58 4.21 1rgdA11 CYS 37 HB2 0.08 0.05 -0.06 -0.04 2.97 3.00 1rgdA11 CYS 37 HB3 0.05 0.07 0.15 -0.04 2.97 3.20 1rgdA11 ALA 38 H 0.03 0.11 0.17 -0.55 8.40 8.16 1rgdA11 ALA 38 HA 0.01 0.06 0.28 -0.75 4.34 3.94 1rgdA11 ALA 38 HB3 0.02 0.05 -0.13 -0.04 1.41 1.31 1rgdA11 GLY 39 H 0.03 0.17 -0.89 -0.55 8.43 7.19 1rgdA11 GLY 39 HA2 0.02 -0.01 0.24 -0.51 4.01 3.75 1rgdA11 GLY 39 HA3 0.02 0.11 0.71 -0.51 4.01 4.34 1rgdA11 ARG 40 H 0.01 0.47 -0.53 -0.55 8.46 7.86 1rgdA11 ARG 40 HA 0.01 0.10 0.48 -0.75 4.34 4.19 1rgdA11 ARG 40 HB2 0.01 0.00 -0.03 -0.04 1.90 1.84 1rgdA11 ARG 40 HB3 0.01 0.00 0.06 -0.04 1.80 1.83 1rgdA11 ARG 40 HG2 0.01 0.05 -0.04 -0.04 1.67 1.65 1rgdA11 ARG 40 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 1rgdA11 ARG 40 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1rgdA11 ARG 40 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.11 1rgdA11 ASN 41 H 0.02 0.31 -0.01 -0.55 8.53 8.30 1rgdA11 ASN 41 HA 0.03 -0.05 0.37 -0.75 4.76 4.35 1rgdA11 ASN 41 HB2 0.03 0.03 0.15 -0.04 2.88 3.05 1rgdA11 ASN 41 HB3 0.02 0.01 0.14 -0.04 2.79 2.92 1rgdA11 ASN 41 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 1rgdA11 ASN 41 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 1rgdA11 ASP 42 H 0.02 0.05 0.10 -0.55 8.40 8.02 1rgdA11 ASP 42 HA 0.01 0.08 0.11 -0.75 4.63 4.08 1rgdA11 ASP 42 HB2 0.01 -0.03 0.18 -0.04 2.71 2.83 1rgdA11 ASP 42 HB3 0.01 0.16 0.13 -0.04 2.70 2.97 1rgdA11 CYS 43 H 0.02 0.03 0.06 -0.55 8.50 8.06 1rgdA11 CYS 43 HA 0.01 0.09 0.89 -0.75 4.58 4.82 1rgdA11 CYS 43 HB2 0.01 0.06 0.07 -0.04 2.97 3.06 1rgdA11 CYS 43 HB3 0.02 -0.11 0.08 -0.04 2.97 2.91 1rgdA11 ILE 44 H 0.00 0.15 0.22 -0.55 8.25 8.07 1rgdA11 ILE 44 HA -0.00 0.11 0.20 -0.75 4.18 3.74 1rgdA11 ILE 44 HB -0.00 -0.17 0.15 -0.04 1.89 1.83 1rgdA11 ILE 44 HG12 0.00 0.04 0.06 -0.04 1.49 1.55 1rgdA11 ILE 44 HG13 0.00 0.08 0.16 -0.04 1.21 1.41 1rgdA11 ILE 44 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.76 1rgdA11 ILE 44 HD13 0.00 -0.01 0.11 -0.04 0.88 0.94 1rgdA11 ILE 45 H -0.00 0.01 0.07 -0.55 8.25 7.78 1rgdA11 ILE 45 HA -0.01 -0.04 0.35 -0.75 4.18 3.72 1rgdA11 ILE 45 HB -0.01 -0.07 -0.19 -0.04 1.89 1.59 1rgdA11 ILE 45 HG12 -0.03 -0.07 -0.14 -0.04 1.49 1.22 1rgdA11 ILE 45 HG13 -0.01 0.16 0.11 -0.04 1.21 1.43 1rgdA11 ILE 45 HG23 -0.02 0.04 -0.15 -0.04 0.93 0.76 1rgdA11 ILE 45 HD13 -0.01 -0.03 -0.24 -0.04 0.88 0.55 1rgdA11 ASP 46 H -0.01 0.05 0.04 -0.55 8.40 7.94 1rgdA11 ASP 46 HA -0.01 0.01 0.39 -0.75 4.63 4.26 1rgdA11 ASP 46 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.78 1rgdA11 ASP 46 HB3 -0.02 0.29 0.23 -0.04 2.70 3.16 1rgdA11 LYS 47 H -0.01 0.35 -0.01 -0.55 8.42 8.20 1rgdA11 LYS 47 HA -0.01 0.11 0.30 -0.75 4.32 3.97 1rgdA11 LYS 47 HB2 -0.01 0.08 -0.27 -0.04 1.87 1.63 1rgdA11 LYS 47 HB3 -0.01 0.04 0.06 -0.04 1.79 1.84 1rgdA11 LYS 47 HG2 -0.01 -0.05 -0.07 -0.04 1.46 1.29 1rgdA11 LYS 47 HG3 -0.01 0.04 -0.05 -0.04 1.46 1.40 1rgdA11 LYS 47 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1rgdA11 LYS 47 HD3 -0.01 0.00 0.09 -0.04 1.68 1.72 1rgdA11 LYS 47 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 1rgdA11 LYS 47 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1rgdA11 ILE 48 H -0.01 0.47 0.02 -0.55 8.25 8.19 1rgdA11 ILE 48 HA -0.00 0.09 0.37 -0.75 4.18 3.89 1rgdA11 ILE 48 HB -0.00 -0.15 0.04 -0.04 1.89 1.74 1rgdA11 ILE 48 HG12 -0.00 0.02 0.05 -0.04 1.49 1.51 1rgdA11 ILE 48 HG13 -0.00 0.17 0.19 -0.04 1.21 1.53 1rgdA11 ILE 48 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.75 1rgdA11 ILE 48 HD13 -0.00 -0.02 0.03 -0.04 0.88 0.85 1rgdA11 ARG 49 H -0.01 -0.04 -0.23 -0.55 8.46 7.64 1rgdA11 ARG 49 HA -0.01 0.19 0.01 -0.75 4.34 3.77 1rgdA11 ARG 49 HB2 -0.00 0.17 -0.28 -0.04 1.90 1.74 1rgdA11 ARG 49 HB3 -0.01 -0.07 0.02 -0.04 1.80 1.70 1rgdA11 ARG 49 HG2 -0.01 -0.08 -0.40 -0.04 1.67 1.14 1rgdA11 ARG 49 HG3 -0.01 0.11 -0.51 -0.04 1.67 1.22 1rgdA11 ARG 49 HD2 -0.00 0.03 -0.11 -0.04 3.22 3.09 1rgdA11 ARG 49 HD3 -0.01 -0.07 -0.11 -0.04 3.22 2.99 1rgdA11 ARG 50 H -0.01 0.06 -0.00 -0.55 8.46 7.96 1rgdA11 ARG 50 HA 0.00 0.19 0.43 -0.75 4.34 4.21 1rgdA11 ARG 50 HB2 -0.00 -0.03 -0.12 -0.04 1.90 1.71 1rgdA11 ARG 50 HB3 0.00 -0.04 -0.24 -0.04 1.80 1.48 1rgdA11 ARG 50 HG2 0.00 -0.01 -0.11 -0.04 1.67 1.51 1rgdA11 ARG 50 HG3 0.00 0.13 -0.30 -0.04 1.67 1.46 1rgdA11 ARG 50 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 1rgdA11 ARG 50 HD3 -0.00 0.09 -0.06 -0.04 3.22 3.21 1rgdA11 LYS 51 H 0.01 0.26 0.09 -0.55 8.42 8.23 1rgdA11 LYS 51 HA 0.00 0.08 0.24 -0.75 4.32 3.89 1rgdA11 LYS 51 HB2 0.04 0.08 0.16 -0.04 1.87 2.10 1rgdA11 LYS 51 HB3 0.06 -0.03 0.07 -0.04 1.79 1.85 1rgdA11 LYS 51 HG2 0.07 0.02 -0.02 -0.04 1.46 1.48 1rgdA11 LYS 51 HG3 -0.02 -0.01 -0.10 -0.04 1.46 1.29 1rgdA11 LYS 51 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1rgdA11 LYS 51 HD3 0.04 0.06 0.02 -0.04 1.68 1.76 1rgdA11 LYS 51 HE2 -0.02 -0.04 -0.06 -0.04 2.99 2.83 1rgdA11 LYS 51 HE3 -0.04 -0.04 -0.09 -0.04 2.99 2.78 1rgdA11 ASN 52 H 0.00 0.55 -0.10 -0.55 8.53 8.43 1rgdA11 ASN 52 HA 0.00 0.13 0.17 -0.75 4.76 4.30 1rgdA11 ASN 52 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.90 1rgdA11 ASN 52 HB3 0.00 0.03 0.16 -0.04 2.79 2.94 1rgdA11 ASN 52 HD21 0.00 0.06 -0.05 -0.04 7.03 7.00 1rgdA11 ASN 52 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 1rgdA11 CYS 53 H 0.01 0.20 -1.10 -0.55 8.50 7.05 1rgdA11 CYS 53 HA -0.02 0.14 0.31 -0.75 4.58 4.26 1rgdA11 CYS 53 HB2 0.00 0.24 0.39 -0.04 2.97 3.57 1rgdA11 CYS 53 HB3 0.01 -0.01 -0.02 -0.04 2.97 2.91 1rgdA11 PRO 54 HA 0.22 0.05 0.36 -0.51 4.44 4.56 1rgdA11 PRO 54 HB2 -0.63 0.09 0.08 -0.04 2.28 1.78 1rgdA11 PRO 54 HB3 -0.10 0.08 0.12 -0.04 2.02 2.08 1rgdA11 PRO 54 HG2 -0.23 -0.00 0.09 -0.04 2.03 1.85 1rgdA11 PRO 54 HG3 -0.15 0.13 0.08 -0.04 2.03 2.05 1rgdA11 PRO 54 HD2 -0.04 0.13 0.18 -0.04 3.68 3.90 1rgdA11 PRO 54 HD3 -0.02 0.29 0.16 -0.04 3.65 4.03 1rgdA11 ALA 55 H -0.11 0.12 -0.37 -0.55 8.40 7.50 1rgdA11 ALA 55 HA 0.30 0.11 -0.06 -0.75 4.34 3.94 1rgdA11 ALA 55 HB3 0.12 0.09 -0.41 -0.04 1.41 1.16 1rgdA11 CYS 56 H 0.06 0.14 -0.25 -0.55 8.50 7.91 1rgdA11 CYS 56 HA 0.08 0.01 0.34 -0.75 4.58 4.25 1rgdA11 CYS 56 HB2 0.04 -0.16 0.10 -0.04 2.97 2.91 1rgdA11 CYS 56 HB3 0.03 0.17 0.08 -0.04 2.97 3.20 1rgdA11 ARG 57 H 0.06 0.40 -0.37 -0.55 8.46 7.99 1rgdA11 ARG 57 HA -0.12 -0.01 0.21 -0.75 4.34 3.66 1rgdA11 ARG 57 HB2 -0.09 -0.06 0.01 -0.04 1.90 1.73 1rgdA11 ARG 57 HB3 -0.41 0.20 0.20 -0.04 1.80 1.75 1rgdA11 ARG 57 HG2 -0.48 -0.01 -0.03 -0.04 1.67 1.10 1rgdA11 ARG 57 HG3 -0.71 0.01 -0.02 -0.04 1.67 0.92 1rgdA11 ARG 57 HD2 -0.12 0.00 -0.09 -0.04 3.22 2.97 1rgdA11 ARG 57 HD3 -0.16 -0.04 -0.07 -0.04 3.22 2.91 1rgdA11 TYR 58 H 0.33 0.34 -0.17 -0.55 8.29 8.23 1rgdA11 TYR 58 HA 0.17 -0.03 0.08 -0.75 4.56 4.03 1rgdA11 TYR 58 HB2 0.82 -0.05 0.10 -0.04 3.06 3.89 1rgdA11 TYR 58 HB3 0.41 0.21 0.29 -0.04 2.98 3.85 1rgdA11 TYR 58 HD2 0.35 -0.01 -0.08 -0.04 7.15 7.36 1rgdA11 TYR 58 HE2 0.14 -0.02 -0.01 -0.04 6.85 6.92 1rgdA11 ARG 59 H 0.30 0.54 0.00 -0.55 8.46 8.75 1rgdA11 ARG 59 HA 0.24 0.00 0.09 -0.75 4.34 3.91 1rgdA11 ARG 59 HB2 0.14 -0.01 0.17 -0.04 1.90 2.16 1rgdA11 ARG 59 HB3 0.09 0.01 0.13 -0.04 1.80 1.99 1rgdA11 ARG 59 HG2 0.14 0.01 0.07 -0.04 1.67 1.85 1rgdA11 ARG 59 HG3 0.20 0.04 0.11 -0.04 1.67 1.97 1rgdA11 ARG 59 HD2 0.09 -0.11 0.04 -0.04 3.22 3.20 1rgdA11 ARG 59 HD3 0.07 0.03 0.06 -0.04 3.22 3.34 1rgdA11 LYS 60 H 0.02 0.83 0.10 -0.55 8.42 8.82 1rgdA11 LYS 60 HA -0.01 -0.00 0.00 -0.75 4.32 3.55 1rgdA11 LYS 60 HB2 -0.03 0.11 0.13 -0.04 1.87 2.05 1rgdA11 LYS 60 HB3 -0.03 -0.03 0.10 -0.04 1.79 1.79 1rgdA11 LYS 60 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.33 1rgdA11 LYS 60 HG3 0.02 -0.05 0.06 -0.04 1.46 1.44 1rgdA11 LYS 60 HD2 -0.01 0.06 -0.04 -0.04 1.69 1.67 1rgdA11 LYS 60 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1rgdA11 LYS 60 HE2 0.00 0.06 -0.09 -0.04 2.99 2.92 1rgdA11 LYS 60 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 1rgdA11 CYS 61 H -0.12 0.70 -0.08 -0.55 8.50 8.46 1rgdA11 CYS 61 HA -0.16 -0.10 0.36 -0.75 4.58 3.92 1rgdA11 CYS 61 HB2 -0.39 0.31 0.28 -0.04 2.97 3.12 1rgdA11 CYS 61 HB3 -0.39 0.04 0.22 -0.04 2.97 2.80 1rgdA11 LEU 62 H -0.14 0.53 -0.01 -0.55 8.37 8.21 1rgdA11 LEU 62 HA -0.20 0.02 -0.17 -0.75 4.35 3.25 1rgdA11 LEU 62 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 1rgdA11 LEU 62 HB3 -0.01 -0.08 0.02 -0.04 1.64 1.53 1rgdA11 LEU 62 HG -0.08 0.38 0.10 -0.04 1.64 2.00 1rgdA11 LEU 62 HD13 0.31 -0.04 -0.02 -0.04 0.93 1.15 1rgdA11 LEU 62 HD23 -0.32 -0.01 0.05 -0.04 0.89 0.57 1rgdA11 GLN 63 H -0.05 0.23 -0.16 -0.55 8.47 7.94 1rgdA11 GLN 63 HA -0.01 0.02 0.46 -0.75 4.36 4.07 1rgdA11 GLN 63 HB2 -0.02 -0.03 0.03 -0.04 2.15 2.10 1rgdA11 GLN 63 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.97 1rgdA11 GLN 63 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.33 1rgdA11 GLN 63 HG3 0.01 0.04 -0.01 -0.04 2.39 2.39 1rgdA11 GLN 63 HE21 0.02 -0.06 -0.09 -0.04 6.97 6.80 1rgdA11 GLN 63 HE22 0.01 0.05 -0.07 -0.04 7.69 7.63 1rgdA11 ALA 64 H -0.06 0.53 -0.03 -0.55 8.40 8.29 1rgdA11 ALA 64 HA -0.04 0.06 0.59 -0.75 4.34 4.19 1rgdA11 ALA 64 HB3 -0.07 -0.01 -0.04 -0.04 1.41 1.25 1rgdA11 GLY 65 H -0.08 0.46 0.02 -0.55 8.43 8.28 1rgdA11 GLY 65 HA2 -0.06 0.27 -0.08 -0.51 4.01 3.63 1rgdA11 GLY 65 HA3 -0.04 0.04 0.07 -0.51 4.01 3.57 1rgdA11 MET 66 H -0.14 0.68 0.07 -0.55 8.47 8.54 1rgdA11 MET 66 HA -0.08 0.18 0.53 -0.75 4.52 4.40 1rgdA11 MET 66 HB2 -0.10 -0.01 -0.10 -0.04 2.15 1.91 1rgdA11 MET 66 HB3 -0.19 -0.13 0.17 -0.04 2.03 1.83 1rgdA11 MET 66 HG2 -0.02 0.23 0.00 -0.04 2.63 2.80 1rgdA11 MET 66 HG3 -0.06 -0.01 -0.08 -0.04 2.56 2.38 1rgdA11 MET 66 HE3 0.26 -0.02 -0.14 -0.04 2.10 2.16 1rgdA11 ASN 67 H -0.04 0.33 0.17 -0.55 8.53 8.45 1rgdA11 ASN 67 HA -0.39 0.01 0.50 -0.75 4.76 4.11 1rgdA11 ASN 67 HB2 -0.18 0.15 -0.19 -0.04 2.88 2.62 1rgdA11 ASN 67 HB3 -0.00 0.04 -0.08 -0.04 2.79 2.71 1rgdA11 ASN 67 HD21 0.14 0.01 -0.02 -0.04 7.03 7.12 1rgdA11 ASN 67 HD22 0.06 0.08 -0.05 -0.04 7.74 7.79 1rgdA11 LEU 68 H 0.89 0.19 0.08 -0.55 8.37 8.99 1rgdA11 LEU 68 HA 0.23 0.06 0.16 -0.75 4.35 4.05 1rgdA11 LEU 68 HB2 -0.59 0.00 0.10 -0.04 1.64 1.11 1rgdA11 LEU 68 HB3 -0.04 0.01 0.12 -0.04 1.64 1.69 1rgdA11 LEU 68 HG -0.34 0.02 -0.03 -0.04 1.64 1.25 1rgdA11 LEU 68 HD13 -1.39 -0.00 0.01 -0.04 0.93 -0.49 1rgdA11 LEU 68 HD23 -0.25 0.01 -0.04 -0.04 0.89 0.58 1rgdA11 GLU 69 H 0.16 0.06 -0.50 -0.55 8.60 7.77 1rgdA11 GLU 69 HA 0.08 0.15 0.55 -0.75 4.29 4.32 1rgdA11 GLU 69 HB2 0.05 0.05 0.15 -0.04 2.09 2.30 1rgdA11 GLU 69 HB3 0.05 0.02 0.02 -0.04 1.99 2.03 1rgdA11 GLU 69 HG2 0.07 0.05 0.02 -0.04 2.34 2.44 1rgdA11 GLU 69 HG3 0.11 -0.08 -0.02 -0.04 2.34 2.32 1rgdA11 ALA 70 H 0.22 0.54 -0.30 -0.55 8.40 8.32 1rgdA11 ALA 70 HA 0.16 0.01 0.32 -0.75 4.34 4.08 1rgdA11 ALA 70 HB3 0.07 0.03 -0.04 -0.04 1.41 1.43 1rgdA11 ARG 71 H 0.07 0.31 -0.49 -0.55 8.46 7.80 1rgdA11 ARG 71 HA 0.02 0.03 0.18 -0.75 4.34 3.82 1rgdA11 ARG 71 HB2 0.03 -0.11 -0.02 -0.04 1.90 1.76 1rgdA11 ARG 71 HB3 0.00 0.18 0.05 -0.04 1.80 1.99 1rgdA11 ARG 71 HG2 0.02 -0.01 0.03 -0.04 1.67 1.66 1rgdA11 ARG 71 HG3 0.04 0.07 0.04 -0.04 1.67 1.78 1rgdA11 ARG 71 HD2 0.01 0.05 -0.01 -0.04 3.22 3.22 1rgdA11 ARG 71 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17