============================================================================= 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 13 0.900 9.813 -7.306 5.255 -99.200 -91.000 TYR 14 0.840 6.135 -8.877 1.253 -99.200 -91.000 PHE 25 1.000 -3.202 -2.557 2.034 -99.200 -91.000 PHE 26 1.000 1.990 -6.424 -2.515 -99.200 -91.000 HIS 34 0.900 -6.502 -6.877 2.587 -99.200 -91.000 TYR 36 0.840 -8.216 -4.036 -2.502 -99.200 -91.000 TYR 59 0.840 -3.918 -5.018 -4.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gdaA12 LEU 1 HA -0.00 -0.27 0.35 -0.75 4.35 3.67 2gdaA12 LEU 1 HB2 -0.01 0.00 -0.09 -0.04 1.64 1.50 2gdaA12 LEU 1 HB3 -0.01 0.10 -0.14 -0.04 1.64 1.55 2gdaA12 LEU 1 HG -0.01 0.03 -0.08 -0.04 1.64 1.54 2gdaA12 LEU 1 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.74 2gdaA12 LEU 1 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.84 2gdaA12 CYS 2 H -0.00 0.51 0.06 -0.55 8.50 8.52 2gdaA12 CYS 2 HA -0.00 0.06 0.21 -0.75 4.58 4.09 2gdaA12 CYS 2 HB2 0.00 0.06 -0.17 -0.04 2.97 2.83 2gdaA12 CYS 2 HB3 -0.00 -0.20 -0.04 -0.04 2.97 2.69 2gdaA12 LEU 3 H -0.01 0.43 0.25 -0.55 8.37 8.49 2gdaA12 LEU 3 HA -0.02 0.24 0.79 -0.75 4.35 4.60 2gdaA12 LEU 3 HB2 -0.03 0.08 0.16 -0.04 1.64 1.82 2gdaA12 LEU 3 HB3 -0.03 0.03 0.20 -0.04 1.64 1.80 2gdaA12 LEU 3 HG -0.02 0.14 -0.09 -0.04 1.64 1.64 2gdaA12 LEU 3 HD13 -0.02 -0.02 0.08 -0.04 0.93 0.92 2gdaA12 LEU 3 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.79 2gdaA12 VAL 4 H -0.02 -0.18 -0.30 -0.55 8.24 7.20 2gdaA12 VAL 4 HA -0.03 0.32 0.77 -0.75 4.13 4.45 2gdaA12 VAL 4 HB -0.01 -0.20 0.08 -0.04 2.12 1.95 2gdaA12 VAL 4 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.84 2gdaA12 VAL 4 HG23 -0.04 0.04 -0.13 -0.04 0.95 0.78 2gdaA12 CYS 5 H -0.02 -0.04 -0.02 -0.55 8.50 7.87 2gdaA12 CYS 5 HA -0.02 0.34 0.45 -0.75 4.58 4.60 2gdaA12 CYS 5 HB2 -0.04 0.10 -0.19 -0.04 2.97 2.80 2gdaA12 CYS 5 HB3 -0.06 0.03 -0.14 -0.04 2.97 2.76 2gdaA12 SER 6 H -0.01 -0.03 -0.61 -0.55 8.46 7.26 2gdaA12 SER 6 HA -0.01 0.45 0.29 -0.75 4.49 4.46 2gdaA12 SER 6 HB2 -0.01 -0.10 -0.01 -0.04 3.95 3.79 2gdaA12 SER 6 HB3 -0.01 0.07 0.04 -0.04 3.93 3.99 2gdaA12 ASP 7 H -0.01 -0.03 -0.07 -0.55 8.40 7.75 2gdaA12 ASP 7 HA -0.01 0.20 0.77 -0.75 4.63 4.85 2gdaA12 ASP 7 HB2 -0.01 0.14 -0.18 -0.04 2.71 2.63 2gdaA12 ASP 7 HB3 -0.00 -0.14 -0.14 -0.04 2.70 2.38 2gdaA12 GLU 8 H -0.00 0.16 0.14 -0.55 8.60 8.35 2gdaA12 GLU 8 HA -0.00 0.12 0.55 -0.75 4.29 4.20 2gdaA12 GLU 8 HB2 0.00 0.02 0.04 -0.04 2.09 2.11 2gdaA12 GLU 8 HB3 -0.00 0.10 0.10 -0.04 1.99 2.14 2gdaA12 GLU 8 HG2 -0.00 0.01 0.08 -0.04 2.34 2.39 2gdaA12 GLU 8 HG3 -0.00 -0.06 0.15 -0.04 2.34 2.39 2gdaA12 ALA 9 H -0.00 0.29 0.20 -0.55 8.40 8.34 2gdaA12 ALA 9 HA 0.01 -0.10 0.52 -0.75 4.34 4.02 2gdaA12 ALA 9 HB3 -0.00 0.05 -0.33 -0.04 1.41 1.09 2gdaA12 SER 10 H 0.02 0.20 0.12 -0.55 8.46 8.26 2gdaA12 SER 10 HA 0.01 0.18 0.73 -0.75 4.49 4.66 2gdaA12 SER 10 HB2 0.04 -0.04 0.02 -0.04 3.95 3.93 2gdaA12 SER 10 HB3 0.03 0.05 0.16 -0.04 3.93 4.12 2gdaA12 GLY 11 H -0.00 0.04 -0.28 -0.55 8.43 7.64 2gdaA12 GLY 11 HA2 -0.04 -0.03 0.31 -0.51 4.01 3.75 2gdaA12 GLY 11 HA3 -0.04 0.20 0.68 -0.51 4.01 4.34 2gdaA12 CYS 12 H -0.10 0.09 0.11 -0.55 8.50 8.04 2gdaA12 CYS 12 HA -0.05 -0.09 0.59 -0.75 4.58 4.28 2gdaA12 CYS 12 HB2 -0.07 0.07 -0.38 -0.04 2.97 2.55 2gdaA12 CYS 12 HB3 -0.06 -0.06 -0.05 -0.04 2.97 2.76 2gdaA12 HIS 13 H -0.05 0.61 0.13 -0.55 8.41 8.55 2gdaA12 HIS 13 HA -0.25 0.07 0.44 -0.75 4.63 4.13 2gdaA12 HIS 13 HB2 -0.28 -0.05 -0.13 -0.04 3.26 2.77 2gdaA12 HIS 13 HB3 -1.08 -0.04 -0.08 -0.04 3.20 1.94 2gdaA12 HIS 13 HD2 -0.33 -0.06 0.07 -0.04 6.97 6.61 2gdaA12 HIS 13 HE1 -0.04 -0.02 -0.01 -0.04 7.75 7.63 2gdaA12 TYR 14 H -0.15 0.21 0.09 -0.55 8.29 7.89 2gdaA12 TYR 14 HA 0.12 0.07 0.42 -0.75 4.56 4.42 2gdaA12 TYR 14 HB2 0.18 0.01 0.26 -0.04 3.06 3.46 2gdaA12 TYR 14 HB3 0.25 0.10 -0.12 -0.04 2.98 3.18 2gdaA12 TYR 14 HD2 0.25 0.02 -0.03 -0.04 7.15 7.35 2gdaA12 TYR 14 HE2 0.10 0.05 -0.01 -0.04 6.85 6.95 2gdaA12 GLY 15 H 0.20 -0.04 0.25 -0.55 8.43 8.29 2gdaA12 GLY 15 HA2 0.06 0.16 0.70 -0.51 4.01 4.41 2gdaA12 GLY 15 HA3 0.06 0.11 0.31 -0.51 4.01 3.98 2gdaA12 VAL 16 H 0.03 0.19 -0.02 -0.55 8.24 7.89 2gdaA12 VAL 16 HA -0.02 0.21 0.77 -0.75 4.13 4.34 2gdaA12 VAL 16 HB -0.04 -0.07 -0.21 -0.04 2.12 1.76 2gdaA12 VAL 16 HG13 -0.03 0.06 -0.03 -0.04 0.97 0.93 2gdaA12 VAL 16 HG23 -0.04 -0.01 -0.66 -0.04 0.95 0.21 2gdaA12 LEU 17 H -0.02 0.22 0.11 -0.55 8.37 8.13 2gdaA12 LEU 17 HA -0.03 -0.04 0.49 -0.75 4.35 4.02 2gdaA12 LEU 17 HB2 -0.02 0.00 0.09 -0.04 1.64 1.66 2gdaA12 LEU 17 HB3 -0.02 0.05 0.14 -0.04 1.64 1.77 2gdaA12 LEU 17 HG -0.01 0.06 -0.30 -0.04 1.64 1.35 2gdaA12 LEU 17 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 2gdaA12 LEU 17 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 2gdaA12 THR 18 H -0.00 0.40 0.22 -0.55 8.28 8.34 2gdaA12 THR 18 HA 0.01 -0.18 0.73 -0.75 4.39 4.20 2gdaA12 THR 18 HB 0.06 -0.18 -0.03 -0.04 4.32 4.13 2gdaA12 THR 18 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 2gdaA12 CYS 19 H 0.03 -0.04 0.10 -0.55 8.50 8.04 2gdaA12 CYS 19 HA 0.02 0.05 0.64 -0.75 4.58 4.54 2gdaA12 CYS 19 HB2 0.02 0.07 0.24 -0.04 2.97 3.25 2gdaA12 CYS 19 HB3 0.01 0.11 -0.03 -0.04 2.97 3.02 2gdaA12 GLY 20 H 0.03 0.15 0.19 -0.55 8.43 8.26 2gdaA12 GLY 20 HA2 0.06 0.28 0.61 -0.51 4.01 4.45 2gdaA12 GLY 20 HA3 0.04 0.11 0.36 -0.51 4.01 4.01 2gdaA12 SER 21 H 0.05 0.05 0.08 -0.55 8.46 8.09 2gdaA12 SER 21 HA 0.09 0.18 0.38 -0.75 4.49 4.39 2gdaA12 SER 21 HB2 0.03 -0.05 0.04 -0.04 3.95 3.93 2gdaA12 SER 21 HB3 0.05 0.09 0.00 -0.04 3.93 4.03 2gdaA12 CYS 22 H 0.08 0.02 -0.20 -0.55 8.50 7.86 2gdaA12 CYS 22 HA 0.27 0.11 0.29 -0.75 4.58 4.50 2gdaA12 CYS 22 HB2 0.08 -0.14 0.03 -0.04 2.97 2.91 2gdaA12 CYS 22 HB3 0.14 0.13 0.02 -0.04 2.97 3.21 2gdaA12 LYS 23 H 0.16 0.14 -0.59 -0.55 8.42 7.57 2gdaA12 LYS 23 HA 0.40 0.10 0.32 -0.75 4.32 4.39 2gdaA12 LYS 23 HB2 0.06 0.12 -0.03 -0.04 1.87 1.98 2gdaA12 LYS 23 HB3 0.07 0.17 0.06 -0.04 1.79 2.05 2gdaA12 LYS 23 HG2 0.13 -0.03 -0.27 -0.04 1.46 1.26 2gdaA12 LYS 23 HG3 -0.43 -0.03 -0.08 -0.04 1.46 0.89 2gdaA12 LYS 23 HD2 -0.57 0.08 -0.03 -0.04 1.69 1.13 2gdaA12 LYS 23 HD3 -0.14 0.01 -0.01 -0.04 1.68 1.50 2gdaA12 LYS 23 HE2 -0.16 -0.02 -0.06 -0.04 2.99 2.70 2gdaA12 LYS 23 HE3 -1.03 -0.01 -0.04 -0.04 2.99 1.87 2gdaA12 VAL 24 H 0.16 0.27 -0.09 -0.55 8.24 8.03 2gdaA12 VAL 24 HA 0.12 0.07 0.30 -0.75 4.13 3.87 2gdaA12 VAL 24 HB 0.14 0.05 0.09 -0.04 2.12 2.36 2gdaA12 VAL 24 HG13 0.09 0.01 -0.05 -0.04 0.97 0.97 2gdaA12 VAL 24 HG23 0.06 0.06 0.07 -0.04 0.95 1.10 2gdaA12 PHE 25 H 0.33 0.41 -0.24 -0.55 8.34 8.29 2gdaA12 PHE 25 HA 0.15 0.07 0.33 -0.75 4.62 4.42 2gdaA12 PHE 25 HB2 0.13 0.06 0.01 -0.04 3.15 3.31 2gdaA12 PHE 25 HB3 0.15 -0.04 0.05 -0.04 3.06 3.18 2gdaA12 PHE 25 HD2 0.20 0.03 -0.07 -0.04 7.28 7.40 2gdaA12 PHE 25 HE2 0.27 0.02 -0.28 -0.04 7.38 7.35 2gdaA12 PHE 25 HZ 0.31 0.19 -0.06 -0.04 7.32 7.72 2gdaA12 PHE 26 H 0.35 0.39 -0.25 -0.55 8.34 8.28 2gdaA12 PHE 26 HA -0.26 0.03 0.29 -0.75 4.62 3.92 2gdaA12 PHE 26 HB2 0.14 0.03 0.11 -0.04 3.15 3.39 2gdaA12 PHE 26 HB3 0.12 0.14 0.15 -0.04 3.06 3.43 2gdaA12 PHE 26 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.18 2gdaA12 PHE 26 HE2 -0.17 -0.05 -0.20 -0.04 7.38 6.92 2gdaA12 PHE 26 HZ -0.09 0.04 -0.23 -0.04 7.32 6.99 2gdaA12 LYS 27 H 0.03 0.49 -0.20 -0.55 8.42 8.19 2gdaA12 LYS 27 HA -0.46 0.01 0.38 -0.75 4.32 3.50 2gdaA12 LYS 27 HB2 -0.21 -0.02 0.05 -0.04 1.87 1.65 2gdaA12 LYS 27 HB3 -0.01 0.04 0.06 -0.04 1.79 1.85 2gdaA12 LYS 27 HG2 -0.10 0.05 -0.14 -0.04 1.46 1.24 2gdaA12 LYS 27 HG3 -0.21 -0.01 0.06 -0.04 1.46 1.26 2gdaA12 LYS 27 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 2gdaA12 LYS 27 HD3 0.08 -0.03 -0.03 -0.04 1.68 1.66 2gdaA12 LYS 27 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 2gdaA12 LYS 27 HE3 0.01 0.03 -0.04 -0.04 2.99 2.94 2gdaA12 ARG 28 H -0.10 0.36 -0.29 -0.55 8.46 7.87 2gdaA12 ARG 28 HA -0.06 0.21 0.53 -0.75 4.34 4.27 2gdaA12 ARG 28 HB2 0.15 0.09 0.07 -0.04 1.90 2.17 2gdaA12 ARG 28 HB3 0.19 -0.02 -0.04 -0.04 1.80 1.88 2gdaA12 ARG 28 HG2 0.05 -0.05 0.00 -0.04 1.67 1.63 2gdaA12 ARG 28 HG3 0.00 0.07 0.00 -0.04 1.67 1.70 2gdaA12 ARG 28 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 2gdaA12 ARG 28 HD3 0.01 -0.05 -0.09 -0.04 3.22 3.05 2gdaA12 ALA 29 H -0.45 0.31 -0.25 -0.55 8.40 7.47 2gdaA12 ALA 29 HA -0.57 0.01 0.14 -0.75 4.34 3.17 2gdaA12 ALA 29 HB3 -0.80 -0.03 -0.03 -0.04 1.41 0.50 2gdaA12 VAL 30 H -0.29 0.26 -0.36 -0.55 8.24 7.29 2gdaA12 VAL 30 HA -0.01 0.07 0.59 -0.75 4.13 4.03 2gdaA12 VAL 30 HB -0.46 0.04 0.14 -0.04 2.12 1.80 2gdaA12 VAL 30 HG13 -0.22 -0.03 -0.10 -0.04 0.97 0.59 2gdaA12 VAL 30 HG23 -0.90 -0.05 -0.02 -0.04 0.95 -0.06 2gdaA12 GLU 31 H -0.20 0.28 -0.14 -0.55 8.60 8.00 2gdaA12 GLU 31 HA -0.08 0.10 0.69 -0.75 4.29 4.24 2gdaA12 GLU 31 HB2 -0.12 0.14 0.26 -0.04 2.09 2.34 2gdaA12 GLU 31 HB3 -0.07 -0.05 0.18 -0.04 1.99 2.01 2gdaA12 GLU 31 HG2 -0.10 0.01 -0.03 -0.04 2.34 2.19 2gdaA12 GLU 31 HG3 -0.17 -0.03 0.02 -0.04 2.34 2.12 2gdaA12 GLY 32 H -0.06 0.51 -0.53 -0.55 8.43 7.80 2gdaA12 GLY 32 HA2 -0.04 -0.08 0.25 -0.51 4.01 3.63 2gdaA12 GLY 32 HA3 -0.02 0.19 0.46 -0.51 4.01 4.13 2gdaA12 GLN 33 H -0.03 0.16 0.16 -0.55 8.47 8.21 2gdaA12 GLN 33 HA -0.08 0.17 0.83 -0.75 4.36 4.53 2gdaA12 GLN 33 HB2 -0.05 0.01 -0.01 -0.04 2.15 2.05 2gdaA12 GLN 33 HB3 -0.07 -0.03 0.10 -0.04 2.02 1.97 2gdaA12 GLN 33 HG2 -0.07 -0.03 -0.06 -0.04 2.40 2.19 2gdaA12 GLN 33 HG3 -0.13 -0.04 -0.29 -0.04 2.39 1.89 2gdaA12 GLN 33 HE21 -0.20 0.12 -0.09 -0.04 6.97 6.76 2gdaA12 GLN 33 HE22 -0.06 -0.02 0.07 -0.04 7.69 7.63 2gdaA12 HIS 34 H -0.29 0.35 0.21 -0.55 8.41 8.14 2gdaA12 HIS 34 HA -0.29 0.09 0.69 -0.75 4.63 4.36 2gdaA12 HIS 34 HB2 -0.65 0.07 -0.01 -0.04 3.26 2.63 2gdaA12 HIS 34 HB3 -0.65 -0.03 -0.14 -0.04 3.20 2.33 2gdaA12 HIS 34 HD2 0.16 -0.05 -0.07 -0.04 6.97 6.97 2gdaA12 HIS 34 HE1 -0.08 -0.04 -0.22 -0.04 7.75 7.37 2gdaA12 ASN 35 H -0.28 0.18 0.08 -0.55 8.53 7.96 2gdaA12 ASN 35 HA -0.24 0.14 0.70 -0.75 4.76 4.61 2gdaA12 ASN 35 HB2 -0.13 0.02 0.03 -0.04 2.88 2.76 2gdaA12 ASN 35 HB3 -0.10 -0.01 0.15 -0.04 2.79 2.80 2gdaA12 ASN 35 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.90 2gdaA12 ASN 35 HD22 -0.01 -0.00 -0.08 -0.04 7.74 7.61 2gdaA12 TYR 36 H -0.02 0.47 0.28 -0.55 8.29 8.47 2gdaA12 TYR 36 HA 0.06 0.09 0.60 -0.75 4.56 4.55 2gdaA12 TYR 36 HB2 0.08 -0.11 -0.10 -0.04 3.06 2.89 2gdaA12 TYR 36 HB3 0.12 0.00 -0.35 -0.04 2.98 2.71 2gdaA12 TYR 36 HD2 0.09 0.03 -0.10 -0.04 7.15 7.13 2gdaA12 TYR 36 HE2 -0.38 0.00 -0.01 -0.04 6.85 6.42 2gdaA12 LEU 37 H 0.16 0.17 0.03 -0.55 8.37 8.18 2gdaA12 LEU 37 HA 0.11 0.04 0.54 -0.75 4.35 4.28 2gdaA12 LEU 37 HB2 0.07 0.19 -0.04 -0.04 1.64 1.82 2gdaA12 LEU 37 HB3 0.06 0.03 0.07 -0.04 1.64 1.76 2gdaA12 LEU 37 HG 0.04 -0.09 -0.13 -0.04 1.64 1.43 2gdaA12 LEU 37 HD13 0.05 -0.02 0.07 -0.04 0.93 0.99 2gdaA12 LEU 37 HD23 0.03 0.03 -0.01 -0.04 0.89 0.90 2gdaA12 CYS 38 H 0.06 0.23 0.10 -0.55 8.50 8.34 2gdaA12 CYS 38 HA 0.04 0.06 0.41 -0.75 4.58 4.33 2gdaA12 CYS 38 HB2 0.06 0.07 -0.13 -0.04 2.97 2.92 2gdaA12 CYS 38 HB3 0.04 0.06 0.05 -0.04 2.97 3.08 2gdaA12 ALA 39 H 0.04 0.12 0.18 -0.55 8.40 8.19 2gdaA12 ALA 39 HA 0.02 0.25 0.65 -0.75 4.34 4.51 2gdaA12 ALA 39 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 2gdaA12 GLY 40 H 0.03 -0.15 -0.03 -0.55 8.43 7.73 2gdaA12 GLY 40 HA2 0.02 0.27 0.71 -0.51 4.01 4.49 2gdaA12 GLY 40 HA3 0.02 0.01 0.25 -0.51 4.01 3.79 2gdaA12 ARG 41 H 0.02 -0.12 -0.41 -0.55 8.46 7.40 2gdaA12 ARG 41 HA 0.01 0.27 0.73 -0.75 4.34 4.60 2gdaA12 ARG 41 HB2 0.02 -0.20 0.17 -0.04 1.90 1.85 2gdaA12 ARG 41 HB3 0.02 0.01 0.04 -0.04 1.80 1.82 2gdaA12 ARG 41 HG2 0.02 -0.06 -0.22 -0.04 1.67 1.36 2gdaA12 ARG 41 HG3 0.02 0.02 0.00 -0.04 1.67 1.67 2gdaA12 ARG 41 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2gdaA12 ARG 41 HD3 0.01 0.16 0.01 -0.04 3.22 3.36 2gdaA12 ASN 42 H 0.02 -0.06 0.10 -0.55 8.53 8.04 2gdaA12 ASN 42 HA 0.01 -0.05 0.37 -0.75 4.76 4.34 2gdaA12 ASN 42 HB2 0.01 0.07 -0.01 -0.04 2.88 2.90 2gdaA12 ASN 42 HB3 0.01 0.18 0.15 -0.04 2.79 3.08 2gdaA12 ASN 42 HD21 0.00 0.04 0.08 -0.04 7.03 7.11 2gdaA12 ASN 42 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2gdaA12 ASP 43 H 0.01 -0.14 0.09 -0.55 8.40 7.81 2gdaA12 ASP 43 HA 0.01 0.26 0.79 -0.75 4.63 4.94 2gdaA12 ASP 43 HB2 0.01 0.02 -0.10 -0.04 2.71 2.59 2gdaA12 ASP 43 HB3 0.01 0.10 -0.03 -0.04 2.70 2.73 2gdaA12 CYS 44 H 0.01 -0.07 0.12 -0.55 8.50 8.02 2gdaA12 CYS 44 HA 0.01 0.08 0.29 -0.75 4.58 4.20 2gdaA12 CYS 44 HB2 0.01 0.09 -0.12 -0.04 2.97 2.91 2gdaA12 CYS 44 HB3 0.01 0.05 0.09 -0.04 2.97 3.08 2gdaA12 ILE 45 H 0.00 0.16 0.18 -0.55 8.25 8.04 2gdaA12 ILE 45 HA -0.00 0.16 0.77 -0.75 4.18 4.36 2gdaA12 ILE 45 HB -0.00 -0.06 0.10 -0.04 1.89 1.88 2gdaA12 ILE 45 HG12 -0.00 -0.01 -0.01 -0.04 1.49 1.43 2gdaA12 ILE 45 HG13 -0.00 0.05 -0.00 -0.04 1.21 1.21 2gdaA12 ILE 45 HG23 -0.00 -0.00 -0.21 -0.04 0.93 0.67 2gdaA12 ILE 45 HD13 0.00 0.02 -0.14 -0.04 0.88 0.72 2gdaA12 ILE 46 H -0.00 0.27 0.06 -0.55 8.25 8.03 2gdaA12 ILE 46 HA -0.01 0.02 0.70 -0.75 4.18 4.14 2gdaA12 ILE 46 HB 0.00 0.01 -0.09 -0.04 1.89 1.77 2gdaA12 ILE 46 HG12 0.01 -0.27 -0.15 -0.04 1.49 1.04 2gdaA12 ILE 46 HG13 -0.02 0.04 -0.04 -0.04 1.21 1.15 2gdaA12 ILE 46 HG23 -0.02 0.03 -0.22 -0.04 0.93 0.68 2gdaA12 ILE 46 HD13 0.01 0.05 -0.27 -0.04 0.88 0.63 2gdaA12 ASP 47 H -0.01 0.11 0.15 -0.55 8.40 8.10 2gdaA12 ASP 47 HA -0.02 0.13 0.24 -0.75 4.63 4.24 2gdaA12 ASP 47 HB2 -0.01 0.07 0.09 -0.04 2.71 2.82 2gdaA12 ASP 47 HB3 -0.01 0.18 -0.16 -0.04 2.70 2.67 2gdaA12 LYS 48 H -0.01 0.33 0.10 -0.55 8.42 8.28 2gdaA12 LYS 48 HA -0.02 0.04 0.30 -0.75 4.32 3.90 2gdaA12 LYS 48 HB2 -0.01 -0.01 0.16 -0.04 1.87 1.98 2gdaA12 LYS 48 HB3 -0.01 0.03 0.09 -0.04 1.79 1.86 2gdaA12 LYS 48 HG2 -0.01 0.19 0.15 -0.04 1.46 1.75 2gdaA12 LYS 48 HG3 -0.01 -0.09 0.01 -0.04 1.46 1.34 2gdaA12 LYS 48 HD2 -0.01 -0.06 0.11 -0.04 1.69 1.70 2gdaA12 LYS 48 HD3 -0.01 0.06 0.08 -0.04 1.68 1.77 2gdaA12 LYS 48 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 2gdaA12 LYS 48 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2gdaA12 ILE 49 H -0.01 -0.09 -0.51 -0.55 8.25 7.09 2gdaA12 ILE 49 HA -0.01 0.24 0.89 -0.75 4.18 4.55 2gdaA12 ILE 49 HB -0.00 -0.07 0.05 -0.04 1.89 1.83 2gdaA12 ILE 49 HG12 -0.00 0.08 -0.04 -0.04 1.49 1.48 2gdaA12 ILE 49 HG13 -0.01 -0.09 -0.33 -0.04 1.21 0.75 2gdaA12 ILE 49 HG23 -0.00 0.02 -0.12 -0.04 0.93 0.79 2gdaA12 ILE 49 HD13 -0.00 0.02 -0.03 -0.04 0.88 0.82 2gdaA12 ARG 50 H -0.01 0.01 0.05 -0.55 8.46 7.96 2gdaA12 ARG 50 HA -0.00 0.13 0.40 -0.75 4.34 4.11 2gdaA12 ARG 50 HB2 -0.00 -0.08 0.22 -0.04 1.90 2.00 2gdaA12 ARG 50 HB3 0.00 0.04 0.23 -0.04 1.80 2.03 2gdaA12 ARG 50 HG2 -0.00 0.09 0.10 -0.04 1.67 1.82 2gdaA12 ARG 50 HG3 0.00 0.01 0.07 -0.04 1.67 1.71 2gdaA12 ARG 50 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.12 2gdaA12 ARG 50 HD3 -0.00 -0.13 0.04 -0.04 3.22 3.09 2gdaA12 ARG 51 H -0.02 0.20 -0.45 -0.55 8.46 7.64 2gdaA12 ARG 51 HA -0.02 0.11 0.42 -0.75 4.34 4.09 2gdaA12 ARG 51 HB2 -0.08 -0.04 0.06 -0.04 1.90 1.80 2gdaA12 ARG 51 HB3 -0.04 0.14 0.07 -0.04 1.80 1.93 2gdaA12 ARG 51 HG2 -0.04 0.03 -0.28 -0.04 1.67 1.33 2gdaA12 ARG 51 HG3 -0.06 -0.06 -0.09 -0.04 1.67 1.42 2gdaA12 ARG 51 HD2 -0.02 -0.01 -0.22 -0.04 3.22 2.92 2gdaA12 ARG 51 HD3 -0.02 -0.03 -0.24 -0.04 3.22 2.89 2gdaA12 LYS 52 H -0.01 0.27 -0.25 -0.55 8.42 7.88 2gdaA12 LYS 52 HA -0.00 0.12 0.47 -0.75 4.32 4.16 2gdaA12 LYS 52 HB2 0.00 0.02 0.09 -0.04 1.87 1.93 2gdaA12 LYS 52 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.76 2gdaA12 LYS 52 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 2gdaA12 LYS 52 HG3 -0.00 0.11 0.08 -0.04 1.46 1.61 2gdaA12 LYS 52 HD2 0.00 0.01 -0.40 -0.04 1.69 1.26 2gdaA12 LYS 52 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.55 2gdaA12 LYS 52 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2gdaA12 LYS 52 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2gdaA12 ASN 53 H 0.00 0.20 -0.37 -0.55 8.53 7.82 2gdaA12 ASN 53 HA 0.01 0.13 0.62 -0.75 4.76 4.77 2gdaA12 ASN 53 HB2 0.01 0.14 0.10 -0.04 2.88 3.09 2gdaA12 ASN 53 HB3 0.01 -0.04 0.07 -0.04 2.79 2.79 2gdaA12 ASN 53 HD21 0.00 0.01 0.12 -0.04 7.03 7.12 2gdaA12 ASN 53 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 2gdaA12 CYS 54 H 0.02 0.24 -0.25 -0.55 8.50 7.96 2gdaA12 CYS 54 HA 0.06 0.19 0.69 -0.75 4.58 4.76 2gdaA12 CYS 54 HB2 0.04 0.20 -0.21 -0.04 2.97 2.95 2gdaA12 CYS 54 HB3 0.03 0.03 -0.02 -0.04 2.97 2.97 2gdaA12 PRO 55 HA 0.05 0.15 0.70 -0.51 4.44 4.83 2gdaA12 PRO 55 HB2 0.40 0.02 0.07 -0.04 2.28 2.73 2gdaA12 PRO 55 HB3 0.10 0.10 0.06 -0.04 2.02 2.24 2gdaA12 PRO 55 HG2 0.24 0.06 0.04 -0.04 2.03 2.32 2gdaA12 PRO 55 HG3 0.13 0.13 0.06 -0.04 2.03 2.30 2gdaA12 PRO 55 HD2 0.12 0.04 0.23 -0.04 3.68 4.02 2gdaA12 PRO 55 HD3 0.07 0.24 0.00 -0.04 3.65 3.92 2gdaA12 ALA 56 H 0.15 0.11 -0.13 -0.55 8.40 7.98 2gdaA12 ALA 56 HA 0.13 0.22 0.47 -0.75 4.34 4.41 2gdaA12 ALA 56 HB3 0.11 -0.03 -0.07 -0.04 1.41 1.38 2gdaA12 CYS 57 H 0.07 0.10 -0.07 -0.55 8.50 8.05 2gdaA12 CYS 57 HA 0.03 0.14 0.41 -0.75 4.58 4.41 2gdaA12 CYS 57 HB2 0.03 0.00 -0.04 -0.04 2.97 2.93 2gdaA12 CYS 57 HB3 0.02 0.07 -0.09 -0.04 2.97 2.93 2gdaA12 ARG 58 H 0.08 0.09 -0.50 -0.55 8.46 7.58 2gdaA12 ARG 58 HA 0.04 0.07 0.28 -0.75 4.34 3.97 2gdaA12 ARG 58 HB2 0.09 0.20 -0.08 -0.04 1.90 2.07 2gdaA12 ARG 58 HB3 -0.17 -0.02 -0.14 -0.04 1.80 1.43 2gdaA12 ARG 58 HG2 -0.04 -0.03 -0.01 -0.04 1.67 1.55 2gdaA12 ARG 58 HG3 -0.18 0.12 0.08 -0.04 1.67 1.65 2gdaA12 ARG 58 HD2 -0.09 -0.05 -0.15 -0.04 3.22 2.89 2gdaA12 ARG 58 HD3 -0.12 0.01 -0.07 -0.04 3.22 3.00 2gdaA12 TYR 59 H 0.30 0.27 -0.47 -0.55 8.29 7.84 2gdaA12 TYR 59 HA 0.22 0.06 0.43 -0.75 4.56 4.51 2gdaA12 TYR 59 HB2 0.05 0.05 0.04 -0.04 3.06 3.17 2gdaA12 TYR 59 HB3 -0.37 0.09 0.10 -0.04 2.98 2.76 2gdaA12 TYR 59 HD2 -0.25 -0.05 -0.09 -0.04 7.15 6.72 2gdaA12 TYR 59 HE2 -0.08 -0.00 -0.16 -0.04 6.85 6.56 2gdaA12 ARG 60 H 0.05 0.39 -0.07 -0.55 8.46 8.27 2gdaA12 ARG 60 HA -0.13 0.11 0.45 -0.75 4.34 4.01 2gdaA12 ARG 60 HB2 -0.03 0.03 0.07 -0.04 1.90 1.93 2gdaA12 ARG 60 HB3 -0.01 -0.00 0.04 -0.04 1.80 1.79 2gdaA12 ARG 60 HG2 0.00 -0.06 -0.03 -0.04 1.67 1.54 2gdaA12 ARG 60 HG3 0.00 0.09 0.11 -0.04 1.67 1.83 2gdaA12 ARG 60 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.13 2gdaA12 ARG 60 HD3 -0.02 0.01 -0.23 -0.04 3.22 2.93 2gdaA12 LYS 61 H -0.00 0.46 -0.21 -0.55 8.42 8.11 2gdaA12 LYS 61 HA -0.04 0.09 0.41 -0.75 4.32 4.03 2gdaA12 LYS 61 HB2 -0.01 0.05 0.11 -0.04 1.87 1.97 2gdaA12 LYS 61 HB3 -0.00 -0.07 0.14 -0.04 1.79 1.82 2gdaA12 LYS 61 HG2 -0.02 0.13 0.08 -0.04 1.46 1.61 2gdaA12 LYS 61 HG3 -0.03 -0.01 -0.03 -0.04 1.46 1.35 2gdaA12 LYS 61 HD2 -0.01 -0.09 0.06 -0.04 1.69 1.60 2gdaA12 LYS 61 HD3 -0.02 0.09 0.07 -0.04 1.68 1.78 2gdaA12 LYS 61 HE2 -0.02 -0.00 0.03 -0.04 2.99 2.95 2gdaA12 LYS 61 HE3 -0.03 0.03 0.06 -0.04 2.99 3.01 2gdaA12 CYS 62 H -0.06 0.39 -0.16 -0.55 8.50 8.13 2gdaA12 CYS 62 HA -0.13 0.04 0.37 -0.75 4.58 4.10 2gdaA12 CYS 62 HB2 -0.31 -0.07 0.04 -0.04 2.97 2.58 2gdaA12 CYS 62 HB3 -0.05 -0.01 0.11 -0.04 2.97 2.98 2gdaA12 LEU 63 H -0.24 0.33 -0.33 -0.55 8.37 7.59 2gdaA12 LEU 63 HA -0.21 0.07 0.44 -0.75 4.35 3.90 2gdaA12 LEU 63 HB2 -0.20 0.09 0.11 -0.04 1.64 1.61 2gdaA12 LEU 63 HB3 -0.12 0.01 -0.01 -0.04 1.64 1.47 2gdaA12 LEU 63 HG -0.38 0.00 0.02 -0.04 1.64 1.25 2gdaA12 LEU 63 HD13 -0.48 -0.01 -0.05 -0.04 0.93 0.35 2gdaA12 LEU 63 HD23 0.02 0.00 -0.03 -0.04 0.89 0.83 2gdaA12 GLN 64 H -0.10 0.39 -0.17 -0.55 8.47 8.05 2gdaA12 GLN 64 HA -0.05 0.04 0.39 -0.75 4.36 3.99 2gdaA12 GLN 64 HB2 -0.05 0.07 0.21 -0.04 2.15 2.34 2gdaA12 GLN 64 HB3 -0.04 -0.04 0.05 -0.04 2.02 1.96 2gdaA12 GLN 64 HG2 -0.05 0.05 0.08 -0.04 2.40 2.44 2gdaA12 GLN 64 HG3 -0.03 -0.08 -0.00 -0.04 2.39 2.23 2gdaA12 GLN 64 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.89 2gdaA12 GLN 64 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 2gdaA12 ALA 65 H -0.09 0.22 -0.44 -0.55 8.40 7.54 2gdaA12 ALA 65 HA -0.05 0.05 0.43 -0.75 4.34 4.02 2gdaA12 ALA 65 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 2gdaA12 GLY 66 H -0.09 0.16 -0.22 -0.55 8.43 7.73 2gdaA12 GLY 66 HA2 -0.04 0.12 0.19 -0.51 4.01 3.78 2gdaA12 GLY 66 HA3 -0.03 0.11 0.74 -0.51 4.01 4.32 2gdaA12 MET 67 H -0.13 0.22 0.16 -0.55 8.47 8.18 2gdaA12 MET 67 HA -0.01 -0.11 0.32 -0.75 4.52 3.97 2gdaA12 MET 67 HB2 -0.59 0.09 -0.10 -0.04 2.15 1.51 2gdaA12 MET 67 HB3 -0.32 -0.11 -0.01 -0.04 2.03 1.55 2gdaA12 MET 67 HG2 -0.05 -0.19 0.04 -0.04 2.63 2.39 2gdaA12 MET 67 HG3 -0.15 0.10 -0.02 -0.04 2.56 2.45 2gdaA12 MET 67 HE3 0.20 0.04 -0.06 -0.04 2.10 2.24 2gdaA12 ASN 68 H 0.24 0.03 0.14 -0.55 8.53 8.39 2gdaA12 ASN 68 HA 0.30 0.09 0.41 -0.75 4.76 4.81 2gdaA12 ASN 68 HB2 0.08 0.20 -0.28 -0.04 2.88 2.84 2gdaA12 ASN 68 HB3 0.09 -0.08 -0.25 -0.04 2.79 2.50 2gdaA12 ASN 68 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 2gdaA12 ASN 68 HD22 0.04 0.02 -0.05 -0.04 7.74 7.71 2gdaA12 LEU 69 H 0.03 0.28 -0.01 -0.55 8.37 8.13 2gdaA12 LEU 69 HA -0.14 0.07 0.59 -0.75 4.35 4.11 2gdaA12 LEU 69 HB2 -0.76 -0.04 -0.03 -0.04 1.64 0.77 2gdaA12 LEU 69 HB3 -0.57 0.06 0.10 -0.04 1.64 1.18 2gdaA12 LEU 69 HG -0.78 -0.03 0.01 -0.04 1.64 0.81 2gdaA12 LEU 69 HD13 -0.31 0.02 0.11 -0.04 0.93 0.71 2gdaA12 LEU 69 HD23 -0.60 -0.00 0.04 -0.04 0.89 0.28 2gdaA12 GLU 70 H 0.07 0.25 -1.04 -0.55 8.60 7.34 2gdaA12 GLU 70 HA 0.03 0.07 0.28 -0.75 4.29 3.92 2gdaA12 GLU 70 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 2gdaA12 GLU 70 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 2gdaA12 GLU 70 HG2 -0.02 0.05 0.19 -0.04 2.34 2.52 2gdaA12 GLU 70 HG3 -0.05 0.03 -0.19 -0.04 2.34 2.09 2gdaA12 ALA 71 H 0.12 0.20 0.10 -0.55 8.40 8.27 2gdaA12 ALA 71 HA 0.06 0.14 0.78 -0.75 4.34 4.57 2gdaA12 ALA 71 HB3 0.12 -0.00 -0.12 -0.04 1.41 1.37 2gdaA12 ARG 72 H 0.04 0.18 0.05 -0.55 8.46 8.18 2gdaA12 ARG 72 HA 0.02 0.06 0.19 -0.75 4.34 3.86 2gdaA12 ARG 72 HB2 0.04 0.13 0.19 -0.04 1.90 2.21 2gdaA12 ARG 72 HB3 0.02 -0.02 0.07 -0.04 1.80 1.83 2gdaA12 ARG 72 HG2 0.05 0.08 -0.35 -0.04 1.67 1.40 2gdaA12 ARG 72 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.58 2gdaA12 ARG 72 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2gdaA12 ARG 72 HD3 0.02 -0.05 0.01 -0.04 3.22 3.17