============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 2 0.900 15.640 2.115 2.119 -99.200 -91.000 HIS 5 0.900 13.002 -1.332 -6.066 -99.200 -91.000 TRP 7 1.040 9.631 -2.996 1.095 -99.200 -91.000 TRP6 7 1.020 8.157 -1.229 1.504 -99.200 -91.000 HIS 14 0.900 8.274 -3.265 7.490 -99.200 -91.000 TRP 15 1.040 3.193 3.203 1.555 -99.200 -91.000 TRP6 15 1.020 1.276 2.191 0.639 -99.200 -91.000 TYR 24 0.840 -6.849 -0.666 2.037 -99.200 -91.000 PHE 28 1.000 -1.906 -3.034 0.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gleA8 GLY 1 HA2 0.11 0.02 0.16 -0.51 4.01 3.79 2gleA8 GLY 1 HA3 0.04 -0.17 0.23 -0.51 4.01 3.61 2gleA8 HIS 2 H -0.10 -0.14 0.15 -0.55 8.41 7.78 2gleA8 HIS 2 HA 0.16 0.13 0.51 -0.75 4.63 4.68 2gleA8 HIS 2 HB2 0.15 0.02 0.11 -0.04 3.26 3.50 2gleA8 HIS 2 HB3 0.07 0.15 -0.29 -0.04 3.20 3.09 2gleA8 HIS 2 HD2 0.02 -0.04 -0.16 -0.04 6.97 6.75 2gleA8 HIS 2 HE1 0.05 -0.02 -0.10 -0.04 7.75 7.63 2gleA8 MET 3 H -0.33 -0.04 0.13 -0.55 8.47 7.68 2gleA8 MET 3 HA -0.57 0.25 0.35 -0.75 4.52 3.79 2gleA8 MET 3 HB2 -0.85 0.00 0.04 -0.04 2.15 1.30 2gleA8 MET 3 HB3 -0.49 -0.07 0.11 -0.04 2.03 1.54 2gleA8 MET 3 HG2 -0.47 0.11 -0.04 -0.04 2.63 2.19 2gleA8 MET 3 HG3 -0.45 -0.11 0.04 -0.04 2.56 2.00 2gleA8 MET 3 HE3 -0.05 0.02 -0.00 -0.04 2.10 2.03 2gleA8 VAL 4 H -0.83 0.21 0.15 -0.55 8.24 7.22 2gleA8 VAL 4 HA -3.06 0.16 0.13 -0.75 4.13 0.61 2gleA8 VAL 4 HB -0.87 -0.03 0.10 -0.04 2.12 1.28 2gleA8 VAL 4 HG13 -1.21 0.04 0.06 -0.04 0.97 -0.19 2gleA8 VAL 4 HG23 -0.39 0.02 -0.06 -0.04 0.95 0.47 2gleA8 HIS 5 H -0.71 0.12 -0.21 -0.55 8.41 7.07 2gleA8 HIS 5 HA -0.16 -0.01 0.35 -0.75 4.63 4.06 2gleA8 HIS 5 HB2 -0.11 0.08 0.08 -0.04 3.26 3.27 2gleA8 HIS 5 HB3 -0.16 0.02 0.01 -0.04 3.20 3.02 2gleA8 HIS 5 HD2 -0.23 -0.02 -0.01 -0.04 6.97 6.67 2gleA8 HIS 5 HE1 -0.10 0.05 -0.05 -0.04 7.75 7.61 2gleA8 GLU 6 H -0.58 0.30 -0.68 -0.55 8.60 7.10 2gleA8 GLU 6 HA -0.01 0.18 0.70 -0.75 4.29 4.40 2gleA8 GLU 6 HB2 -0.11 0.19 -0.11 -0.04 2.09 2.03 2gleA8 GLU 6 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 2gleA8 GLU 6 HG2 -0.07 0.07 -0.12 -0.04 2.34 2.18 2gleA8 GLU 6 HG3 -0.68 -0.18 -0.19 -0.04 2.34 1.26 2gleA8 TRP 7 H -0.02 0.30 -0.25 -0.55 7.97 7.45 2gleA8 TRP 7 HA 0.02 0.08 0.55 -0.75 4.62 4.51 2gleA8 TRP 7 HB2 0.00 0.04 0.13 -0.04 3.23 3.36 2gleA8 TRP 7 HB3 0.03 -0.19 -0.23 -0.04 3.23 2.80 2gleA8 TRP 7 HD1 0.01 0.02 -0.42 -0.04 7.22 6.79 2gleA8 TRP 7 HE1 0.06 0.27 -0.21 -0.04 10.20 10.28 2gleA8 TRP 7 HE3 0.06 -0.09 -0.13 -0.04 7.59 7.38 2gleA8 TRP 7 HZ2 0.13 0.25 0.00 -0.04 7.44 7.78 2gleA8 TRP 7 HZ3 0.17 -0.04 0.02 -0.04 7.13 7.24 2gleA8 TRP 7 HH2 0.21 0.02 -0.01 -0.04 7.19 7.38 2gleA8 SER 8 H 0.16 0.00 0.11 -0.55 8.46 8.19 2gleA8 SER 8 HA 0.10 0.23 0.52 -0.75 4.49 4.59 2gleA8 SER 8 HB2 0.05 -0.31 0.23 -0.04 3.95 3.87 2gleA8 SER 8 HB3 0.05 0.10 0.06 -0.04 3.93 4.11 2gleA8 VAL 9 H 0.04 -0.11 0.08 -0.55 8.24 7.70 2gleA8 VAL 9 HA 0.07 0.37 0.62 -0.75 4.13 4.43 2gleA8 VAL 9 HB 0.02 -0.14 0.14 -0.04 2.12 2.10 2gleA8 VAL 9 HG13 0.03 0.03 -0.02 -0.04 0.97 0.97 2gleA8 VAL 9 HG23 0.03 0.02 -0.20 -0.04 0.95 0.76 2gleA8 GLN 10 H -0.02 0.20 0.19 -0.55 8.47 8.29 2gleA8 GLN 10 HA -0.09 0.13 0.25 -0.75 4.36 3.89 2gleA8 GLN 10 HB2 -0.09 0.07 0.12 -0.04 2.15 2.20 2gleA8 GLN 10 HB3 -0.04 0.06 0.14 -0.04 2.02 2.14 2gleA8 GLN 10 HG2 -0.08 0.04 -0.16 -0.04 2.40 2.17 2gleA8 GLN 10 HG3 -0.03 0.09 0.02 -0.04 2.39 2.43 2gleA8 GLN 10 HE21 -0.00 0.10 -0.00 -0.04 6.97 7.03 2gleA8 GLN 10 HE22 0.02 0.04 0.07 -0.04 7.69 7.77 2gleA8 GLN 11 H -0.14 -0.09 -0.39 -0.55 8.47 7.31 2gleA8 GLN 11 HA -0.91 0.23 0.64 -0.75 4.36 3.56 2gleA8 GLN 11 HB2 -0.17 -0.21 0.06 -0.04 2.15 1.79 2gleA8 GLN 11 HB3 -1.19 0.13 0.03 -0.04 2.02 0.95 2gleA8 GLN 11 HG2 0.01 0.09 -0.01 -0.04 2.40 2.45 2gleA8 GLN 11 HG3 -0.06 -0.11 -0.00 -0.04 2.39 2.17 2gleA8 GLN 11 HE21 0.12 0.09 -0.02 -0.04 6.97 7.12 2gleA8 GLN 11 HE22 0.07 -0.00 -0.01 -0.04 7.69 7.71 2gleA8 VAL 12 H -0.11 0.48 -0.32 -0.55 8.24 7.74 2gleA8 VAL 12 HA 0.36 0.04 0.29 -0.75 4.13 4.07 2gleA8 VAL 12 HB 0.26 0.08 0.01 -0.04 2.12 2.43 2gleA8 VAL 12 HG13 0.29 0.07 -0.17 -0.04 0.97 1.12 2gleA8 VAL 12 HG23 0.53 -0.02 -0.22 -0.04 0.95 1.21 2gleA8 SER 13 H -0.24 0.24 -0.50 -0.55 8.46 7.42 2gleA8 SER 13 HA -0.06 -0.01 0.24 -0.75 4.49 3.90 2gleA8 SER 13 HB2 -0.27 0.17 0.00 -0.04 3.95 3.81 2gleA8 SER 13 HB3 -0.10 -0.05 0.07 -0.04 3.93 3.81 2gleA8 HIS 14 H -0.62 0.33 -0.51 -0.55 8.41 7.06 2gleA8 HIS 14 HA -0.11 0.05 0.28 -0.75 4.63 4.08 2gleA8 HIS 14 HB2 -0.58 0.10 0.07 -0.04 3.26 2.81 2gleA8 HIS 14 HB3 -0.12 0.05 0.01 -0.04 3.20 3.10 2gleA8 HIS 14 HD2 -0.71 0.04 0.10 -0.04 6.97 6.36 2gleA8 HIS 14 HE1 -0.11 -0.02 -0.02 -0.04 7.75 7.57 2gleA8 TRP 15 H 0.12 0.22 -0.33 -0.55 7.97 7.43 2gleA8 TRP 15 HA 0.16 0.15 0.43 -0.75 4.62 4.61 2gleA8 TRP 15 HB2 0.60 0.03 0.01 -0.04 3.23 3.82 2gleA8 TRP 15 HB3 0.36 0.13 0.11 -0.04 3.23 3.79 2gleA8 TRP 15 HD1 0.13 0.02 -0.20 -0.04 7.22 7.13 2gleA8 TRP 15 HE1 0.04 0.01 -0.17 -0.04 10.20 10.04 2gleA8 TRP 15 HE3 0.10 0.11 -0.02 -0.04 7.59 7.74 2gleA8 TRP 15 HZ2 -0.01 -0.01 -0.14 -0.04 7.44 7.25 2gleA8 TRP 15 HZ3 -0.11 -0.01 -0.08 -0.04 7.13 6.90 2gleA8 TRP 15 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.10 2gleA8 LEU 16 H 0.11 0.38 -0.12 -0.55 8.37 8.19 2gleA8 LEU 16 HA -1.05 0.01 0.15 -0.75 4.35 2.71 2gleA8 LEU 16 HB2 -0.19 0.08 0.05 -0.04 1.64 1.54 2gleA8 LEU 16 HB3 -0.34 0.04 -0.40 -0.04 1.64 0.90 2gleA8 LEU 16 HG 0.02 0.10 -0.03 -0.04 1.64 1.69 2gleA8 LEU 16 HD13 -0.37 -0.03 -0.23 -0.04 0.93 0.27 2gleA8 LEU 16 HD23 -0.97 0.01 -0.06 -0.04 0.89 -0.18 2gleA8 VAL 17 H -0.15 0.74 -0.25 -0.55 8.24 8.03 2gleA8 VAL 17 HA -0.13 -0.20 0.31 -0.75 4.13 3.36 2gleA8 VAL 17 HB -0.04 0.20 0.07 -0.04 2.12 2.30 2gleA8 VAL 17 HG13 -0.04 -0.00 -0.01 -0.04 0.97 0.88 2gleA8 VAL 17 HG23 -0.07 0.01 0.04 -0.04 0.95 0.90 2gleA8 GLY 18 H -0.16 0.51 -0.48 -0.55 8.43 7.75 2gleA8 GLY 18 HA2 -0.05 0.07 0.33 -0.51 4.01 3.85 2gleA8 GLY 18 HA3 -0.05 0.04 0.35 -0.51 4.01 3.85 2gleA8 LEU 19 H -0.33 0.30 -0.22 -0.55 8.37 7.57 2gleA8 LEU 19 HA -0.13 0.29 0.93 -0.75 4.35 4.69 2gleA8 LEU 19 HB2 -0.20 -0.03 0.11 -0.04 1.64 1.48 2gleA8 LEU 19 HB3 -0.22 0.03 -0.02 -0.04 1.64 1.39 2gleA8 LEU 19 HG -0.58 -0.04 -0.06 -0.04 1.64 0.93 2gleA8 LEU 19 HD13 -0.45 -0.02 -0.10 -0.04 0.93 0.31 2gleA8 LEU 19 HD23 -1.39 0.05 -0.18 -0.04 0.89 -0.67 2gleA8 SER 20 H -0.16 0.38 -0.46 -0.55 8.46 7.68 2gleA8 SER 20 HA -0.10 0.06 0.30 -0.75 4.49 3.99 2gleA8 SER 20 HB2 -0.08 0.20 0.19 -0.04 3.95 4.21 2gleA8 SER 20 HB3 -0.06 -0.08 0.19 -0.04 3.93 3.95 2gleA8 LEU 21 H -0.26 0.61 -0.19 -0.55 8.37 7.97 2gleA8 LEU 21 HA -0.12 0.13 0.57 -0.75 4.35 4.17 2gleA8 LEU 21 HB2 -0.55 0.18 0.05 -0.04 1.64 1.28 2gleA8 LEU 21 HB3 -0.47 -0.12 0.13 -0.04 1.64 1.14 2gleA8 LEU 21 HG -0.50 0.00 -0.04 -0.04 1.64 1.07 2gleA8 LEU 21 HD13 -0.47 -0.02 0.01 -0.04 0.93 0.41 2gleA8 LEU 21 HD23 -0.20 0.07 -0.24 -0.04 0.89 0.48 2gleA8 ASP 22 H -0.13 0.23 -0.63 -0.55 8.40 7.33 2gleA8 ASP 22 HA -0.11 0.03 0.26 -0.75 4.63 4.06 2gleA8 ASP 22 HB2 -0.05 0.04 0.04 -0.04 2.71 2.69 2gleA8 ASP 22 HB3 -0.08 0.06 0.06 -0.04 2.70 2.69 2gleA8 GLN 23 H -0.03 0.19 -0.55 -0.55 8.47 7.53 2gleA8 GLN 23 HA -0.02 0.12 0.35 -0.75 4.36 4.06 2gleA8 GLN 23 HB2 -0.01 0.05 0.07 -0.04 2.15 2.22 2gleA8 GLN 23 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 2gleA8 GLN 23 HG2 0.11 -0.11 -0.08 -0.04 2.40 2.28 2gleA8 GLN 23 HG3 0.09 0.00 -0.16 -0.04 2.39 2.28 2gleA8 GLN 23 HE21 0.02 0.01 0.01 -0.04 6.97 6.96 2gleA8 GLN 23 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 2gleA8 TYR 24 H 0.06 0.57 -0.41 -0.55 8.29 7.96 2gleA8 TYR 24 HA 0.01 0.16 0.57 -0.75 4.56 4.55 2gleA8 TYR 24 HB2 -0.27 0.23 0.14 -0.04 3.06 3.12 2gleA8 TYR 24 HB3 -0.42 -0.04 -0.04 -0.04 2.98 2.44 2gleA8 TYR 24 HD2 0.18 -0.02 -0.04 -0.04 7.15 7.23 2gleA8 TYR 24 HE2 0.12 -0.03 -0.01 -0.04 6.85 6.89 2gleA8 VAL 25 H -0.01 0.29 -0.30 -0.55 8.24 7.66 2gleA8 VAL 25 HA 0.10 -0.02 0.31 -0.75 4.13 3.76 2gleA8 VAL 25 HB -0.02 0.20 0.11 -0.04 2.12 2.37 2gleA8 VAL 25 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.85 2gleA8 VAL 25 HG23 -0.08 -0.02 0.08 -0.04 0.95 0.89 2gleA8 SER 26 H 0.02 0.24 -0.43 -0.55 8.46 7.75 2gleA8 SER 26 HA 0.02 0.04 0.21 -0.75 4.49 4.01 2gleA8 SER 26 HB2 -0.01 0.10 0.02 -0.04 3.95 4.02 2gleA8 SER 26 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 2gleA8 GLU 27 H 0.08 0.27 -0.38 -0.55 8.60 8.03 2gleA8 GLU 27 HA 0.04 0.22 1.03 -0.75 4.29 4.82 2gleA8 GLU 27 HB2 -0.01 0.02 -0.02 -0.04 2.09 2.05 2gleA8 GLU 27 HB3 0.03 0.02 0.12 -0.04 1.99 2.12 2gleA8 GLU 27 HG2 -0.01 0.37 0.06 -0.04 2.34 2.72 2gleA8 GLU 27 HG3 0.03 -0.11 -0.02 -0.04 2.34 2.20 2gleA8 PHE 28 H 0.34 0.62 0.13 -0.55 8.34 8.88 2gleA8 PHE 28 HA 0.10 0.04 0.42 -0.75 4.62 4.42 2gleA8 PHE 28 HB2 0.13 0.04 -0.03 -0.04 3.15 3.25 2gleA8 PHE 28 HB3 0.12 0.03 -0.09 -0.04 3.06 3.08 2gleA8 PHE 28 HD2 0.27 0.06 -0.08 -0.04 7.28 7.48 2gleA8 PHE 28 HE2 0.39 -0.01 -0.10 -0.04 7.38 7.61 2gleA8 PHE 28 HZ 0.28 0.01 -0.09 -0.04 7.32 7.48 2gleA8 SER 29 H 0.17 0.68 -0.14 -0.55 8.46 8.63 2gleA8 SER 29 HA 0.08 0.03 0.25 -0.75 4.49 4.10 2gleA8 SER 29 HB2 0.06 -0.07 0.01 -0.04 3.95 3.91 2gleA8 SER 29 HB3 0.05 0.15 -0.03 -0.04 3.93 4.06 2gleA8 ALA 30 H 0.07 0.16 -0.76 -0.55 8.40 7.32 2gleA8 ALA 30 HA 0.02 0.09 0.40 -0.75 4.34 4.10 2gleA8 ALA 30 HB3 0.02 0.06 0.16 -0.04 1.41 1.62 2gleA8 GLN 31 H 0.01 0.50 -0.03 -0.55 8.47 8.40 2gleA8 GLN 31 HA -0.01 0.15 0.51 -0.75 4.36 4.26 2gleA8 GLN 31 HB2 -0.07 -0.07 -0.01 -0.04 2.15 1.96 2gleA8 GLN 31 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.05 2gleA8 GLN 31 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 2gleA8 GLN 31 HG3 -0.04 0.08 0.05 -0.04 2.39 2.45 2gleA8 GLN 31 HE21 -0.00 -0.03 0.02 -0.04 6.97 6.92 2gleA8 GLN 31 HE22 -0.00 0.43 0.10 -0.04 7.69 8.18 2gleA8 ASN 32 H 0.01 0.13 -0.87 -0.55 8.53 7.26 2gleA8 ASN 32 HA 0.03 0.02 0.19 -0.75 4.76 4.23 2gleA8 ASN 32 HB2 0.00 0.19 0.02 -0.04 2.88 3.05 2gleA8 ASN 32 HB3 0.02 -0.06 0.15 -0.04 2.79 2.85 2gleA8 ASN 32 HD21 0.00 0.01 -0.41 -0.04 7.03 6.60 2gleA8 ASN 32 HD22 0.01 -0.00 -0.05 -0.04 7.74 7.65 2gleA8 ILE 33 H -0.02 0.46 -0.08 -0.55 8.25 8.06 2gleA8 ILE 33 HA -0.07 0.02 0.33 -0.75 4.18 3.70 2gleA8 ILE 33 HB -0.27 -0.05 0.15 -0.04 1.89 1.68 2gleA8 ILE 33 HG12 -0.19 0.03 -0.00 -0.04 1.49 1.28 2gleA8 ILE 33 HG13 -0.66 -0.07 -0.02 -0.04 1.21 0.42 2gleA8 ILE 33 HG23 -0.46 -0.02 -0.18 -0.04 0.93 0.23 2gleA8 ILE 33 HD13 -0.17 0.02 -0.10 -0.04 0.88 0.60 2gleA8 SER 34 H 0.01 0.09 0.27 -0.55 8.46 8.29 2gleA8 SER 34 HA 0.18 0.20 0.79 -0.75 4.49 4.91 2gleA8 SER 34 HB2 0.12 0.23 0.26 -0.04 3.95 4.52 2gleA8 SER 34 HB3 0.08 0.41 0.17 -0.04 3.93 4.55 2gleA8 GLY 35 H 0.14 0.45 0.17 -0.55 8.43 8.64 2gleA8 GLY 35 HA2 -0.04 0.02 0.29 -0.51 4.01 3.77 2gleA8 GLY 35 HA3 -0.15 0.26 0.09 -0.51 4.01 3.70 2gleA8 GLU 36 H 0.00 0.18 -0.22 -0.55 8.60 8.01 2gleA8 GLU 36 HA -0.04 0.07 0.36 -0.75 4.29 3.93 2gleA8 GLU 36 HB2 -0.00 0.07 0.11 -0.04 2.09 2.23 2gleA8 GLU 36 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.98 2gleA8 GLU 36 HG2 -0.02 0.01 -0.16 -0.04 2.34 2.13 2gleA8 GLU 36 HG3 -0.02 0.01 0.04 -0.04 2.34 2.32 2gleA8 GLN 37 H -0.02 0.21 -0.32 -0.55 8.47 7.79 2gleA8 GLN 37 HA -0.04 0.17 0.46 -0.75 4.36 4.20 2gleA8 GLN 37 HB2 -0.09 0.01 -0.10 -0.04 2.15 1.93 2gleA8 GLN 37 HB3 -0.05 0.04 0.00 -0.04 2.02 1.97 2gleA8 GLN 37 HG2 -0.04 0.03 0.14 -0.04 2.40 2.49 2gleA8 GLN 37 HG3 -0.07 0.09 0.01 -0.04 2.39 2.38 2gleA8 GLN 37 HE21 -0.03 0.04 -0.11 -0.04 6.97 6.83 2gleA8 GLN 37 HE22 -0.02 0.04 -0.07 -0.04 7.69 7.60 2gleA8 LEU 38 H -0.03 0.31 -0.27 -0.55 8.37 7.83 2gleA8 LEU 38 HA 0.01 0.00 0.32 -0.75 4.35 3.93 2gleA8 LEU 38 HB2 0.03 0.12 -0.05 -0.04 1.64 1.70 2gleA8 LEU 38 HB3 -0.22 0.08 0.13 -0.04 1.64 1.59 2gleA8 LEU 38 HG -0.29 -0.02 -0.06 -0.04 1.64 1.23 2gleA8 LEU 38 HD13 -0.07 -0.03 -0.06 -0.04 0.93 0.73 2gleA8 LEU 38 HD23 -1.58 -0.01 -0.13 -0.04 0.89 -0.87 2gleA8 LEU 39 H -0.14 0.55 -0.15 -0.55 8.37 8.10 2gleA8 LEU 39 HA -0.17 0.07 0.40 -0.75 4.35 3.90 2gleA8 LEU 39 HB2 -0.09 0.10 0.09 -0.04 1.64 1.69 2gleA8 LEU 39 HB3 -0.11 -0.01 0.05 -0.04 1.64 1.53 2gleA8 LEU 39 HG -0.18 0.26 0.08 -0.04 1.64 1.76 2gleA8 LEU 39 HD13 -0.10 -0.04 -0.06 -0.04 0.93 0.69 2gleA8 LEU 39 HD23 -0.21 -0.04 -0.05 -0.04 0.89 0.55 2gleA8 GLN 40 H -0.06 0.17 -0.37 -0.55 8.47 7.65 2gleA8 GLN 40 HA -0.03 0.22 0.74 -0.75 4.36 4.52 2gleA8 GLN 40 HB2 -0.02 -0.05 0.16 -0.04 2.15 2.20 2gleA8 GLN 40 HB3 -0.04 -0.04 0.03 -0.04 2.02 1.94 2gleA8 GLN 40 HG2 -0.03 -0.04 0.03 -0.04 2.40 2.31 2gleA8 GLN 40 HG3 -0.04 0.10 0.16 -0.04 2.39 2.57 2gleA8 GLN 40 HE21 -0.02 -0.05 -0.02 -0.04 6.97 6.84 2gleA8 GLN 40 HE22 -0.02 -0.00 0.00 -0.04 7.69 7.63 2gleA8 LEU 41 H -0.02 0.27 -0.66 -0.55 8.37 7.40 2gleA8 LEU 41 HA 0.03 -0.04 0.42 -0.75 4.35 4.00 2gleA8 LEU 41 HB2 0.06 0.13 0.05 -0.04 1.64 1.84 2gleA8 LEU 41 HB3 0.12 -0.14 -0.00 -0.04 1.64 1.57 2gleA8 LEU 41 HG 0.05 0.22 0.18 -0.04 1.64 2.04 2gleA8 LEU 41 HD13 0.38 -0.02 -0.01 -0.04 0.93 1.24 2gleA8 LEU 41 HD23 0.09 -0.05 -0.07 -0.04 0.89 0.81 2gleA8 ASP 42 H 0.06 0.19 0.27 -0.55 8.40 8.37 2gleA8 ASP 42 HA 0.04 0.20 0.35 -0.75 4.63 4.47 2gleA8 ASP 42 HB2 0.03 -0.06 0.20 -0.04 2.71 2.84 2gleA8 ASP 42 HB3 0.02 0.33 -0.07 -0.04 2.70 2.93 2gleA8 GLY 43 H 0.04 0.27 0.15 -0.55 8.43 8.34 2gleA8 GLY 43 HA2 0.07 0.09 0.34 -0.51 4.01 3.99 2gleA8 GLY 43 HA3 0.05 0.14 0.33 -0.51 4.01 4.02 2gleA8 ASN 44 H 0.04 0.13 -0.20 -0.55 8.53 7.95 2gleA8 ASN 44 HA 0.04 0.10 0.33 -0.75 4.76 4.48 2gleA8 ASN 44 HB2 0.02 -0.01 0.06 -0.04 2.88 2.92 2gleA8 ASN 44 HB3 0.02 0.08 -0.03 -0.04 2.79 2.82 2gleA8 ASN 44 HD21 0.01 0.03 0.01 -0.04 7.03 7.05 2gleA8 ASN 44 HD22 0.01 0.04 0.01 -0.04 7.74 7.76 2gleA8 LYS 45 H 0.05 0.13 -0.25 -0.55 8.42 7.79 2gleA8 LYS 45 HA 0.03 0.12 0.46 -0.75 4.32 4.18 2gleA8 LYS 45 HB2 0.07 0.02 0.16 -0.04 1.87 2.08 2gleA8 LYS 45 HB3 0.01 0.05 0.03 -0.04 1.79 1.85 2gleA8 LYS 45 HG2 0.01 -0.03 0.00 -0.04 1.46 1.40 2gleA8 LYS 45 HG3 0.03 -0.07 0.10 -0.04 1.46 1.48 2gleA8 LYS 45 HD2 -0.01 0.13 -0.04 -0.04 1.69 1.74 2gleA8 LYS 45 HD3 -0.00 0.06 -0.04 -0.04 1.68 1.65 2gleA8 LYS 45 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.88 2gleA8 LYS 45 HE3 -0.05 -0.04 -0.04 -0.04 2.99 2.81 2gleA8 LEU 46 H 0.12 0.44 -0.13 -0.55 8.37 8.25 2gleA8 LEU 46 HA 0.40 0.03 0.24 -0.75 4.35 4.26 2gleA8 LEU 46 HB2 0.14 0.17 0.07 -0.04 1.64 1.97 2gleA8 LEU 46 HB3 0.25 -0.09 -0.02 -0.04 1.64 1.74 2gleA8 LEU 46 HG 0.13 0.29 -0.06 -0.04 1.64 1.96 2gleA8 LEU 46 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.75 2gleA8 LEU 46 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.87 2gleA8 LYS 47 H 0.10 0.39 -0.52 -0.55 8.42 7.83 2gleA8 LYS 47 HA 0.07 -0.02 0.75 -0.75 4.32 4.37 2gleA8 LYS 47 HB2 0.05 0.14 0.17 -0.04 1.87 2.19 2gleA8 LYS 47 HB3 0.04 -0.01 0.04 -0.04 1.79 1.82 2gleA8 LYS 47 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 2gleA8 LYS 47 HG3 0.07 0.06 -0.02 -0.04 1.46 1.53 2gleA8 LYS 47 HD2 0.04 -0.04 -0.11 -0.04 1.69 1.54 2gleA8 LYS 47 HD3 0.04 -0.08 -0.28 -0.04 1.68 1.32 2gleA8 LYS 47 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2gleA8 LYS 47 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 2gleA8 ALA 48 H 0.06 0.53 0.04 -0.55 8.40 8.48 2gleA8 ALA 48 HA 0.02 0.05 0.40 -0.75 4.34 4.06 2gleA8 ALA 48 HB3 0.02 0.01 0.14 -0.04 1.41 1.53 2gleA8 LEU 49 H 0.08 0.30 -0.50 -0.55 8.37 7.70 2gleA8 LEU 49 HA 0.02 0.14 0.60 -0.75 4.35 4.35 2gleA8 LEU 49 HB2 0.20 0.06 0.00 -0.04 1.64 1.86 2gleA8 LEU 49 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 2gleA8 LEU 49 HG 0.65 -0.08 -0.06 -0.04 1.64 2.11 2gleA8 LEU 49 HD13 0.08 -0.01 -0.14 -0.04 0.93 0.82 2gleA8 LEU 49 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.64 2gleA8 GLY 50 H 0.01 0.43 -0.49 -0.55 8.43 7.84 2gleA8 GLY 50 HA2 -0.01 0.06 0.26 -0.51 4.01 3.81 2gleA8 GLY 50 HA3 -0.02 0.07 0.31 -0.51 4.01 3.85 2gleA8 MET 51 H -0.04 0.07 -0.43 -0.55 8.47 7.52 2gleA8 MET 51 HA -0.12 0.20 0.76 -0.75 4.52 4.62 2gleA8 MET 51 HB2 -0.23 0.10 0.17 -0.04 2.15 2.14 2gleA8 MET 51 HB3 -0.31 -0.16 0.01 -0.04 2.03 1.53 2gleA8 MET 51 HG2 -0.36 0.27 -0.21 -0.04 2.63 2.29 2gleA8 MET 51 HG3 -1.56 -0.09 -0.02 -0.04 2.56 0.85 2gleA8 MET 51 HE3 -0.24 -0.05 -0.08 -0.04 2.10 1.69 2gleA8 THR 52 H 0.08 0.51 0.21 -0.55 8.28 8.53 2gleA8 THR 52 HA 0.10 0.02 0.18 -0.75 4.39 3.93 2gleA8 THR 52 HB 0.04 -0.04 0.08 -0.04 4.32 4.36 2gleA8 THR 52 HG23 0.03 -0.06 -0.15 -0.04 1.22 1.00 2gleA8 SER 53 H 0.09 0.05 -0.83 -0.55 8.46 7.22 2gleA8 SER 53 HA 0.05 0.07 0.25 -0.75 4.49 4.10 2gleA8 SER 53 HB2 0.17 -0.13 0.06 -0.04 3.95 4.02 2gleA8 SER 53 HB3 0.06 -0.00 0.04 -0.04 3.93 3.98 2gleA8 SER 54 H 0.04 0.19 0.18 -0.55 8.46 8.32 2gleA8 SER 54 HA 0.04 0.15 0.29 -0.75 4.49 4.22 2gleA8 SER 54 HB2 0.02 0.05 0.03 -0.04 3.95 4.01 2gleA8 SER 54 HB3 0.02 0.09 0.15 -0.04 3.93 4.15 2gleA8 GLN 55 H 0.03 0.11 -0.08 -0.55 8.47 7.98 2gleA8 GLN 55 HA 0.01 0.12 0.37 -0.75 4.36 4.10 2gleA8 GLN 55 HB2 0.01 0.05 0.10 -0.04 2.15 2.26 2gleA8 GLN 55 HB3 0.02 -0.07 0.07 -0.04 2.02 1.99 2gleA8 GLN 55 HG2 -0.01 -0.01 -0.21 -0.04 2.40 2.13 2gleA8 GLN 55 HG3 -0.00 0.04 0.00 -0.04 2.39 2.39 2gleA8 GLN 55 HE21 -0.02 -0.06 -0.27 -0.04 6.97 6.58 2gleA8 GLN 55 HE22 -0.02 0.07 -0.06 -0.04 7.69 7.65 2gleA8 ASP 56 H 0.05 0.09 -0.29 -0.55 8.40 7.70 2gleA8 ASP 56 HA -0.05 0.07 0.33 -0.75 4.63 4.23 2gleA8 ASP 56 HB2 0.18 0.18 0.07 -0.04 2.71 3.10 2gleA8 ASP 56 HB3 -0.10 -0.02 -0.00 -0.04 2.70 2.54 2gleA8 ARG 57 H 0.06 0.64 -0.16 -0.55 8.46 8.45 2gleA8 ARG 57 HA 0.04 -0.05 0.19 -0.75 4.34 3.76 2gleA8 ARG 57 HB2 0.04 0.18 0.08 -0.04 1.90 2.16 2gleA8 ARG 57 HB3 0.04 -0.05 -0.07 -0.04 1.80 1.69 2gleA8 ARG 57 HG2 0.12 -0.00 -0.29 -0.04 1.67 1.45 2gleA8 ARG 57 HG3 0.07 0.15 -0.28 -0.04 1.67 1.57 2gleA8 ARG 57 HD2 0.09 -0.09 -0.06 -0.04 3.22 3.12 2gleA8 ARG 57 HD3 0.11 -0.02 -0.17 -0.04 3.22 3.09 2gleA8 ALA 58 H 0.01 0.40 -0.44 -0.55 8.40 7.82 2gleA8 ALA 58 HA 0.02 0.09 0.59 -0.75 4.34 4.28 2gleA8 ALA 58 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2gleA8 LEU 59 H -0.02 0.39 -0.06 -0.55 8.37 8.14 2gleA8 LEU 59 HA -0.01 0.11 0.41 -0.75 4.35 4.11 2gleA8 LEU 59 HB2 -0.03 0.06 0.10 -0.04 1.64 1.73 2gleA8 LEU 59 HB3 -0.07 -0.04 0.17 -0.04 1.64 1.66 2gleA8 LEU 59 HG -0.08 -0.07 -0.25 -0.04 1.64 1.21 2gleA8 LEU 59 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2gleA8 LEU 59 HD23 -0.08 0.00 -0.00 -0.04 0.89 0.77 2gleA8 VAL 60 H -0.07 0.80 0.16 -0.55 8.24 8.58 2gleA8 VAL 60 HA 0.00 0.06 0.42 -0.75 4.13 3.86 2gleA8 VAL 60 HB -0.28 -0.02 0.05 -0.04 2.12 1.83 2gleA8 VAL 60 HG13 -0.13 0.13 -0.17 -0.04 0.97 0.75 2gleA8 VAL 60 HG23 0.23 -0.00 -0.04 -0.04 0.95 1.09 2gleA8 LYS 61 H 0.02 0.18 -0.92 -0.55 8.42 7.15 2gleA8 LYS 61 HA 0.07 0.02 0.16 -0.75 4.32 3.82 2gleA8 LYS 61 HB2 0.04 0.25 0.14 -0.04 1.87 2.26 2gleA8 LYS 61 HB3 0.03 0.22 0.09 -0.04 1.79 2.09 2gleA8 LYS 61 HG2 0.03 -0.02 0.02 -0.04 1.46 1.44 2gleA8 LYS 61 HG3 0.03 0.01 -0.15 -0.04 1.46 1.31 2gleA8 LYS 61 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 2gleA8 LYS 61 HD3 0.04 0.00 0.04 -0.04 1.68 1.73 2gleA8 LYS 61 HE2 0.04 -0.18 0.04 -0.04 2.99 2.84 2gleA8 LYS 61 HE3 0.04 0.08 -0.02 -0.04 2.99 3.06 2gleA8 LYS 62 H 0.04 0.32 -0.35 -0.55 8.42 7.88 2gleA8 LYS 62 HA 0.04 0.14 0.53 -0.75 4.32 4.28 2gleA8 LYS 62 HB2 0.03 -0.04 0.11 -0.04 1.87 1.93 2gleA8 LYS 62 HB3 0.03 0.09 0.12 -0.04 1.79 1.99 2gleA8 LYS 62 HG2 0.02 0.23 0.20 -0.04 1.46 1.86 2gleA8 LYS 62 HG3 0.04 -0.05 -0.23 -0.04 1.46 1.18 2gleA8 LYS 62 HD2 0.01 0.01 0.01 -0.04 1.69 1.69 2gleA8 LYS 62 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 2gleA8 LYS 62 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.94 2gleA8 LYS 62 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2gleA8 LYS 63 H 0.10 0.30 -0.28 -0.55 8.42 7.99 2gleA8 LYS 63 HA 0.16 0.12 0.68 -0.75 4.32 4.53 2gleA8 LYS 63 HB2 0.10 0.16 0.09 -0.04 1.87 2.19 2gleA8 LYS 63 HB3 0.51 0.00 -0.04 -0.04 1.79 2.23 2gleA8 LYS 63 HG2 0.04 -0.01 -0.07 -0.04 1.46 1.38 2gleA8 LYS 63 HG3 0.41 -0.10 -0.02 -0.04 1.46 1.70 2gleA8 LYS 63 HD2 0.07 0.02 -0.04 -0.04 1.69 1.70 2gleA8 LYS 63 HD3 0.10 0.02 -0.04 -0.04 1.68 1.72 2gleA8 LYS 63 HE2 0.01 0.11 -0.06 -0.04 2.99 3.01 2gleA8 LYS 63 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.84 2gleA8 LEU 64 H 0.22 0.77 -0.02 -0.55 8.37 8.80 2gleA8 LEU 64 HA -0.01 -0.05 0.34 -0.75 4.35 3.88 2gleA8 LEU 64 HB2 -0.00 0.15 0.13 -0.04 1.64 1.87 2gleA8 LEU 64 HB3 0.23 0.01 0.10 -0.04 1.64 1.94 2gleA8 LEU 64 HG 0.08 0.16 -0.02 -0.04 1.64 1.81 2gleA8 LEU 64 HD13 0.01 0.01 -0.24 -0.04 0.93 0.67 2gleA8 LEU 64 HD23 0.09 -0.07 -0.30 -0.04 0.89 0.57 2gleA8 LYS 65 H 0.07 0.17 -0.74 -0.55 8.42 7.37 2gleA8 LYS 65 HA -0.01 0.22 0.87 -0.75 4.32 4.65 2gleA8 LYS 65 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 2gleA8 LYS 65 HB3 0.02 0.07 0.08 -0.04 1.79 1.92 2gleA8 LYS 65 HG2 0.05 0.04 0.00 -0.04 1.46 1.51 2gleA8 LYS 65 HG3 0.03 -0.01 -0.18 -0.04 1.46 1.26 2gleA8 LYS 65 HD2 0.02 -0.06 0.01 -0.04 1.69 1.62 2gleA8 LYS 65 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 2gleA8 LYS 65 HE2 0.03 -0.04 0.11 -0.04 2.99 3.05 2gleA8 LYS 65 HE3 0.03 0.01 0.04 -0.04 2.99 3.03 2gleA8 GLU 66 H 0.06 0.51 -0.23 -0.55 8.60 8.39 2gleA8 GLU 66 HA 0.01 0.18 0.86 -0.75 4.29 4.59 2gleA8 GLU 66 HB2 0.04 -0.08 0.21 -0.04 2.09 2.22 2gleA8 GLU 66 HB3 0.03 0.08 -0.09 -0.04 1.99 1.97 2gleA8 GLU 66 HG2 0.08 0.19 0.21 -0.04 2.34 2.78 2gleA8 GLU 66 HG3 0.09 -0.11 0.04 -0.04 2.34 2.32 2gleA8 MET 67 H -0.01 0.26 -0.09 -0.55 8.47 8.09 2gleA8 MET 67 HA 0.10 0.04 0.33 -0.75 4.52 4.23 2gleA8 MET 67 HB2 -0.67 -0.07 0.01 -0.04 2.15 1.38 2gleA8 MET 67 HB3 -0.21 0.13 0.08 -0.04 2.03 1.98 2gleA8 MET 67 HG2 -0.28 -0.10 -0.26 -0.04 2.63 1.95 2gleA8 MET 67 HG3 -0.31 0.14 -0.06 -0.04 2.56 2.28 2gleA8 MET 67 HE3 -0.10 0.00 0.00 -0.04 2.10 1.97 2gleA8 LYS 68 H -0.06 0.16 -0.60 -0.55 8.42 7.37 2gleA8 LYS 68 HA -0.11 0.03 0.42 -0.75 4.32 3.91 2gleA8 LYS 68 HB2 -0.06 0.02 0.05 -0.04 1.87 1.85 2gleA8 LYS 68 HB3 -0.08 0.03 0.02 -0.04 1.79 1.72 2gleA8 LYS 68 HG2 -0.02 -0.10 -0.10 -0.04 1.46 1.19 2gleA8 LYS 68 HG3 -0.02 0.04 -0.16 -0.04 1.46 1.28 2gleA8 LYS 68 HD2 -0.04 0.06 -0.01 -0.04 1.69 1.66 2gleA8 LYS 68 HD3 -0.02 0.05 0.02 -0.04 1.68 1.69 2gleA8 LYS 68 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2gleA8 LYS 68 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.85 2gleA8 MET 69 H 0.02 0.53 -0.16 -0.55 8.47 8.31 2gleA8 MET 69 HA 0.03 0.21 0.97 -0.75 4.52 4.98 2gleA8 MET 69 HB2 0.04 -0.00 0.10 -0.04 2.15 2.25 2gleA8 MET 69 HB3 0.03 -0.01 0.05 -0.04 2.03 2.06 2gleA8 MET 69 HG2 0.05 0.25 0.23 -0.04 2.63 3.12 2gleA8 MET 69 HG3 0.07 -0.02 -0.11 -0.04 2.56 2.46 2gleA8 MET 69 HE3 0.02 -0.00 0.03 -0.04 2.10 2.11 2gleA8 SER 70 H 0.09 0.29 0.06 -0.55 8.46 8.35 2gleA8 SER 70 HA 0.15 0.07 0.35 -0.75 4.49 4.32 2gleA8 SER 70 HB2 0.36 -0.03 0.06 -0.04 3.95 4.29 2gleA8 SER 70 HB3 0.33 0.02 0.03 -0.04 3.93 4.27 2gleA8 LEU 71 H 0.08 0.59 -0.18 -0.55 8.37 8.32 2gleA8 LEU 71 HA 0.42 -0.01 0.33 -0.75 4.35 4.34 2gleA8 LEU 71 HB2 -0.20 -0.04 0.04 -0.04 1.64 1.39 2gleA8 LEU 71 HB3 -0.22 0.05 0.13 -0.04 1.64 1.56 2gleA8 LEU 71 HG -0.04 0.07 -0.20 -0.04 1.64 1.42 2gleA8 LEU 71 HD13 -0.11 0.02 -0.23 -0.04 0.93 0.57 2gleA8 LEU 71 HD23 -0.26 -0.08 0.08 -0.04 0.89 0.59 2gleA8 GLU 72 H 0.14 0.19 -0.64 -0.55 8.60 7.74 2gleA8 GLU 72 HA 0.31 0.13 0.38 -0.75 4.29 4.35 2gleA8 GLU 72 HB2 0.24 -0.06 -0.01 -0.04 2.09 2.22 2gleA8 GLU 72 HB3 0.12 0.16 0.10 -0.04 1.99 2.32 2gleA8 GLU 72 HG2 0.09 0.03 -0.26 -0.04 2.34 2.16 2gleA8 GLU 72 HG3 0.11 -0.00 -0.05 -0.04 2.34 2.35 2gleA8 LYS 73 H 0.14 0.16 -0.09 -0.55 8.42 8.08 2gleA8 LYS 73 HA 0.07 0.10 0.34 -0.75 4.32 4.08 2gleA8 LYS 73 HB2 0.09 -0.03 0.11 -0.04 1.87 2.00 2gleA8 LYS 73 HB3 0.06 0.01 0.02 -0.04 1.79 1.84 2gleA8 LYS 73 HG2 0.06 -0.02 -0.04 -0.04 1.46 1.42 2gleA8 LYS 73 HG3 0.08 0.16 0.07 -0.04 1.46 1.73 2gleA8 LYS 73 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 2gleA8 LYS 73 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 2gleA8 LYS 73 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 2gleA8 LYS 73 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.98 2gleA8 ALA 74 H 0.16 0.33 0.01 -0.55 8.40 8.35 2gleA8 ALA 74 HA 0.13 -0.03 0.18 -0.75 4.34 3.86 2gleA8 ALA 74 HB3 0.16 0.10 -0.14 -0.04 1.41 1.49