============================================================================= 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 14 1.000 -3.994 24.573 15.774 -99.200 -91.000 HIS 15 0.900 -2.076 16.744 17.373 -99.200 -91.000 TYR 16 0.840 4.184 19.034 15.853 -99.200 -91.000 PHE 27 1.000 5.870 11.524 7.336 -99.200 -91.000 PHE 28 1.000 5.911 18.979 10.980 -99.200 -91.000 TYR 38 0.840 11.030 11.869 5.158 -99.200 -91.000 PHE 62 1.000 9.408 17.167 6.476 -99.200 -91.000 PHE 77 1.000 1.885 23.449 24.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ga5B1 VAL -2 HA 0.00 -0.04 0.14 -0.75 4.13 3.48 1ga5B1 LEU -1 H 0.01 0.04 0.08 -0.55 8.37 7.95 1ga5B1 LEU -1 HA 0.01 0.08 0.45 -0.75 4.35 4.13 1ga5B1 LEU -1 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 1ga5B1 LEU -1 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 1ga5B1 LEU -1 HG -0.00 0.00 0.02 -0.04 1.64 1.62 1ga5B1 LEU -1 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1ga5B1 LEU -1 HD23 -0.00 0.02 0.00 -0.04 0.89 0.87 1ga5B1 LEU 0 H 0.01 0.18 0.19 -0.55 8.37 8.21 1ga5B1 LEU 0 HA 0.02 0.10 0.79 -0.75 4.35 4.50 1ga5B1 LEU 0 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.56 1ga5B1 LEU 0 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 1ga5B1 LEU 0 HG 0.01 0.15 -0.30 -0.04 1.64 1.46 1ga5B1 LEU 0 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1ga5B1 LEU 0 HD23 0.01 0.09 -0.12 -0.04 0.89 0.83 1ga5B1 CYS 1 H 0.02 0.70 0.04 -0.55 8.50 8.71 1ga5B1 CYS 1 HA 0.03 0.17 0.36 -0.75 4.58 4.38 1ga5B1 CYS 1 HB2 0.03 0.08 -0.23 -0.04 2.97 2.81 1ga5B1 CYS 1 HB3 0.01 -0.23 0.10 -0.04 2.97 2.82 1ga5B1 LYS 2 H 0.02 0.67 0.35 -0.55 8.42 8.89 1ga5B1 LYS 2 HA 0.00 0.12 0.44 -0.75 4.32 4.13 1ga5B1 LYS 2 HB2 -0.01 -0.00 0.16 -0.04 1.87 1.97 1ga5B1 LYS 2 HB3 -0.01 0.08 0.07 -0.04 1.79 1.88 1ga5B1 LYS 2 HG2 0.03 0.04 0.18 -0.04 1.46 1.68 1ga5B1 LYS 2 HG3 0.02 0.03 0.11 -0.04 1.46 1.59 1ga5B1 LYS 2 HD2 0.01 0.06 0.07 -0.04 1.69 1.78 1ga5B1 LYS 2 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1ga5B1 LYS 2 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 1ga5B1 LYS 2 HE3 0.03 -0.01 0.06 -0.04 2.99 3.03 1ga5B1 VAL 3 H -0.01 -0.04 -0.01 -0.55 8.24 7.64 1ga5B1 VAL 3 HA -0.02 0.27 0.38 -0.75 4.13 4.01 1ga5B1 VAL 3 HB -0.02 -0.21 -0.01 -0.04 2.12 1.85 1ga5B1 VAL 3 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.78 1ga5B1 VAL 3 HG23 -0.03 0.04 -0.01 -0.04 0.95 0.90 1ga5B1 CYS 4 H -0.01 -0.18 -0.23 -0.55 8.50 7.54 1ga5B1 CYS 4 HA -0.02 0.59 0.79 -0.75 4.58 5.18 1ga5B1 CYS 4 HB2 -0.03 -0.09 -0.28 -0.04 2.97 2.53 1ga5B1 CYS 4 HB3 -0.04 0.08 -0.36 -0.04 2.97 2.61 1ga5B1 GLY 5 H -0.00 0.36 -0.03 -0.55 8.43 8.21 1ga5B1 GLY 5 HA2 0.00 0.20 0.37 -0.51 4.01 4.07 1ga5B1 GLY 5 HA3 -0.00 0.09 0.49 -0.51 4.01 4.08 1ga5B1 ASP 6 H 0.00 -0.14 -0.34 -0.55 8.40 7.38 1ga5B1 ASP 6 HA 0.01 0.18 0.55 -0.75 4.63 4.62 1ga5B1 ASP 6 HB2 0.00 0.01 -0.01 -0.04 2.71 2.67 1ga5B1 ASP 6 HB3 0.01 -0.13 -0.05 -0.04 2.70 2.49 1ga5B1 VAL 7 H 0.02 0.11 0.12 -0.55 8.24 7.94 1ga5B1 VAL 7 HA 0.02 0.28 0.45 -0.75 4.13 4.12 1ga5B1 VAL 7 HB 0.02 -0.13 0.14 -0.04 2.12 2.11 1ga5B1 VAL 7 HG13 0.02 0.07 -0.13 -0.04 0.97 0.89 1ga5B1 VAL 7 HG23 0.01 0.02 0.08 -0.04 0.95 1.03 1ga5B1 ALA 8 H 0.03 0.27 -0.18 -0.55 8.40 7.98 1ga5B1 ALA 8 HA 0.06 0.01 0.06 -0.75 4.34 3.71 1ga5B1 ALA 8 HB3 0.04 -0.00 -0.40 -0.04 1.41 1.01 1ga5B1 SER 9 H 0.11 0.54 0.32 -0.55 8.46 8.89 1ga5B1 SER 9 HA 0.06 0.24 0.87 -0.75 4.49 4.91 1ga5B1 SER 9 HB2 0.10 0.03 0.15 -0.04 3.95 4.19 1ga5B1 SER 9 HB3 0.08 -0.00 -0.04 -0.04 3.93 3.92 1ga5B1 GLY 10 H 0.03 0.11 0.09 -0.55 8.43 8.12 1ga5B1 GLY 10 HA2 -0.05 0.07 0.26 -0.51 4.01 3.79 1ga5B1 GLY 10 HA3 -0.18 0.21 0.64 -0.51 4.01 4.17 1ga5B1 PHE 11 H -0.08 0.23 0.06 -0.55 8.34 8.00 1ga5B1 PHE 11 HA -0.18 0.12 0.46 -0.75 4.62 4.27 1ga5B1 PHE 11 HB2 -0.12 0.00 0.02 -0.04 3.15 3.01 1ga5B1 PHE 11 HB3 -0.16 0.03 0.17 -0.04 3.06 3.06 1ga5B1 PHE 11 HD2 -0.10 -0.04 -0.15 -0.04 7.28 6.95 1ga5B1 PHE 11 HE2 -0.06 0.10 -0.19 -0.04 7.38 7.18 1ga5B1 PHE 11 HZ -0.04 0.19 -0.13 -0.04 7.32 7.29 1ga5B1 HIS 12 H -0.23 0.49 0.13 -0.55 8.41 8.26 1ga5B1 HIS 12 HA -0.30 0.14 0.90 -0.75 4.63 4.62 1ga5B1 HIS 12 HB2 0.04 0.02 0.06 -0.04 3.26 3.34 1ga5B1 HIS 12 HB3 0.03 0.03 -0.04 -0.04 3.20 3.18 1ga5B1 HIS 12 HD2 0.04 -0.04 -0.23 -0.04 6.97 6.69 1ga5B1 HIS 12 HE1 0.02 0.07 -0.15 -0.04 7.75 7.65 1ga5B1 TYR 13 H -0.56 0.17 0.15 -0.55 8.29 7.50 1ga5B1 TYR 13 HA -0.14 0.05 0.28 -0.75 4.56 4.00 1ga5B1 TYR 13 HB2 -0.25 0.21 -0.05 -0.04 3.06 2.93 1ga5B1 TYR 13 HB3 -0.13 -0.15 0.11 -0.04 2.98 2.76 1ga5B1 TYR 13 HD2 0.11 0.02 -0.27 -0.04 7.15 6.97 1ga5B1 TYR 13 HE2 0.11 0.03 -0.03 -0.04 6.85 6.92 1ga5B1 GLY 14 H -0.67 -0.04 -0.36 -0.55 8.43 6.81 1ga5B1 GLY 14 HA2 -1.39 -0.04 0.12 -0.51 4.01 2.18 1ga5B1 GLY 14 HA3 -0.32 0.20 0.25 -0.51 4.01 3.63 1ga5B1 VAL 15 H -0.90 0.08 -0.47 -0.55 8.24 6.40 1ga5B1 VAL 15 HA 0.02 0.09 0.56 -0.75 4.13 4.04 1ga5B1 VAL 15 HB -0.17 0.03 -0.22 -0.04 2.12 1.72 1ga5B1 VAL 15 HG13 -0.03 -0.02 -0.23 -0.04 0.97 0.65 1ga5B1 VAL 15 HG23 -0.10 0.06 -0.38 -0.04 0.95 0.49 1ga5B1 LEU 16 H 0.17 0.19 0.12 -0.55 8.37 8.31 1ga5B1 LEU 16 HA 0.10 0.19 0.55 -0.75 4.35 4.43 1ga5B1 LEU 16 HB2 0.07 0.03 0.25 -0.04 1.64 1.94 1ga5B1 LEU 16 HB3 0.06 0.01 0.07 -0.04 1.64 1.74 1ga5B1 LEU 16 HG 0.14 0.01 0.07 -0.04 1.64 1.81 1ga5B1 LEU 16 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 1ga5B1 LEU 16 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.79 1ga5B1 ALA 17 H 0.08 0.47 0.46 -0.55 8.40 8.87 1ga5B1 ALA 17 HA 0.06 -0.07 0.86 -0.75 4.34 4.44 1ga5B1 ALA 17 HB3 0.13 0.02 -0.02 -0.04 1.41 1.50 1ga5B1 CYS 18 H 0.07 0.03 0.11 -0.55 8.50 8.17 1ga5B1 CYS 18 HA 0.08 0.33 0.78 -0.75 4.58 5.02 1ga5B1 CYS 18 HB2 0.04 0.03 0.08 -0.04 2.97 3.08 1ga5B1 CYS 18 HB3 0.04 0.11 -0.16 -0.04 2.97 2.91 1ga5B1 GLU 19 H 0.05 0.29 0.13 -0.55 8.60 8.53 1ga5B1 GLU 19 HA -0.01 0.12 0.36 -0.75 4.29 4.01 1ga5B1 GLU 19 HB2 0.03 -0.03 0.13 -0.04 2.09 2.19 1ga5B1 GLU 19 HB3 0.02 0.06 -0.01 -0.04 1.99 2.03 1ga5B1 GLU 19 HG2 0.05 0.03 0.07 -0.04 2.34 2.44 1ga5B1 GLU 19 HG3 0.03 0.07 0.03 -0.04 2.34 2.43 1ga5B1 GLY 20 H 0.04 0.08 -0.17 -0.55 8.43 7.83 1ga5B1 GLY 20 HA2 0.06 0.14 0.29 -0.51 4.01 3.98 1ga5B1 GLY 20 HA3 0.04 0.06 0.23 -0.51 4.01 3.83 1ga5B1 CYS 21 H 0.05 0.00 -0.16 -0.55 8.50 7.84 1ga5B1 CYS 21 HA 0.09 0.12 0.36 -0.75 4.58 4.40 1ga5B1 CYS 21 HB2 0.05 -0.16 0.05 -0.04 2.97 2.87 1ga5B1 CYS 21 HB3 0.05 0.12 -0.01 -0.04 2.97 3.09 1ga5B1 LYS 22 H 0.08 0.45 -0.46 -0.55 8.42 7.93 1ga5B1 LYS 22 HA 0.18 0.05 0.38 -0.75 4.32 4.18 1ga5B1 LYS 22 HB2 -0.08 0.00 -0.06 -0.04 1.87 1.69 1ga5B1 LYS 22 HB3 -0.06 0.14 0.18 -0.04 1.79 2.01 1ga5B1 LYS 22 HG2 0.03 -0.01 -0.38 -0.04 1.46 1.06 1ga5B1 LYS 22 HG3 -0.28 -0.05 -0.08 -0.04 1.46 1.01 1ga5B1 LYS 22 HD2 -1.37 -0.02 -0.13 -0.04 1.69 0.13 1ga5B1 LYS 22 HD3 -0.26 0.00 -0.05 -0.04 1.68 1.34 1ga5B1 LYS 22 HE2 -0.05 -0.00 -0.12 -0.04 2.99 2.77 1ga5B1 LYS 22 HE3 -0.23 -0.01 -0.08 -0.04 2.99 2.63 1ga5B1 GLY 23 H 0.07 0.62 0.00 -0.55 8.43 8.58 1ga5B1 GLY 23 HA2 0.07 0.04 0.39 -0.51 4.01 4.00 1ga5B1 GLY 23 HA3 0.06 0.09 0.28 -0.51 4.01 3.92 1ga5B1 PHE 24 H 0.25 0.39 -0.28 -0.55 8.34 8.14 1ga5B1 PHE 24 HA 0.02 0.05 0.37 -0.75 4.62 4.30 1ga5B1 PHE 24 HB2 0.04 0.04 0.03 -0.04 3.15 3.22 1ga5B1 PHE 24 HB3 0.09 -0.00 0.06 -0.04 3.06 3.17 1ga5B1 PHE 24 HD2 0.11 0.03 -0.27 -0.04 7.28 7.12 1ga5B1 PHE 24 HE2 0.13 -0.03 -0.07 -0.04 7.38 7.37 1ga5B1 PHE 24 HZ -0.16 -0.01 -0.01 -0.04 7.32 7.11 1ga5B1 PHE 25 H 0.37 0.48 -0.31 -0.55 8.34 8.32 1ga5B1 PHE 25 HA 0.14 0.02 0.42 -0.75 4.62 4.45 1ga5B1 PHE 25 HB2 0.10 0.09 0.12 -0.04 3.15 3.41 1ga5B1 PHE 25 HB3 -0.17 0.08 0.13 -0.04 3.06 3.06 1ga5B1 PHE 25 HD2 -0.49 -0.00 -0.10 -0.04 7.28 6.65 1ga5B1 PHE 25 HE2 -0.10 -0.04 -0.16 -0.04 7.38 7.03 1ga5B1 PHE 25 HZ -0.01 0.06 -0.24 -0.04 7.32 7.10 1ga5B1 ARG 26 H 0.03 0.51 -0.05 -0.55 8.46 8.39 1ga5B1 ARG 26 HA -0.28 -0.01 0.30 -0.75 4.34 3.59 1ga5B1 ARG 26 HB2 0.21 -0.02 0.07 -0.04 1.90 2.12 1ga5B1 ARG 26 HB3 0.04 0.07 0.08 -0.04 1.80 1.95 1ga5B1 ARG 26 HG2 -0.02 0.05 -0.28 -0.04 1.67 1.38 1ga5B1 ARG 26 HG3 0.10 -0.04 -0.00 -0.04 1.67 1.69 1ga5B1 ARG 26 HD2 0.08 -0.00 -0.04 -0.04 3.22 3.21 1ga5B1 ARG 26 HD3 0.14 -0.04 -0.04 -0.04 3.22 3.25 1ga5B1 ARG 27 H -0.13 0.51 -0.40 -0.55 8.46 7.88 1ga5B1 ARG 27 HA -0.16 0.03 0.31 -0.75 4.34 3.78 1ga5B1 ARG 27 HB2 -0.11 0.09 0.09 -0.04 1.90 1.93 1ga5B1 ARG 27 HB3 -0.28 0.09 0.07 -0.04 1.80 1.65 1ga5B1 ARG 27 HG2 -0.21 -0.02 -0.13 -0.04 1.67 1.27 1ga5B1 ARG 27 HG3 -0.12 -0.02 0.00 -0.04 1.67 1.49 1ga5B1 ARG 27 HD2 -0.17 -0.03 -0.06 -0.04 3.22 2.92 1ga5B1 ARG 27 HD3 -0.08 -0.04 -0.05 -0.04 3.22 3.01 1ga5B1 SER 28 H -0.46 0.36 -0.39 -0.55 8.46 7.42 1ga5B1 SER 28 HA -0.65 0.01 0.44 -0.75 4.49 3.54 1ga5B1 SER 28 HB2 -0.82 0.08 0.25 -0.04 3.95 3.41 1ga5B1 SER 28 HB3 -1.67 -0.09 0.01 -0.04 3.93 2.13 1ga5B1 ILE 29 H -0.65 0.47 0.07 -0.55 8.25 7.60 1ga5B1 ILE 29 HA -0.27 0.07 0.46 -0.75 4.18 3.68 1ga5B1 ILE 29 HB -0.19 -0.04 0.16 -0.04 1.89 1.78 1ga5B1 ILE 29 HG12 -0.63 0.13 -0.04 -0.04 1.49 0.92 1ga5B1 ILE 29 HG13 -0.24 0.10 -0.42 -0.04 1.21 0.60 1ga5B1 ILE 29 HG23 -0.56 0.01 0.04 -0.04 0.93 0.38 1ga5B1 ILE 29 HD13 -0.18 -0.04 -0.04 -0.04 0.88 0.58 1ga5B1 GLN 30 H -0.28 0.30 -0.75 -0.55 8.47 7.20 1ga5B1 GLN 30 HA -0.11 0.10 0.81 -0.75 4.36 4.41 1ga5B1 GLN 31 H -0.20 0.35 -0.28 -0.55 8.47 7.79 1ga5B1 GLN 31 HA -0.12 0.03 0.49 -0.75 4.36 4.00 1ga5B1 ASN 32 H -0.12 0.14 0.07 -0.55 8.53 8.08 1ga5B1 ASN 32 HA -0.11 0.10 0.47 -0.75 4.76 4.47 1ga5B1 ILE 33 H -0.20 0.59 0.23 -0.55 8.25 8.32 1ga5B1 ILE 33 HA -0.47 -0.05 0.24 -0.75 4.18 3.15 1ga5B1 ILE 33 HB -0.12 -0.03 0.20 -0.04 1.89 1.90 1ga5B1 ILE 33 HG12 -0.49 0.17 -0.06 -0.04 1.49 1.08 1ga5B1 ILE 33 HG13 -0.23 0.32 0.26 -0.04 1.21 1.52 1ga5B1 ILE 33 HG23 -0.26 -0.04 -0.10 -0.04 0.93 0.49 1ga5B1 ILE 33 HD13 -0.06 -0.06 0.03 -0.04 0.88 0.75 1ga5B1 GLN 33 H -0.28 0.16 0.10 -0.55 8.47 7.90 1ga5B1 GLN 33 HA -0.04 0.15 0.77 -0.75 4.36 4.48 1ga5B1 TYR 34 H 0.01 0.15 -0.08 -0.55 8.29 7.82 1ga5B1 TYR 34 HA -0.01 0.07 0.59 -0.75 4.56 4.46 1ga5B1 TYR 34 HB2 0.09 0.03 0.05 -0.04 3.06 3.19 1ga5B1 TYR 34 HB3 0.07 -0.04 -0.09 -0.04 2.98 2.89 1ga5B1 TYR 34 HD2 0.11 0.04 -0.10 -0.04 7.15 7.16 1ga5B1 TYR 34 HE2 -0.16 0.03 -0.08 -0.04 6.85 6.61 1ga5B1 LYS 35 H 0.13 0.09 0.18 -0.55 8.42 8.27 1ga5B1 LYS 35 HA 0.06 0.05 0.39 -0.75 4.32 4.06 1ga5B1 LYS 35 HB2 0.03 -0.10 0.16 -0.04 1.87 1.92 1ga5B1 LYS 35 HB3 0.03 0.10 0.01 -0.04 1.79 1.89 1ga5B1 LYS 35 HG2 0.02 0.01 0.06 -0.04 1.46 1.52 1ga5B1 LYS 35 HG3 0.03 0.04 0.08 -0.04 1.46 1.57 1ga5B1 LYS 35 HD2 0.07 0.03 0.15 -0.04 1.69 1.90 1ga5B1 LYS 35 HD3 0.04 -0.05 0.10 -0.04 1.68 1.73 1ga5B1 LYS 35 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 1ga5B1 LYS 35 HE3 0.02 0.03 0.05 -0.04 2.99 3.05 1ga5B1 ARG 36 H 0.05 0.09 0.17 -0.55 8.46 8.22 1ga5B1 ARG 36 HA 0.06 0.02 0.37 -0.75 4.34 4.03 1ga5B1 CYS 37 H 0.04 0.09 0.16 -0.55 8.50 8.24 1ga5B1 CYS 37 HA 0.01 0.03 0.44 -0.75 4.58 4.31 1ga5B1 CYS 37 HB2 0.02 0.02 0.10 -0.04 2.97 3.08 1ga5B1 CYS 37 HB3 0.02 0.02 0.17 -0.04 2.97 3.14 1ga5B1 LEU 38 H 0.00 0.13 0.19 -0.55 8.37 8.16 1ga5B1 LEU 38 HA 0.01 0.18 0.47 -0.75 4.35 4.26 1ga5B1 LEU 38 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 1ga5B1 LEU 38 HB3 0.00 0.03 0.18 -0.04 1.64 1.82 1ga5B1 LEU 38 HG 0.00 -0.02 0.11 -0.04 1.64 1.69 1ga5B1 LEU 38 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 1ga5B1 LEU 38 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 1ga5B1 LYS 39 H 0.00 -0.07 -0.48 -0.55 8.42 7.32 1ga5B1 LYS 39 HA 0.00 0.25 0.77 -0.75 4.32 4.59 1ga5B1 ASN 40 H 0.01 0.23 -0.04 -0.55 8.53 8.18 1ga5B1 ASN 40 HA 0.00 0.08 0.27 -0.75 4.76 4.36 1ga5B1 GLU 41 H 0.01 0.05 -0.15 -0.55 8.60 7.97 1ga5B1 GLU 41 HA 0.01 -0.13 0.22 -0.75 4.29 3.63 1ga5B1 GLU 41 HB2 0.01 0.12 -0.05 -0.04 2.09 2.13 1ga5B1 GLU 41 HB3 0.02 0.03 0.17 -0.04 1.99 2.17 1ga5B1 GLU 41 HG2 0.02 -0.13 0.10 -0.04 2.34 2.30 1ga5B1 GLU 41 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.29 1ga5B1 ASN 42 H 0.00 0.09 -0.56 -0.55 8.53 7.52 1ga5B1 ASN 42 HA -0.00 0.20 0.79 -0.75 4.76 4.99 1ga5B1 CYS 43 H -0.00 -0.04 -0.14 -0.55 8.50 7.76 1ga5B1 CYS 43 HA -0.01 0.04 0.41 -0.75 4.58 4.26 1ga5B1 CYS 43 HB2 -0.01 -0.04 0.01 -0.04 2.97 2.89 1ga5B1 CYS 43 HB3 -0.02 0.09 0.02 -0.04 2.97 3.02 1ga5B1 SER 44 H -0.01 0.05 0.17 -0.55 8.46 8.12 1ga5B1 SER 44 HA -0.02 0.14 0.38 -0.75 4.49 4.25 1ga5B1 SER 44 HB2 -0.01 0.03 0.05 -0.04 3.95 3.98 1ga5B1 SER 44 HB3 -0.01 0.04 0.12 -0.04 3.93 4.03 1ga5B1 ILE 45 H -0.02 0.24 0.06 -0.55 8.25 7.98 1ga5B1 ILE 45 HA -0.04 0.10 0.87 -0.75 4.18 4.35 1ga5B1 ILE 45 HB -0.04 0.12 0.20 -0.04 1.89 2.13 1ga5B1 ILE 45 HG12 -0.03 0.10 -0.41 -0.04 1.49 1.11 1ga5B1 ILE 45 HG13 -0.05 -0.02 -0.16 -0.04 1.21 0.95 1ga5B1 ILE 45 HG23 -0.07 -0.04 -0.10 -0.04 0.93 0.68 1ga5B1 ILE 45 HD13 -0.06 0.05 -0.09 -0.04 0.88 0.73 1ga5B1 VAL 46 H -0.03 0.11 -0.00 -0.55 8.24 7.77 1ga5B1 VAL 46 HA -0.02 0.43 0.86 -0.75 4.13 4.65 1ga5B1 VAL 46 HB -0.01 -0.09 0.12 -0.04 2.12 2.09 1ga5B1 VAL 46 HG13 -0.01 0.05 -0.11 -0.04 0.97 0.85 1ga5B1 VAL 46 HG23 -0.02 -0.05 -0.12 -0.04 0.95 0.72 1ga5B1 ARG 47 H -0.01 0.35 0.16 -0.55 8.46 8.41 1ga5B1 ARG 47 HA -0.01 -0.01 0.35 -0.75 4.34 3.91 1ga5B1 ILE 48 H -0.01 0.09 -0.14 -0.55 8.25 7.64 1ga5B1 ILE 48 HA -0.01 0.11 0.38 -0.75 4.18 3.91 1ga5B1 ILE 48 HB -0.01 -0.03 0.01 -0.04 1.89 1.82 1ga5B1 ILE 48 HG12 -0.00 0.04 0.02 -0.04 1.49 1.51 1ga5B1 ILE 48 HG13 -0.01 -0.08 0.05 -0.04 1.21 1.13 1ga5B1 ILE 48 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 1ga5B1 ILE 48 HD13 -0.00 0.02 0.00 -0.04 0.88 0.86 1ga5B1 ASN 49 H -0.02 0.14 -0.28 -0.55 8.53 7.82 1ga5B1 ASN 49 HA -0.02 0.29 1.12 -0.75 4.76 5.40 1ga5B1 ASN 49 HB2 -0.02 -0.02 0.16 -0.04 2.88 2.96 1ga5B1 ASN 49 HB3 -0.02 0.02 -0.11 -0.04 2.79 2.65 1ga5B1 ASN 49 HD21 -0.02 -0.00 -0.21 -0.04 7.03 6.76 1ga5B1 ASN 49 HD22 -0.02 0.02 -0.08 -0.04 7.74 7.62 1ga5B1 ARG 50 H -0.04 0.41 -0.07 -0.55 8.46 8.21 1ga5B1 ARG 50 HA -0.08 0.06 0.30 -0.75 4.34 3.87 1ga5B1 ARG 50 HB2 -0.12 -0.04 -0.00 -0.04 1.90 1.70 1ga5B1 ARG 50 HB3 -0.06 0.10 -0.04 -0.04 1.80 1.76 1ga5B1 ARG 50 HG2 -0.04 0.14 0.00 -0.04 1.67 1.73 1ga5B1 ARG 50 HG3 -0.06 -0.00 -0.27 -0.04 1.67 1.30 1ga5B1 ARG 50 HD2 -0.05 -0.11 -0.12 -0.04 3.22 2.90 1ga5B1 ARG 50 HD3 -0.03 -0.02 -0.08 -0.04 3.22 3.06 1ga5B1 ASN 51 H -0.04 0.10 -0.50 -0.55 8.53 7.55 1ga5B1 ASN 51 HA -0.06 0.18 0.74 -0.75 4.76 4.87 1ga5B1 ASN 51 HB2 -0.01 0.03 -0.04 -0.04 2.88 2.82 1ga5B1 ASN 51 HB3 0.00 0.02 0.03 -0.04 2.79 2.80 1ga5B1 ASN 51 HD21 0.03 -0.03 -0.12 -0.04 7.03 6.88 1ga5B1 ASN 51 HD22 0.04 0.03 -0.06 -0.04 7.74 7.72 1ga5B1 ARG 52 H -0.04 0.43 -0.12 -0.55 8.46 8.18 1ga5B1 ARG 52 HA -0.02 0.07 0.42 -0.75 4.34 4.05 1ga5B1 ARG 52 HB2 -0.03 0.21 0.23 -0.04 1.90 2.27 1ga5B1 ARG 52 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.70 1ga5B1 ARG 52 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.65 1ga5B1 ARG 52 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 1ga5B1 ARG 52 HD2 -0.02 -0.01 0.06 -0.04 3.22 3.21 1ga5B1 ARG 52 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 1ga5B1 CYS 53 H -0.05 0.25 -0.26 -0.55 8.50 7.89 1ga5B1 CYS 53 HA -0.04 0.19 0.92 -0.75 4.58 4.90 1ga5B1 CYS 53 HB2 -0.02 0.08 -0.11 -0.04 2.97 2.88 1ga5B1 CYS 53 HB3 -0.03 0.05 0.09 -0.04 2.97 3.04 1ga5B1 GLN 54 H -0.10 0.25 0.04 -0.55 8.47 8.11 1ga5B1 GLN 54 HA -0.08 0.14 0.39 -0.75 4.36 4.06 1ga5B1 GLN 54 HB2 -0.44 -0.03 0.13 -0.04 2.15 1.76 1ga5B1 GLN 54 HB3 -1.15 0.03 -0.03 -0.04 2.02 0.83 1ga5B1 GLN 54 HG2 0.04 0.04 -0.01 -0.04 2.40 2.43 1ga5B1 GLN 54 HG3 -0.09 0.06 0.02 -0.04 2.39 2.34 1ga5B1 GLN 54 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1ga5B1 GLN 54 HE22 0.06 0.00 -0.02 -0.04 7.69 7.70 1ga5B1 GLN 55 H -0.08 0.17 -0.06 -0.55 8.47 7.95 1ga5B1 GLN 55 HA 0.31 0.08 0.29 -0.75 4.36 4.28 1ga5B1 CYS 56 H 0.02 0.02 -0.43 -0.55 8.50 7.56 1ga5B1 CYS 56 HA 0.04 0.11 0.40 -0.75 4.58 4.37 1ga5B1 CYS 56 HB2 -0.01 -0.03 0.04 -0.04 2.97 2.93 1ga5B1 CYS 56 HB3 -0.01 0.20 -0.14 -0.04 2.97 2.99 1ga5B1 ARG 57 H -0.04 0.51 0.00 -0.55 8.46 8.37 1ga5B1 ARG 57 HA -0.09 0.03 0.32 -0.75 4.34 3.85 1ga5B1 ARG 57 HB2 -0.25 0.15 0.16 -0.04 1.90 1.91 1ga5B1 ARG 57 HB3 -0.49 0.00 0.11 -0.04 1.80 1.38 1ga5B1 ARG 57 HG2 -0.45 -0.08 -0.11 -0.04 1.67 0.99 1ga5B1 ARG 57 HG3 -0.29 -0.04 0.03 -0.04 1.67 1.33 1ga5B1 ARG 57 HD2 -0.66 0.27 0.02 -0.04 3.22 2.81 1ga5B1 ARG 57 HD3 -2.40 -0.05 -0.10 -0.04 3.22 0.63 1ga5B1 PHE 58 H 0.37 0.65 -0.19 -0.55 8.34 8.62 1ga5B1 PHE 58 HA 0.45 -0.01 0.42 -0.75 4.62 4.73 1ga5B1 PHE 58 HB2 0.87 -0.02 0.04 -0.04 3.15 4.00 1ga5B1 PHE 58 HB3 0.43 0.11 0.07 -0.04 3.06 3.62 1ga5B1 PHE 58 HD2 0.31 -0.02 0.01 -0.04 7.28 7.53 1ga5B1 PHE 58 HE2 -0.15 0.01 -0.03 -0.04 7.38 7.17 1ga5B1 PHE 58 HZ -0.13 0.03 -0.05 -0.04 7.32 7.13 1ga5B1 LYS 59 H 0.17 0.45 -0.18 -0.55 8.42 8.31 1ga5B1 LYS 59 HA -0.16 -0.04 0.42 -0.75 4.32 3.79 1ga5B1 LYS 59 HB2 0.05 0.09 0.21 -0.04 1.87 2.17 1ga5B1 LYS 59 HB3 0.02 0.11 0.26 -0.04 1.79 2.14 1ga5B1 LYS 59 HG2 -0.02 0.01 -0.06 -0.04 1.46 1.35 1ga5B1 LYS 59 HG3 -0.04 -0.04 0.08 -0.04 1.46 1.42 1ga5B1 LYS 59 HD2 0.02 -0.05 0.00 -0.04 1.69 1.62 1ga5B1 LYS 59 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 1ga5B1 LYS 59 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1ga5B1 LYS 59 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 1ga5B1 LYS 60 H 0.02 0.58 -0.26 -0.55 8.42 8.21 1ga5B1 LYS 60 HA -0.02 0.03 0.45 -0.75 4.32 4.03 1ga5B1 LYS 60 HB2 -0.02 -0.02 0.01 -0.04 1.87 1.80 1ga5B1 LYS 60 HB3 -0.02 0.11 0.12 -0.04 1.79 1.96 1ga5B1 LYS 60 HG2 -0.03 0.15 0.10 -0.04 1.46 1.65 1ga5B1 LYS 60 HG3 -0.03 -0.09 0.02 -0.04 1.46 1.32 1ga5B1 LYS 60 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.65 1ga5B1 LYS 60 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.60 1ga5B1 LYS 60 HE2 -0.02 0.01 0.05 -0.04 2.99 2.99 1ga5B1 LYS 60 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.91 1ga5B1 CYS 61 H 0.06 0.40 -0.24 -0.55 8.50 8.18 1ga5B1 CYS 61 HA -0.05 -0.04 0.43 -0.75 4.58 4.17 1ga5B1 CYS 61 HB2 0.39 0.21 0.27 -0.04 2.97 3.81 1ga5B1 CYS 61 HB3 0.03 -0.06 -0.00 -0.04 2.97 2.90 1ga5B1 LEU 62 H -0.09 0.47 0.02 -0.55 8.37 8.22 1ga5B1 LEU 62 HA -0.06 0.20 0.47 -0.75 4.35 4.21 1ga5B1 LEU 62 HB2 -0.16 0.07 0.10 -0.04 1.64 1.61 1ga5B1 LEU 62 HB3 -0.08 -0.01 0.06 -0.04 1.64 1.57 1ga5B1 LEU 62 HG -0.35 0.04 0.09 -0.04 1.64 1.38 1ga5B1 LEU 62 HD13 -0.60 -0.02 -0.02 -0.04 0.93 0.25 1ga5B1 LEU 62 HD23 0.16 0.02 0.01 -0.04 0.89 1.03 1ga5B1 SER 63 H -0.07 0.38 -0.33 -0.55 8.46 7.90 1ga5B1 SER 63 HA -0.04 -0.00 0.35 -0.75 4.49 4.04 1ga5B1 SER 63 HB2 -0.04 0.23 0.20 -0.04 3.95 4.30 1ga5B1 SER 63 HB3 -0.03 0.05 0.14 -0.04 3.93 4.04 1ga5B1 VAL 64 H -0.06 0.39 -0.32 -0.55 8.24 7.70 1ga5B1 VAL 64 HA -0.03 0.10 0.63 -0.75 4.13 4.08 1ga5B1 VAL 64 HB -0.03 -0.09 0.12 -0.04 2.12 2.07 1ga5B1 VAL 64 HG13 -0.03 0.04 -0.05 -0.04 0.97 0.89 1ga5B1 VAL 64 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.82 1ga5B1 GLY 65 H -0.07 0.39 -0.39 -0.55 8.43 7.82 1ga5B1 GLY 65 HA2 -0.04 0.00 0.26 -0.51 4.01 3.72 1ga5B1 GLY 65 HA3 -0.04 0.17 0.90 -0.51 4.01 4.53 1ga5B1 MET 66 H -0.19 0.28 0.06 -0.55 8.47 8.07 1ga5B1 MET 66 HA -0.21 0.47 0.57 -0.75 4.52 4.60 1ga5B1 MET 66 HB2 -0.89 -0.05 -0.10 -0.04 2.15 1.06 1ga5B1 MET 66 HB3 -1.14 -0.12 -0.03 -0.04 2.03 0.70 1ga5B1 MET 66 HG2 -0.26 0.16 -0.06 -0.04 2.63 2.43 1ga5B1 MET 66 HG3 -0.25 0.02 -0.04 -0.04 2.56 2.25 1ga5B1 MET 66 HE3 -0.09 0.02 -0.10 -0.04 2.10 1.89 1ga5B1 SER 67 H 0.00 0.39 0.22 -0.55 8.46 8.54 1ga5B1 SER 67 HA 0.39 0.02 0.35 -0.75 4.49 4.49 1ga5B1 SER 67 HB2 0.12 -0.11 0.09 -0.04 3.95 4.00 1ga5B1 SER 67 HB3 0.08 0.33 -0.03 -0.04 3.93 4.26 1ga5B1 ARG 68 H 0.22 0.22 0.13 -0.55 8.46 8.48 1ga5B1 ARG 68 HA 0.40 0.05 0.49 -0.75 4.34 4.52 1ga5B1 ARG 68 HB2 0.15 0.04 0.07 -0.04 1.90 2.11 1ga5B1 ARG 68 HB3 0.20 0.04 0.11 -0.04 1.80 2.11 1ga5B1 ARG 68 HG2 0.10 -0.00 0.13 -0.04 1.67 1.86 1ga5B1 ARG 68 HG3 0.09 -0.02 0.04 -0.04 1.67 1.74 1ga5B1 ARG 68 HD2 0.04 0.03 0.03 -0.04 3.22 3.28 1ga5B1 ARG 68 HD3 0.06 0.00 -0.01 -0.04 3.22 3.23 1ga5B1 ASP 69 H 0.10 0.10 -0.21 -0.55 8.40 7.84 1ga5B1 ASP 69 HA 0.05 0.15 0.58 -0.75 4.63 4.66 1ga5B1 ASP 69 HB2 0.05 0.04 0.04 -0.04 2.71 2.80 1ga5B1 ASP 69 HB3 0.04 0.05 0.16 -0.04 2.70 2.91 1ga5B1 ALA 70 H 0.05 0.18 -0.71 -0.55 8.40 7.37 1ga5B1 ALA 70 HA 0.01 0.17 0.70 -0.75 4.34 4.47 1ga5B1 ALA 70 HB3 -0.02 0.04 -0.08 -0.04 1.41 1.31 1ga5B1 VAL 71 H -0.03 0.18 -0.02 -0.55 8.24 7.82 1ga5B1 VAL 71 HA -0.27 -0.20 0.41 -0.75 4.13 3.31 1ga5B1 VAL 71 HB -0.15 0.07 0.11 -0.04 2.12 2.11 1ga5B1 VAL 71 HG13 -0.74 -0.02 -0.05 -0.04 0.97 0.12 1ga5B1 VAL 71 HG23 -0.14 0.01 0.22 -0.04 0.95 1.00 1ga5B1 ARG 72 H -0.34 0.19 0.28 -0.55 8.46 8.04 1ga5B1 ARG 72 HA -0.08 0.18 0.71 -0.75 4.34 4.39 1ga5B1 ARG 72 HB2 0.24 0.19 -0.11 -0.04 1.90 2.17 1ga5B1 ARG 72 HB3 0.33 -0.06 0.03 -0.04 1.80 2.05 1ga5B1 ARG 72 HG2 0.05 -0.18 0.06 -0.04 1.67 1.56 1ga5B1 ARG 72 HG3 0.06 0.11 0.02 -0.04 1.67 1.82 1ga5B1 ARG 72 HD2 -0.06 0.04 -0.10 -0.04 3.22 3.06 1ga5B1 ARG 72 HD3 -0.13 0.06 -0.06 -0.04 3.22 3.05 1ga5B1 PHE 73 H 0.11 0.17 0.09 -0.55 8.34 8.16 1ga5B1 PHE 73 HA 0.03 0.25 1.10 -0.75 4.62 5.25 1ga5B1 PHE 73 HB2 0.02 0.02 0.07 -0.04 3.15 3.21 1ga5B1 PHE 73 HB3 0.01 0.03 0.23 -0.04 3.06 3.28 1ga5B1 PHE 73 HD2 0.01 0.02 -0.02 -0.04 7.28 7.24 1ga5B1 PHE 73 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1ga5B1 PHE 73 HZ -0.00 0.00 -0.03 -0.04 7.32 7.25 1ga5B1 GLY 74 H 0.07 0.04 -0.10 -0.55 8.43 7.89 1ga5B1 GLY 74 HA2 0.05 0.05 0.33 -0.51 4.01 3.93 1ga5B1 GLY 74 HA3 0.07 0.17 0.62 -0.51 4.01 4.35 1ga5B1 ARG 75 H -0.01 0.22 0.02 -0.55 8.46 8.14 1ga5B1 ARG 75 HA -0.03 0.17 0.30 -0.75 4.34 4.03 1ga5B1 ARG 75 HB2 -0.10 -0.07 -0.12 -0.04 1.90 1.57 1ga5B1 ARG 75 HB3 -0.09 0.03 0.05 -0.04 1.80 1.76 1ga5B1 ARG 75 HG2 -0.02 0.34 -0.22 -0.04 1.67 1.73 1ga5B1 ARG 75 HG3 -0.05 -0.03 -0.05 -0.04 1.67 1.51 1ga5B1 ARG 75 HD2 -0.03 -0.07 0.12 -0.04 3.22 3.20 1ga5B1 ARG 75 HD3 -0.01 0.09 0.14 -0.04 3.22 3.40