============================================================================= 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 8.852 -8.763 4.902 -99.200 -91.000 TYR 14 0.840 5.763 -8.878 0.871 -99.200 -91.000 PHE 25 1.000 -3.071 -2.123 1.798 -99.200 -91.000 PHE 26 1.000 1.861 -6.135 -2.575 -99.200 -91.000 HIS 34 0.900 -8.085 -7.565 2.381 -99.200 -91.000 TYR 36 0.840 -8.359 -3.054 -0.469 -99.200 -91.000 TYR 59 0.840 -4.324 -4.535 -4.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gdaA17 LEU 1 HA -0.01 -0.22 0.31 -0.75 4.35 3.67 2gdaA17 LEU 1 HB2 -0.01 -0.00 -0.08 -0.04 1.64 1.50 2gdaA17 LEU 1 HB3 -0.01 0.07 -0.16 -0.04 1.64 1.50 2gdaA17 LEU 1 HG -0.01 -0.00 -0.01 -0.04 1.64 1.58 2gdaA17 LEU 1 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 2gdaA17 LEU 1 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.70 2gdaA17 CYS 2 H -0.01 0.62 0.10 -0.55 8.50 8.66 2gdaA17 CYS 2 HA -0.01 0.14 0.38 -0.75 4.58 4.34 2gdaA17 CYS 2 HB2 -0.01 0.06 -0.14 -0.04 2.97 2.84 2gdaA17 CYS 2 HB3 -0.01 -0.30 0.03 -0.04 2.97 2.64 2gdaA17 LEU 3 H -0.02 0.36 0.29 -0.55 8.37 8.45 2gdaA17 LEU 3 HA -0.01 0.24 0.77 -0.75 4.35 4.59 2gdaA17 LEU 3 HB2 -0.02 -0.05 0.11 -0.04 1.64 1.63 2gdaA17 LEU 3 HB3 -0.02 0.04 0.19 -0.04 1.64 1.80 2gdaA17 LEU 3 HG -0.01 0.27 -0.04 -0.04 1.64 1.81 2gdaA17 LEU 3 HD13 -0.02 -0.04 0.08 -0.04 0.93 0.90 2gdaA17 LEU 3 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2gdaA17 VAL 4 H -0.01 -0.17 -0.34 -0.55 8.24 7.17 2gdaA17 VAL 4 HA -0.01 0.32 0.76 -0.75 4.13 4.45 2gdaA17 VAL 4 HB 0.01 -0.19 0.07 -0.04 2.12 1.97 2gdaA17 VAL 4 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.90 2gdaA17 VAL 4 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.76 2gdaA17 CYS 5 H -0.02 -0.05 -0.02 -0.55 8.50 7.86 2gdaA17 CYS 5 HA -0.03 0.34 0.43 -0.75 4.58 4.56 2gdaA17 CYS 5 HB2 -0.06 0.09 -0.09 -0.04 2.97 2.88 2gdaA17 CYS 5 HB3 -0.07 0.03 -0.11 -0.04 2.97 2.78 2gdaA17 SER 6 H -0.02 0.00 -0.58 -0.55 8.46 7.32 2gdaA17 SER 6 HA -0.01 0.45 0.29 -0.75 4.49 4.47 2gdaA17 SER 6 HB2 -0.01 -0.19 0.01 -0.04 3.95 3.71 2gdaA17 SER 6 HB3 -0.01 0.08 0.08 -0.04 3.93 4.03 2gdaA17 ASP 7 H -0.01 -0.08 -0.11 -0.55 8.40 7.64 2gdaA17 ASP 7 HA -0.01 0.20 0.74 -0.75 4.63 4.81 2gdaA17 ASP 7 HB2 -0.02 0.14 -0.18 -0.04 2.71 2.60 2gdaA17 ASP 7 HB3 -0.02 -0.19 -0.14 -0.04 2.70 2.31 2gdaA17 GLU 8 H -0.01 0.16 0.13 -0.55 8.60 8.34 2gdaA17 GLU 8 HA -0.01 0.12 0.56 -0.75 4.29 4.20 2gdaA17 GLU 8 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 2gdaA17 GLU 8 HB3 -0.01 0.10 0.09 -0.04 1.99 2.13 2gdaA17 GLU 8 HG2 -0.01 0.06 0.06 -0.04 2.34 2.41 2gdaA17 GLU 8 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 2gdaA17 ALA 9 H -0.01 0.27 0.17 -0.55 8.40 8.28 2gdaA17 ALA 9 HA -0.01 -0.13 0.47 -0.75 4.34 3.92 2gdaA17 ALA 9 HB3 -0.01 0.03 -0.40 -0.04 1.41 1.00 2gdaA17 SER 10 H -0.00 0.12 0.23 -0.55 8.46 8.27 2gdaA17 SER 10 HA -0.00 0.16 0.70 -0.75 4.49 4.59 2gdaA17 SER 10 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 2gdaA17 SER 10 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 2gdaA17 GLY 11 H 0.00 0.28 0.20 -0.55 8.43 8.36 2gdaA17 GLY 11 HA2 -0.00 0.02 0.24 -0.51 4.01 3.76 2gdaA17 GLY 11 HA3 0.01 0.17 0.51 -0.51 4.01 4.19 2gdaA17 CYS 12 H -0.01 0.15 0.11 -0.55 8.50 8.20 2gdaA17 CYS 12 HA -0.01 -0.01 0.64 -0.75 4.58 4.44 2gdaA17 CYS 12 HB2 -0.03 -0.01 -0.29 -0.04 2.97 2.61 2gdaA17 CYS 12 HB3 -0.02 -0.07 -0.28 -0.04 2.97 2.56 2gdaA17 HIS 13 H -0.05 -0.13 0.18 -0.55 8.41 7.86 2gdaA17 HIS 13 HA -0.19 0.20 0.66 -0.75 4.63 4.55 2gdaA17 HIS 13 HB2 -0.19 0.08 -0.26 -0.04 3.26 2.85 2gdaA17 HIS 13 HB3 -0.53 -0.10 -0.05 -0.04 3.20 2.47 2gdaA17 HIS 13 HD2 -0.10 0.09 0.01 -0.04 6.97 6.93 2gdaA17 HIS 13 HE1 -0.04 0.00 0.02 -0.04 7.75 7.69 2gdaA17 TYR 14 H -0.05 -0.18 0.06 -0.55 8.29 7.57 2gdaA17 TYR 14 HA 0.03 0.23 0.81 -0.75 4.56 4.88 2gdaA17 TYR 14 HB2 0.03 -0.11 0.12 -0.04 3.06 3.06 2gdaA17 TYR 14 HB3 0.14 0.06 -0.05 -0.04 2.98 3.10 2gdaA17 TYR 14 HD2 0.22 -0.04 0.09 -0.04 7.15 7.38 2gdaA17 TYR 14 HE2 0.19 0.11 0.02 -0.04 6.85 7.13 2gdaA17 GLY 15 H 0.13 -0.10 0.24 -0.55 8.43 8.15 2gdaA17 GLY 15 HA2 0.03 0.21 0.68 -0.51 4.01 4.42 2gdaA17 GLY 15 HA3 0.03 0.22 0.37 -0.51 4.01 4.12 2gdaA17 VAL 16 H 0.00 -0.09 -0.03 -0.55 8.24 7.58 2gdaA17 VAL 16 HA -0.02 0.28 0.79 -0.75 4.13 4.43 2gdaA17 VAL 16 HB -0.06 -0.15 -0.21 -0.04 2.12 1.66 2gdaA17 VAL 16 HG13 -0.04 0.07 -0.13 -0.04 0.97 0.83 2gdaA17 VAL 16 HG23 -0.06 0.04 -0.63 -0.04 0.95 0.26 2gdaA17 LEU 17 H -0.02 0.28 0.09 -0.55 8.37 8.17 2gdaA17 LEU 17 HA -0.01 -0.03 0.36 -0.75 4.35 3.91 2gdaA17 LEU 17 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 2gdaA17 LEU 17 HB3 -0.01 0.06 0.19 -0.04 1.64 1.84 2gdaA17 LEU 17 HG -0.01 0.07 -0.27 -0.04 1.64 1.39 2gdaA17 LEU 17 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 2gdaA17 LEU 17 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.87 2gdaA17 THR 18 H -0.00 0.33 0.11 -0.55 8.28 8.17 2gdaA17 THR 18 HA -0.00 -0.10 0.86 -0.75 4.39 4.39 2gdaA17 THR 18 HB 0.03 -0.19 -0.01 -0.04 4.32 4.10 2gdaA17 THR 18 HG23 -0.01 -0.01 -0.20 -0.04 1.22 0.96 2gdaA17 CYS 19 H 0.01 -0.04 0.09 -0.55 8.50 8.01 2gdaA17 CYS 19 HA -0.00 0.11 0.64 -0.75 4.58 4.57 2gdaA17 CYS 19 HB2 -0.00 0.07 0.20 -0.04 2.97 3.20 2gdaA17 CYS 19 HB3 -0.01 0.09 -0.08 -0.04 2.97 2.94 2gdaA17 GLY 20 H -0.00 0.16 0.19 -0.55 8.43 8.23 2gdaA17 GLY 20 HA2 -0.02 0.25 0.64 -0.51 4.01 4.37 2gdaA17 GLY 20 HA3 -0.01 0.12 0.37 -0.51 4.01 3.98 2gdaA17 SER 21 H 0.01 0.07 0.10 -0.55 8.46 8.10 2gdaA17 SER 21 HA 0.05 0.18 0.39 -0.75 4.49 4.35 2gdaA17 SER 21 HB2 0.02 0.08 0.03 -0.04 3.95 4.03 2gdaA17 SER 21 HB3 0.01 0.09 0.07 -0.04 3.93 4.06 2gdaA17 CYS 22 H 0.06 0.02 -0.25 -0.55 8.50 7.78 2gdaA17 CYS 22 HA 0.31 0.12 0.28 -0.75 4.58 4.54 2gdaA17 CYS 22 HB2 0.07 -0.14 0.02 -0.04 2.97 2.88 2gdaA17 CYS 22 HB3 0.15 0.10 0.03 -0.04 2.97 3.21 2gdaA17 LYS 23 H 0.10 0.19 -0.55 -0.55 8.42 7.60 2gdaA17 LYS 23 HA 0.29 0.05 0.38 -0.75 4.32 4.28 2gdaA17 LYS 23 HB2 -0.04 0.06 0.01 -0.04 1.87 1.85 2gdaA17 LYS 23 HB3 -0.03 0.17 0.10 -0.04 1.79 1.99 2gdaA17 LYS 23 HG2 -0.28 -0.04 -0.07 -0.04 1.46 1.03 2gdaA17 LYS 23 HG3 -0.66 0.08 -0.03 -0.04 1.46 0.81 2gdaA17 LYS 23 HD2 -0.09 -0.01 -0.08 -0.04 1.69 1.47 2gdaA17 LYS 23 HD3 0.13 -0.05 -0.43 -0.04 1.68 1.30 2gdaA17 LYS 23 HE2 -0.11 0.03 -0.06 -0.04 2.99 2.81 2gdaA17 LYS 23 HE3 -0.65 0.03 -0.03 -0.04 2.99 2.30 2gdaA17 VAL 24 H 0.11 0.25 -0.06 -0.55 8.24 7.98 2gdaA17 VAL 24 HA 0.13 0.09 0.29 -0.75 4.13 3.88 2gdaA17 VAL 24 HB 0.11 0.05 0.08 -0.04 2.12 2.32 2gdaA17 VAL 24 HG13 0.08 0.01 -0.05 -0.04 0.97 0.97 2gdaA17 VAL 24 HG23 0.03 0.05 0.06 -0.04 0.95 1.04 2gdaA17 PHE 25 H 0.28 0.39 -0.25 -0.55 8.34 8.21 2gdaA17 PHE 25 HA 0.03 0.08 0.36 -0.75 4.62 4.34 2gdaA17 PHE 25 HB2 0.04 0.08 0.01 -0.04 3.15 3.24 2gdaA17 PHE 25 HB3 0.11 -0.07 0.06 -0.04 3.06 3.12 2gdaA17 PHE 25 HD2 0.03 -0.00 -0.04 -0.04 7.28 7.22 2gdaA17 PHE 25 HE2 -0.17 0.04 -0.25 -0.04 7.38 6.95 2gdaA17 PHE 25 HZ -0.24 0.09 -0.09 -0.04 7.32 7.04 2gdaA17 PHE 26 H 0.25 0.36 -0.19 -0.55 8.34 8.21 2gdaA17 PHE 26 HA -0.35 0.03 0.31 -0.75 4.62 3.85 2gdaA17 PHE 26 HB2 0.03 -0.01 0.12 -0.04 3.15 3.25 2gdaA17 PHE 26 HB3 0.13 0.15 0.17 -0.04 3.06 3.46 2gdaA17 PHE 26 HD2 -0.08 0.03 -0.08 -0.04 7.28 7.12 2gdaA17 PHE 26 HE2 -0.20 -0.01 -0.19 -0.04 7.38 6.94 2gdaA17 PHE 26 HZ -0.09 0.11 -0.27 -0.04 7.32 7.03 2gdaA17 LYS 27 H 0.15 0.49 -0.20 -0.55 8.42 8.30 2gdaA17 LYS 27 HA -0.30 0.01 0.36 -0.75 4.32 3.64 2gdaA17 LYS 27 HB2 0.21 -0.02 0.04 -0.04 1.87 2.06 2gdaA17 LYS 27 HB3 0.15 0.02 0.05 -0.04 1.79 1.97 2gdaA17 LYS 27 HG2 0.01 0.05 -0.09 -0.04 1.46 1.39 2gdaA17 LYS 27 HG3 0.03 -0.02 0.03 -0.04 1.46 1.45 2gdaA17 LYS 27 HD2 0.13 0.01 -0.03 -0.04 1.69 1.76 2gdaA17 LYS 27 HD3 0.24 -0.04 -0.06 -0.04 1.68 1.78 2gdaA17 LYS 27 HE2 0.08 -0.03 -0.04 -0.04 2.99 2.96 2gdaA17 LYS 27 HE3 0.09 0.03 -0.04 -0.04 2.99 3.03 2gdaA17 ARG 28 H -0.06 0.32 -0.33 -0.55 8.46 7.83 2gdaA17 ARG 28 HA -0.01 0.23 0.62 -0.75 4.34 4.43 2gdaA17 ARG 28 HB2 0.05 0.14 0.11 -0.04 1.90 2.17 2gdaA17 ARG 28 HB3 0.27 -0.05 -0.06 -0.04 1.80 1.92 2gdaA17 ARG 28 HG2 0.11 -0.05 -0.00 -0.04 1.67 1.68 2gdaA17 ARG 28 HG3 0.07 0.06 0.03 -0.04 1.67 1.79 2gdaA17 ARG 28 HD2 0.04 -0.00 -0.05 -0.04 3.22 3.17 2gdaA17 ARG 28 HD3 0.04 -0.08 -0.21 -0.04 3.22 2.93 2gdaA17 ALA 29 H -0.31 0.39 -0.08 -0.55 8.40 7.85 2gdaA17 ALA 29 HA -0.57 -0.05 0.27 -0.75 4.34 3.24 2gdaA17 ALA 29 HB3 -0.58 -0.01 0.02 -0.04 1.41 0.79 2gdaA17 VAL 30 H -0.29 0.29 -0.35 -0.55 8.24 7.35 2gdaA17 VAL 30 HA -0.04 0.08 0.61 -0.75 4.13 4.02 2gdaA17 VAL 30 HB -0.48 0.04 0.13 -0.04 2.12 1.76 2gdaA17 VAL 30 HG13 -0.25 -0.01 -0.07 -0.04 0.97 0.59 2gdaA17 VAL 30 HG23 -1.08 -0.05 -0.00 -0.04 0.95 -0.22 2gdaA17 GLU 31 H -0.18 0.20 -0.18 -0.55 8.60 7.90 2gdaA17 GLU 31 HA -0.07 0.12 0.70 -0.75 4.29 4.28 2gdaA17 GLU 31 HB2 -0.09 0.19 0.28 -0.04 2.09 2.43 2gdaA17 GLU 31 HB3 -0.05 -0.04 0.19 -0.04 1.99 2.04 2gdaA17 GLU 31 HG2 -0.15 -0.07 -0.02 -0.04 2.34 2.06 2gdaA17 GLU 31 HG3 -0.09 -0.02 0.06 -0.04 2.34 2.25 2gdaA17 GLY 32 H -0.05 0.53 -0.47 -0.55 8.43 7.90 2gdaA17 GLY 32 HA2 -0.03 -0.00 0.31 -0.51 4.01 3.78 2gdaA17 GLY 32 HA3 0.04 0.19 0.32 -0.51 4.01 4.05 2gdaA17 GLN 33 H -0.10 0.20 -0.05 -0.55 8.47 7.98 2gdaA17 GLN 33 HA -0.09 0.11 0.68 -0.75 4.36 4.30 2gdaA17 GLN 33 HB2 -0.09 0.01 0.08 -0.04 2.15 2.11 2gdaA17 GLN 33 HB3 -0.07 0.07 0.01 -0.04 2.02 1.99 2gdaA17 GLN 33 HG2 -0.06 0.01 -0.03 -0.04 2.40 2.28 2gdaA17 GLN 33 HG3 -0.06 -0.04 -0.16 -0.04 2.39 2.08 2gdaA17 GLN 33 HE21 -0.09 -0.01 0.04 -0.04 6.97 6.88 2gdaA17 GLN 33 HE22 -0.07 -0.00 0.03 -0.04 7.69 7.60 2gdaA17 HIS 34 H -0.08 0.20 -0.03 -0.55 8.41 7.95 2gdaA17 HIS 34 HA -0.20 0.12 0.52 -0.75 4.63 4.32 2gdaA17 HIS 34 HB2 -0.78 -0.04 0.11 -0.04 3.26 2.50 2gdaA17 HIS 34 HB3 -0.67 0.01 -0.11 -0.04 3.20 2.39 2gdaA17 HIS 34 HD2 -0.16 0.05 -0.19 -0.04 6.97 6.62 2gdaA17 HIS 34 HE1 0.08 -0.02 -0.08 -0.04 7.75 7.68 2gdaA17 ASN 35 H -0.59 0.03 0.04 -0.55 8.53 7.47 2gdaA17 ASN 35 HA -0.27 -0.06 0.40 -0.75 4.76 4.07 2gdaA17 ASN 35 HB2 -0.12 0.19 0.24 -0.04 2.88 3.15 2gdaA17 ASN 35 HB3 -0.08 -0.01 0.01 -0.04 2.79 2.67 2gdaA17 ASN 35 HD21 -0.07 -0.01 0.01 -0.04 7.03 6.92 2gdaA17 ASN 35 HD22 -0.07 0.02 -0.04 -0.04 7.74 7.62 2gdaA17 TYR 36 H -0.11 0.11 0.11 -0.55 8.29 7.85 2gdaA17 TYR 36 HA 0.04 0.25 0.71 -0.75 4.56 4.80 2gdaA17 TYR 36 HB2 0.07 -0.00 0.00 -0.04 3.06 3.09 2gdaA17 TYR 36 HB3 0.07 -0.14 -0.10 -0.04 2.98 2.77 2gdaA17 TYR 36 HD2 0.00 0.03 -0.07 -0.04 7.15 7.07 2gdaA17 TYR 36 HE2 -0.35 0.04 -0.04 -0.04 6.85 6.46 2gdaA17 LEU 37 H 0.18 0.14 0.08 -0.55 8.37 8.22 2gdaA17 LEU 37 HA 0.07 0.21 0.45 -0.75 4.35 4.33 2gdaA17 LEU 37 HB2 0.08 0.06 0.09 -0.04 1.64 1.83 2gdaA17 LEU 37 HB3 0.07 -0.02 0.17 -0.04 1.64 1.82 2gdaA17 LEU 37 HG 0.04 -0.04 0.18 -0.04 1.64 1.78 2gdaA17 LEU 37 HD13 0.04 0.02 0.00 -0.04 0.93 0.95 2gdaA17 LEU 37 HD23 0.03 0.02 0.06 -0.04 0.89 0.96 2gdaA17 CYS 38 H 0.13 0.33 -0.69 -0.55 8.50 7.72 2gdaA17 CYS 38 HA 0.06 0.01 0.47 -0.75 4.58 4.37 2gdaA17 CYS 38 HB2 0.09 -0.10 0.00 -0.04 2.97 2.91 2gdaA17 CYS 38 HB3 0.07 -0.06 0.07 -0.04 2.97 3.00 2gdaA17 ALA 39 H 0.06 0.14 0.05 -0.55 8.40 8.11 2gdaA17 ALA 39 HA 0.10 0.20 0.76 -0.75 4.34 4.64 2gdaA17 ALA 39 HB3 0.05 0.05 0.03 -0.04 1.41 1.50 2gdaA17 GLY 40 H 0.05 -0.19 0.02 -0.55 8.43 7.76 2gdaA17 GLY 40 HA2 0.04 0.16 0.29 -0.51 4.01 3.99 2gdaA17 GLY 40 HA3 0.03 0.09 0.34 -0.51 4.01 3.97 2gdaA17 ARG 41 H 0.04 -0.04 -0.09 -0.55 8.46 7.82 2gdaA17 ARG 41 HA 0.02 0.29 0.81 -0.75 4.34 4.71 2gdaA17 ARG 41 HB2 0.03 -0.27 0.23 -0.04 1.90 1.85 2gdaA17 ARG 41 HB3 0.02 0.10 0.06 -0.04 1.80 1.94 2gdaA17 ARG 41 HG2 0.03 0.17 -0.11 -0.04 1.67 1.72 2gdaA17 ARG 41 HG3 0.04 -0.26 -0.08 -0.04 1.67 1.33 2gdaA17 ARG 41 HD2 0.03 -0.01 0.12 -0.04 3.22 3.33 2gdaA17 ARG 41 HD3 0.02 0.04 0.04 -0.04 3.22 3.28 2gdaA17 ASN 42 H 0.04 -0.04 0.12 -0.55 8.53 8.10 2gdaA17 ASN 42 HA 0.03 -0.08 0.33 -0.75 4.76 4.29 2gdaA17 ASN 42 HB2 0.04 -0.07 -0.12 -0.04 2.88 2.69 2gdaA17 ASN 42 HB3 0.03 0.21 0.12 -0.04 2.79 3.10 2gdaA17 ASN 42 HD21 0.02 0.03 -0.03 -0.04 7.03 7.01 2gdaA17 ASN 42 HD22 0.02 0.02 -0.04 -0.04 7.74 7.70 2gdaA17 ASP 43 H 0.02 -0.13 0.09 -0.55 8.40 7.83 2gdaA17 ASP 43 HA 0.01 0.26 0.78 -0.75 4.63 4.93 2gdaA17 ASP 43 HB2 0.01 0.03 -0.08 -0.04 2.71 2.63 2gdaA17 ASP 43 HB3 0.01 0.08 -0.03 -0.04 2.70 2.72 2gdaA17 CYS 44 H 0.01 -0.07 0.12 -0.55 8.50 8.02 2gdaA17 CYS 44 HA 0.00 0.10 0.25 -0.75 4.58 4.17 2gdaA17 CYS 44 HB2 0.00 0.07 -0.10 -0.04 2.97 2.90 2gdaA17 CYS 44 HB3 0.00 0.07 0.09 -0.04 2.97 3.09 2gdaA17 ILE 45 H -0.00 0.12 0.17 -0.55 8.25 7.98 2gdaA17 ILE 45 HA -0.00 0.17 0.68 -0.75 4.18 4.27 2gdaA17 ILE 45 HB -0.01 -0.07 0.04 -0.04 1.89 1.82 2gdaA17 ILE 45 HG12 -0.00 -0.02 0.03 -0.04 1.49 1.46 2gdaA17 ILE 45 HG13 -0.00 0.00 -0.01 -0.04 1.21 1.16 2gdaA17 ILE 45 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.72 2gdaA17 ILE 45 HD13 0.00 0.04 -0.11 -0.04 0.88 0.78 2gdaA17 ILE 46 H -0.01 0.31 0.05 -0.55 8.25 8.06 2gdaA17 ILE 46 HA -0.03 0.03 0.55 -0.75 4.18 3.99 2gdaA17 ILE 46 HB -0.01 0.04 -0.05 -0.04 1.89 1.83 2gdaA17 ILE 46 HG12 -0.03 -0.28 -0.17 -0.04 1.49 0.97 2gdaA17 ILE 46 HG13 -0.06 0.10 0.05 -0.04 1.21 1.25 2gdaA17 ILE 46 HG23 -0.04 0.04 -0.15 -0.04 0.93 0.75 2gdaA17 ILE 46 HD13 -0.02 0.08 -0.36 -0.04 0.88 0.54 2gdaA17 ASP 47 H -0.03 0.08 0.04 -0.55 8.40 7.94 2gdaA17 ASP 47 HA -0.02 0.15 0.17 -0.75 4.63 4.18 2gdaA17 ASP 47 HB2 -0.02 0.04 0.10 -0.04 2.71 2.79 2gdaA17 ASP 47 HB3 -0.01 0.17 -0.13 -0.04 2.70 2.68 2gdaA17 LYS 48 H -0.02 0.27 0.08 -0.55 8.42 8.21 2gdaA17 LYS 48 HA -0.03 0.09 0.24 -0.75 4.32 3.87 2gdaA17 LYS 48 HB2 -0.02 0.30 0.18 -0.04 1.87 2.29 2gdaA17 LYS 48 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 2gdaA17 LYS 48 HG2 -0.02 -0.05 0.15 -0.04 1.46 1.50 2gdaA17 LYS 48 HG3 -0.01 -0.04 0.15 -0.04 1.46 1.51 2gdaA17 LYS 48 HD2 -0.01 0.01 0.04 -0.04 1.69 1.68 2gdaA17 LYS 48 HD3 -0.01 -0.02 0.08 -0.04 1.68 1.68 2gdaA17 LYS 48 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2gdaA17 LYS 48 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2gdaA17 ILE 49 H -0.02 -0.12 -0.50 -0.55 8.25 7.07 2gdaA17 ILE 49 HA -0.02 0.24 0.88 -0.75 4.18 4.53 2gdaA17 ILE 49 HB -0.01 -0.09 0.06 -0.04 1.89 1.81 2gdaA17 ILE 49 HG12 -0.01 -0.07 -0.20 -0.04 1.49 1.16 2gdaA17 ILE 49 HG13 -0.01 0.04 -0.04 -0.04 1.21 1.16 2gdaA17 ILE 49 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.77 2gdaA17 ILE 49 HD13 -0.01 0.05 -0.02 -0.04 0.88 0.86 2gdaA17 ARG 50 H -0.02 -0.00 0.02 -0.55 8.46 7.91 2gdaA17 ARG 50 HA -0.02 0.14 0.40 -0.75 4.34 4.11 2gdaA17 ARG 50 HB2 -0.02 -0.06 0.02 -0.04 1.90 1.80 2gdaA17 ARG 50 HB3 -0.01 0.12 0.23 -0.04 1.80 2.10 2gdaA17 ARG 50 HG2 -0.01 -0.10 0.02 -0.04 1.67 1.54 2gdaA17 ARG 50 HG3 -0.01 0.05 0.01 -0.04 1.67 1.68 2gdaA17 ARG 50 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 2gdaA17 ARG 50 HD3 -0.01 0.00 -0.08 -0.04 3.22 3.09 2gdaA17 ARG 51 H -0.04 0.32 -0.34 -0.55 8.46 7.85 2gdaA17 ARG 51 HA -0.06 0.08 0.47 -0.75 4.34 4.08 2gdaA17 ARG 51 HB2 -0.10 -0.05 0.08 -0.04 1.90 1.79 2gdaA17 ARG 51 HB3 -0.06 0.11 0.06 -0.04 1.80 1.87 2gdaA17 ARG 51 HG2 -0.11 -0.01 -0.25 -0.04 1.67 1.26 2gdaA17 ARG 51 HG3 -0.09 -0.10 -0.10 -0.04 1.67 1.34 2gdaA17 ARG 51 HD2 -0.05 0.12 -0.13 -0.04 3.22 3.13 2gdaA17 ARG 51 HD3 -0.05 -0.03 -0.19 -0.04 3.22 2.91 2gdaA17 LYS 52 H -0.04 0.28 -0.29 -0.55 8.42 7.82 2gdaA17 LYS 52 HA -0.06 0.11 0.46 -0.75 4.32 4.07 2gdaA17 LYS 52 HB2 -0.03 0.01 0.09 -0.04 1.87 1.91 2gdaA17 LYS 52 HB3 -0.04 -0.01 0.03 -0.04 1.79 1.73 2gdaA17 LYS 52 HG2 -0.02 0.02 0.03 -0.04 1.46 1.44 2gdaA17 LYS 52 HG3 -0.02 0.10 0.05 -0.04 1.46 1.55 2gdaA17 LYS 52 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 2gdaA17 LYS 52 HD3 -0.02 0.00 -0.42 -0.04 1.68 1.21 2gdaA17 LYS 52 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2gdaA17 LYS 52 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2gdaA17 ASN 53 H -0.03 0.24 -0.42 -0.55 8.53 7.76 2gdaA17 ASN 53 HA -0.01 0.12 0.55 -0.75 4.76 4.66 2gdaA17 ASN 53 HB2 -0.01 0.16 0.08 -0.04 2.88 3.06 2gdaA17 ASN 53 HB3 -0.01 -0.05 0.09 -0.04 2.79 2.78 2gdaA17 ASN 53 HD21 -0.01 0.02 0.10 -0.04 7.03 7.11 2gdaA17 ASN 53 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.69 2gdaA17 CYS 54 H -0.05 0.30 -0.34 -0.55 8.50 7.86 2gdaA17 CYS 54 HA -0.01 0.20 0.64 -0.75 4.58 4.65 2gdaA17 CYS 54 HB2 -0.01 0.11 -0.24 -0.04 2.97 2.79 2gdaA17 CYS 54 HB3 -0.02 -0.30 -0.01 -0.04 2.97 2.61 2gdaA17 PRO 55 HA -0.33 0.16 0.65 -0.51 4.44 4.42 2gdaA17 PRO 55 HB2 -0.22 0.02 -0.03 -0.04 2.28 2.01 2gdaA17 PRO 55 HB3 -0.20 0.06 0.09 -0.04 2.02 1.93 2gdaA17 PRO 55 HG2 0.05 0.10 0.00 -0.04 2.03 2.14 2gdaA17 PRO 55 HG3 -0.07 0.10 -0.04 -0.04 2.03 1.98 2gdaA17 PRO 55 HD2 0.01 0.03 0.15 -0.04 3.68 3.84 2gdaA17 PRO 55 HD3 -0.02 0.25 -0.07 -0.04 3.65 3.76 2gdaA17 ALA 56 H -0.04 0.05 -0.19 -0.55 8.40 7.67 2gdaA17 ALA 56 HA 0.02 0.21 0.59 -0.75 4.34 4.41 2gdaA17 ALA 56 HB3 0.14 0.02 -0.01 -0.04 1.41 1.52 2gdaA17 CYS 57 H 0.02 0.09 -0.01 -0.55 8.50 8.05 2gdaA17 CYS 57 HA 0.06 0.12 0.44 -0.75 4.58 4.46 2gdaA17 CYS 57 HB2 0.00 0.00 -0.01 -0.04 2.97 2.92 2gdaA17 CYS 57 HB3 0.01 0.14 -0.06 -0.04 2.97 3.02 2gdaA17 ARG 58 H -0.01 0.16 -0.38 -0.55 8.46 7.68 2gdaA17 ARG 58 HA 0.03 0.10 0.33 -0.75 4.34 4.04 2gdaA17 ARG 58 HB2 -0.15 0.11 -0.17 -0.04 1.90 1.64 2gdaA17 ARG 58 HB3 -0.08 -0.08 -0.07 -0.04 1.80 1.53 2gdaA17 ARG 58 HG2 -0.12 -0.05 0.03 -0.04 1.67 1.49 2gdaA17 ARG 58 HG3 -0.26 0.13 0.16 -0.04 1.67 1.66 2gdaA17 ARG 58 HD2 -0.21 -0.14 -0.07 -0.04 3.22 2.76 2gdaA17 ARG 58 HD3 -0.23 0.16 0.02 -0.04 3.22 3.13 2gdaA17 TYR 59 H 0.27 0.24 -0.56 -0.55 8.29 7.69 2gdaA17 TYR 59 HA 0.19 0.02 0.40 -0.75 4.56 4.43 2gdaA17 TYR 59 HB2 0.08 0.04 0.09 -0.04 3.06 3.24 2gdaA17 TYR 59 HB3 0.16 0.18 0.15 -0.04 2.98 3.42 2gdaA17 TYR 59 HD2 0.02 -0.04 -0.03 -0.04 7.15 7.06 2gdaA17 TYR 59 HE2 -0.07 -0.00 -0.12 -0.04 6.85 6.61 2gdaA17 ARG 60 H 0.16 0.26 -0.17 -0.55 8.46 8.14 2gdaA17 ARG 60 HA -0.03 0.11 0.47 -0.75 4.34 4.14 2gdaA17 ARG 60 HB2 0.06 0.05 0.14 -0.04 1.90 2.10 2gdaA17 ARG 60 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 2gdaA17 ARG 60 HG2 0.08 0.03 -0.02 -0.04 1.67 1.73 2gdaA17 ARG 60 HG3 0.16 0.11 0.01 -0.04 1.67 1.90 2gdaA17 ARG 60 HD2 0.08 -0.16 -0.09 -0.04 3.22 3.01 2gdaA17 ARG 60 HD3 0.05 0.05 -0.07 -0.04 3.22 3.21 2gdaA17 LYS 61 H 0.05 0.41 -0.14 -0.55 8.42 8.18 2gdaA17 LYS 61 HA -0.01 0.09 0.37 -0.75 4.32 4.02 2gdaA17 LYS 61 HB2 0.01 0.09 0.11 -0.04 1.87 2.05 2gdaA17 LYS 61 HB3 0.02 -0.06 0.16 -0.04 1.79 1.87 2gdaA17 LYS 61 HG2 -0.00 0.21 0.11 -0.04 1.46 1.73 2gdaA17 LYS 61 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 2gdaA17 LYS 61 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.64 2gdaA17 LYS 61 HD3 -0.01 0.05 0.06 -0.04 1.68 1.74 2gdaA17 LYS 61 HE2 -0.01 -0.04 0.08 -0.04 2.99 2.98 2gdaA17 LYS 61 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2gdaA17 CYS 62 H 0.01 0.43 -0.09 -0.55 8.50 8.30 2gdaA17 CYS 62 HA -0.09 0.02 0.39 -0.75 4.58 4.15 2gdaA17 CYS 62 HB2 -0.44 -0.08 -0.01 -0.04 2.97 2.41 2gdaA17 CYS 62 HB3 -0.08 -0.09 0.07 -0.04 2.97 2.83 2gdaA17 LEU 63 H -0.10 0.27 -0.39 -0.55 8.37 7.61 2gdaA17 LEU 63 HA -0.09 0.07 0.42 -0.75 4.35 4.00 2gdaA17 LEU 63 HB2 -0.09 0.16 0.12 -0.04 1.64 1.79 2gdaA17 LEU 63 HB3 -0.06 0.01 0.03 -0.04 1.64 1.57 2gdaA17 LEU 63 HG -0.20 0.04 0.07 -0.04 1.64 1.51 2gdaA17 LEU 63 HD13 -0.34 -0.02 0.01 -0.04 0.93 0.54 2gdaA17 LEU 63 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2gdaA17 GLN 64 H -0.04 0.32 -0.15 -0.55 8.47 8.04 2gdaA17 GLN 64 HA -0.02 0.05 0.40 -0.75 4.36 4.03 2gdaA17 GLN 64 HB2 -0.02 0.12 0.17 -0.04 2.15 2.38 2gdaA17 GLN 64 HB3 -0.02 -0.03 0.05 -0.04 2.02 1.98 2gdaA17 GLN 64 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 2gdaA17 GLN 64 HG3 -0.02 0.14 0.08 -0.04 2.39 2.55 2gdaA17 GLN 64 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 2gdaA17 GLN 64 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 2gdaA17 ALA 65 H -0.05 0.25 -0.28 -0.55 8.40 7.78 2gdaA17 ALA 65 HA -0.03 0.06 0.43 -0.75 4.34 4.04 2gdaA17 ALA 65 HB3 -0.05 0.00 0.07 -0.04 1.41 1.39 2gdaA17 GLY 66 H -0.07 0.23 -0.10 -0.55 8.43 7.94 2gdaA17 GLY 66 HA2 -0.03 0.15 0.18 -0.51 4.01 3.80 2gdaA17 GLY 66 HA3 -0.03 0.14 0.77 -0.51 4.01 4.38 2gdaA17 MET 67 H -0.14 0.35 0.17 -0.55 8.47 8.30 2gdaA17 MET 67 HA -0.08 -0.19 0.35 -0.75 4.52 3.84 2gdaA17 MET 67 HB2 -0.66 0.08 -0.09 -0.04 2.15 1.44 2gdaA17 MET 67 HB3 -0.87 -0.06 -0.06 -0.04 2.03 0.99 2gdaA17 MET 67 HG2 -0.15 -0.21 -0.01 -0.04 2.63 2.22 2gdaA17 MET 67 HG3 -0.20 0.14 -0.02 -0.04 2.56 2.43 2gdaA17 MET 67 HE3 -0.01 0.02 -0.07 -0.04 2.10 2.00 2gdaA17 ASN 68 H 0.13 -0.15 0.14 -0.55 8.53 8.10 2gdaA17 ASN 68 HA 0.26 0.09 0.46 -0.75 4.76 4.81 2gdaA17 ASN 68 HB2 0.06 0.17 -0.30 -0.04 2.88 2.76 2gdaA17 ASN 68 HB3 0.08 -0.08 -0.16 -0.04 2.79 2.59 2gdaA17 ASN 68 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.95 2gdaA17 ASN 68 HD22 0.03 -0.06 -0.05 -0.04 7.74 7.62 2gdaA17 LEU 69 H 0.10 0.26 -0.03 -0.55 8.37 8.15 2gdaA17 LEU 69 HA -0.40 -0.00 0.60 -0.75 4.35 3.80 2gdaA17 LEU 69 HB2 -0.68 -0.06 -0.00 -0.04 1.64 0.86 2gdaA17 LEU 69 HB3 -0.38 0.04 0.14 -0.04 1.64 1.40 2gdaA17 LEU 69 HG -0.21 0.05 -0.01 -0.04 1.64 1.43 2gdaA17 LEU 69 HD13 -0.44 -0.01 0.00 -0.04 0.93 0.45 2gdaA17 LEU 69 HD23 -0.32 0.02 0.07 -0.04 0.89 0.61 2gdaA17 GLU 70 H 0.13 0.15 0.23 -0.55 8.60 8.57 2gdaA17 GLU 70 HA 0.08 0.01 0.39 -0.75 4.29 4.01 2gdaA17 GLU 70 HB2 0.01 0.09 0.37 -0.04 2.09 2.52 2gdaA17 GLU 70 HB3 0.02 -0.00 0.12 -0.04 1.99 2.10 2gdaA17 GLU 70 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 2gdaA17 GLU 70 HG3 -0.01 0.02 -0.23 -0.04 2.34 2.07 2gdaA17 ALA 71 H 0.12 0.06 0.18 -0.55 8.40 8.22 2gdaA17 ALA 71 HA 0.05 0.18 0.65 -0.75 4.34 4.47 2gdaA17 ALA 71 HB3 0.10 -0.01 -0.09 -0.04 1.41 1.36 2gdaA17 ARG 72 H 0.03 0.30 0.03 -0.55 8.46 8.26 2gdaA17 ARG 72 HA 0.01 0.20 0.57 -0.75 4.34 4.36 2gdaA17 ARG 72 HB2 0.01 0.05 -0.10 -0.04 1.90 1.82 2gdaA17 ARG 72 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 2gdaA17 ARG 72 HG2 0.00 0.00 0.01 -0.04 1.67 1.64 2gdaA17 ARG 72 HG3 0.00 0.00 0.04 -0.04 1.67 1.67 2gdaA17 ARG 72 HD2 0.00 0.01 0.05 -0.04 3.22 3.24 2gdaA17 ARG 72 HD3 0.00 0.01 0.01 -0.04 3.22 3.21