============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 9 1.040 -0.133 -7.003 -8.671 -99.200 -91.000 TRP6 9 1.020 -2.127 -7.960 -7.927 -99.200 -91.000 HIS 10 0.900 8.187 -7.902 -2.943 -99.200 -91.000 TRP 13 1.040 1.653 -3.502 -3.139 -99.200 -91.000 TRP6 13 1.020 0.848 -4.418 -1.153 -99.200 -91.000 HIS 14 0.900 10.784 -3.350 -2.062 -99.200 -91.000 TYR 24 0.840 2.703 10.339 6.797 -99.200 -91.000 PHE 25 1.000 10.845 10.367 5.764 -99.200 -91.000 PHE 34 1.000 -6.763 8.530 -1.510 -99.200 -91.000 HIS 41 0.900 -8.279 -0.590 -2.259 -99.200 -91.000 PHE 56 1.000 1.967 -8.348 -1.629 -99.200 -91.000 TYR 60 0.840 1.608 -7.224 7.415 -99.200 -91.000 TRP 70 1.040 -7.218 5.672 3.703 -99.200 -91.000 TRP6 70 1.020 -5.613 6.682 5.025 -99.200 -91.000 TYR 74 0.840 -8.068 10.969 2.598 -99.200 -91.000 TRP 87 1.040 4.201 6.794 10.378 -99.200 -91.000 TRP6 87 1.020 6.099 6.359 9.082 -99.200 -91.000 TYR 90 0.840 -0.118 3.861 3.425 -99.200 -91.000 TYR 91 0.840 8.546 2.879 9.564 -99.200 -91.000 HIS 92 0.900 3.107 -4.056 11.106 -99.200 -91.000 PHE 94 1.000 9.873 1.380 3.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gaqA10 GLU 1 HA -0.06 0.10 0.14 -0.75 4.29 3.71 2gaqA10 GLU 1 HB2 -0.09 -0.16 0.01 -0.04 2.09 1.81 2gaqA10 GLU 1 HB3 -0.07 -0.01 -0.14 -0.04 1.99 1.73 2gaqA10 GLU 1 HG2 -0.08 0.06 0.03 -0.04 2.34 2.32 2gaqA10 GLU 1 HG3 -0.11 0.06 0.05 -0.04 2.34 2.31 2gaqA10 LEU 2 H -0.00 0.18 -0.03 -0.55 8.37 7.97 2gaqA10 LEU 2 HA -0.01 -0.30 0.33 -0.75 4.35 3.62 2gaqA10 LEU 2 HB2 -0.00 0.02 0.03 -0.04 1.64 1.65 2gaqA10 LEU 2 HB3 0.01 0.06 0.01 -0.04 1.64 1.68 2gaqA10 LEU 2 HG -0.01 0.25 -0.22 -0.04 1.64 1.62 2gaqA10 LEU 2 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2gaqA10 LEU 2 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.71 2gaqA10 ILE 3 H -0.04 -0.24 0.06 -0.55 8.25 7.49 2gaqA10 ILE 3 HA -0.03 0.32 0.80 -0.75 4.18 4.50 2gaqA10 ILE 3 HB -0.05 0.05 0.03 -0.04 1.89 1.88 2gaqA10 ILE 3 HG12 -0.07 -0.01 -0.03 -0.04 1.49 1.34 2gaqA10 ILE 3 HG13 -0.06 -0.30 0.15 -0.04 1.21 0.96 2gaqA10 ILE 3 HG23 -0.05 0.05 -0.16 -0.04 0.93 0.73 2gaqA10 ILE 3 HD13 -0.08 0.01 -0.02 -0.04 0.88 0.76 2gaqA10 ARG 4 H -0.04 -0.34 0.11 -0.55 8.46 7.63 2gaqA10 ARG 4 HA -0.02 0.23 0.59 -0.75 4.34 4.37 2gaqA10 ARG 4 HB2 -0.03 0.07 0.04 -0.04 1.90 1.94 2gaqA10 ARG 4 HB3 -0.03 0.18 -0.15 -0.04 1.80 1.76 2gaqA10 ARG 4 HG2 -0.06 -0.17 -0.01 -0.04 1.67 1.39 2gaqA10 ARG 4 HG3 -0.05 -0.02 0.05 -0.04 1.67 1.61 2gaqA10 ARG 4 HD2 -0.04 0.09 -0.03 -0.04 3.22 3.20 2gaqA10 ARG 4 HD3 -0.05 0.06 -0.06 -0.04 3.22 3.13 2gaqA10 VAL 5 H -0.05 0.02 0.21 -0.55 8.24 7.87 2gaqA10 VAL 5 HA -0.02 0.24 0.42 -0.75 4.13 4.02 2gaqA10 VAL 5 HB -0.04 0.05 0.08 -0.04 2.12 2.17 2gaqA10 VAL 5 HG13 -0.07 0.05 0.06 -0.04 0.97 0.97 2gaqA10 VAL 5 HG23 -0.08 -0.04 0.14 -0.04 0.95 0.93 2gaqA10 ALA 6 H -0.02 -0.20 0.02 -0.55 8.40 7.65 2gaqA10 ALA 6 HA 0.00 -0.05 0.22 -0.75 4.34 3.75 2gaqA10 ALA 6 HB3 0.00 0.09 -0.07 -0.04 1.41 1.40 2gaqA10 ILE 7 H -0.00 -0.15 -0.84 -0.55 8.25 6.70 2gaqA10 ILE 7 HA 0.05 0.22 0.66 -0.75 4.18 4.35 2gaqA10 ILE 7 HB 0.03 0.15 -0.01 -0.04 1.89 2.02 2gaqA10 ILE 7 HG12 0.06 0.04 0.04 -0.04 1.49 1.58 2gaqA10 ILE 7 HG13 0.07 -0.00 0.02 -0.04 1.21 1.26 2gaqA10 ILE 7 HG23 0.02 -0.01 0.03 -0.04 0.93 0.93 2gaqA10 ILE 7 HD13 0.12 0.01 0.02 -0.04 0.88 0.99 2gaqA10 LEU 8 H -0.02 -0.07 0.08 -0.55 8.37 7.81 2gaqA10 LEU 8 HA -0.09 -0.07 0.33 -0.75 4.35 3.77 2gaqA10 LEU 8 HB2 0.06 0.13 -0.30 -0.04 1.64 1.49 2gaqA10 LEU 8 HB3 0.12 -0.13 0.15 -0.04 1.64 1.74 2gaqA10 LEU 8 HG -0.01 0.44 0.02 -0.04 1.64 2.06 2gaqA10 LEU 8 HD13 -0.05 -0.04 -0.01 -0.04 0.93 0.79 2gaqA10 LEU 8 HD23 -0.06 -0.04 0.03 -0.04 0.89 0.78 2gaqA10 TRP 9 H 0.18 -0.02 0.15 -0.55 7.97 7.73 2gaqA10 TRP 9 HA -0.03 0.30 0.88 -0.75 4.62 5.02 2gaqA10 TRP 9 HB2 -0.02 -0.12 0.19 -0.04 3.23 3.24 2gaqA10 TRP 9 HB3 -0.25 0.12 0.07 -0.04 3.23 3.12 2gaqA10 TRP 9 HD1 0.02 0.13 -0.06 -0.04 7.22 7.26 2gaqA10 TRP 9 HE1 0.03 -0.01 -0.01 -0.04 10.20 10.17 2gaqA10 TRP 9 HE3 -0.04 -0.06 0.13 -0.04 7.59 7.58 2gaqA10 TRP 9 HZ2 0.02 -0.07 -0.02 -0.04 7.44 7.33 2gaqA10 TRP 9 HZ3 -0.03 -0.03 -0.09 -0.04 7.13 6.94 2gaqA10 TRP 9 HH2 -0.00 -0.04 -0.30 -0.04 7.19 6.81 2gaqA10 HIS 10 H 0.22 0.01 0.15 -0.55 8.41 8.25 2gaqA10 HIS 10 HA -0.71 0.07 0.24 -0.75 4.63 3.48 2gaqA10 HIS 10 HB2 -0.28 -0.00 0.14 -0.04 3.26 3.08 2gaqA10 HIS 10 HB3 0.03 -0.13 0.19 -0.04 3.20 3.25 2gaqA10 HIS 10 HD2 -0.02 -0.11 -0.06 -0.04 6.97 6.74 2gaqA10 HIS 10 HE1 -0.16 0.18 -0.13 -0.04 7.75 7.59 2gaqA10 GLU 11 H 0.10 -0.02 -0.60 -0.55 8.60 7.53 2gaqA10 GLU 11 HA -0.06 0.10 0.29 -0.75 4.29 3.87 2gaqA10 GLU 11 HB2 0.10 0.26 0.12 -0.04 2.09 2.53 2gaqA10 GLU 11 HB3 0.07 0.02 0.10 -0.04 1.99 2.14 2gaqA10 GLU 11 HG2 0.23 -0.22 0.00 -0.04 2.34 2.32 2gaqA10 GLU 11 HG3 0.10 0.09 -0.08 -0.04 2.34 2.41 2gaqA10 MET 12 H 0.12 0.25 -0.16 -0.55 8.47 8.14 2gaqA10 MET 12 HA 0.08 -0.00 0.28 -0.75 4.52 4.13 2gaqA10 MET 12 HB2 0.10 -0.03 0.07 -0.04 2.15 2.25 2gaqA10 MET 12 HB3 0.15 0.06 0.10 -0.04 2.03 2.29 2gaqA10 MET 12 HG2 0.30 0.18 -0.20 -0.04 2.63 2.87 2gaqA10 MET 12 HG3 0.15 -0.05 -0.18 -0.04 2.56 2.43 2gaqA10 MET 12 HE3 0.17 -0.01 -0.00 -0.04 2.10 2.22 2gaqA10 TRP 13 H 0.17 0.28 -0.63 -0.55 7.97 7.24 2gaqA10 TRP 13 HA -0.15 -0.00 0.44 -0.75 4.62 4.16 2gaqA10 TRP 13 HB2 -0.40 0.10 0.06 -0.04 3.23 2.95 2gaqA10 TRP 13 HB3 -0.34 -0.02 -0.02 -0.04 3.23 2.81 2gaqA10 TRP 13 HD1 -0.17 -0.00 -0.26 -0.04 7.22 6.75 2gaqA10 TRP 13 HE1 -0.23 0.21 -0.10 -0.04 10.20 10.03 2gaqA10 TRP 13 HE3 -0.49 0.07 -0.07 -0.04 7.59 7.05 2gaqA10 TRP 13 HZ2 -0.00 0.10 -0.08 -0.04 7.44 7.42 2gaqA10 TRP 13 HZ3 -0.09 -0.01 -0.02 -0.04 7.13 6.97 2gaqA10 TRP 13 HH2 0.20 0.02 -0.11 -0.04 7.19 7.26 2gaqA10 HIS 14 H -0.00 0.52 -0.04 -0.55 8.41 8.35 2gaqA10 HIS 14 HA -0.13 0.05 0.19 -0.75 4.63 3.98 2gaqA10 HIS 14 HB2 -0.15 0.24 0.31 -0.04 3.26 3.62 2gaqA10 HIS 14 HB3 -0.09 -0.06 0.13 -0.04 3.20 3.13 2gaqA10 HIS 14 HD2 -0.29 -0.06 0.05 -0.04 6.97 6.62 2gaqA10 HIS 14 HE1 -0.08 0.09 0.08 -0.04 7.75 7.79 2gaqA10 GLU 15 H 0.08 0.31 0.02 -0.55 8.60 8.47 2gaqA10 GLU 15 HA 0.03 0.03 0.49 -0.75 4.29 4.08 2gaqA10 GLU 15 HB2 0.03 0.07 0.12 -0.04 2.09 2.27 2gaqA10 GLU 15 HB3 0.02 -0.01 0.03 -0.04 1.99 1.98 2gaqA10 GLU 15 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.27 2gaqA10 GLU 15 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 2gaqA10 GLY 16 H 0.03 0.63 -0.06 -0.55 8.43 8.48 2gaqA10 GLY 16 HA2 -0.04 -0.03 0.37 -0.51 4.01 3.81 2gaqA10 GLY 16 HA3 -0.05 0.16 0.34 -0.51 4.01 3.95 2gaqA10 LEU 17 H -0.04 0.58 -0.44 -0.55 8.37 7.92 2gaqA10 LEU 17 HA -0.21 0.01 0.69 -0.75 4.35 4.09 2gaqA10 LEU 17 HB2 -0.01 0.36 0.10 -0.04 1.64 2.05 2gaqA10 LEU 17 HB3 0.01 -0.09 0.07 -0.04 1.64 1.59 2gaqA10 LEU 17 HG -0.37 -0.02 -0.20 -0.04 1.64 1.01 2gaqA10 LEU 17 HD13 -0.41 -0.00 -0.06 -0.04 0.93 0.41 2gaqA10 LEU 17 HD23 -0.27 -0.03 0.01 -0.04 0.89 0.56 2gaqA10 GLU 18 H 0.04 0.26 -0.06 -0.55 8.60 8.29 2gaqA10 GLU 18 HA 0.08 0.00 0.34 -0.75 4.29 3.95 2gaqA10 GLU 18 HB2 0.13 0.20 0.17 -0.04 2.09 2.55 2gaqA10 GLU 18 HB3 0.04 -0.02 0.27 -0.04 1.99 2.24 2gaqA10 GLU 18 HG2 0.03 -0.03 -0.07 -0.04 2.34 2.23 2gaqA10 GLU 18 HG3 0.07 -0.03 0.04 -0.04 2.34 2.39 2gaqA10 GLU 19 H 0.00 0.93 0.17 -0.55 8.60 9.16 2gaqA10 GLU 19 HA 0.01 0.01 0.26 -0.75 4.29 3.82 2gaqA10 GLU 19 HB2 0.01 -0.02 0.08 -0.04 2.09 2.12 2gaqA10 GLU 19 HB3 -0.01 0.08 0.02 -0.04 1.99 2.04 2gaqA10 GLU 19 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 2gaqA10 GLU 19 HG3 0.00 -0.02 -0.05 -0.04 2.34 2.23 2gaqA10 ALA 20 H -0.05 0.14 -1.02 -0.55 8.40 6.93 2gaqA10 ALA 20 HA -0.03 0.00 0.63 -0.75 4.34 4.19 2gaqA10 ALA 20 HB3 -0.19 0.04 0.08 -0.04 1.41 1.30 2gaqA10 SER 21 H -0.09 0.97 0.17 -0.55 8.46 8.97 2gaqA10 SER 21 HA 0.04 -0.05 0.25 -0.75 4.49 3.97 2gaqA10 SER 21 HB2 -0.01 0.12 0.13 -0.04 3.95 4.15 2gaqA10 SER 21 HB3 0.12 -0.07 0.09 -0.04 3.93 4.03 2gaqA10 ARG 22 H 0.03 0.61 -0.34 -0.55 8.46 8.21 2gaqA10 ARG 22 HA 0.16 -0.01 0.36 -0.75 4.34 4.09 2gaqA10 ARG 22 HB2 0.02 0.15 0.05 -0.04 1.90 2.09 2gaqA10 ARG 22 HB3 0.04 0.05 -0.01 -0.04 1.80 1.84 2gaqA10 ARG 22 HG2 0.08 -0.01 -0.12 -0.04 1.67 1.58 2gaqA10 ARG 22 HG3 0.12 -0.04 0.01 -0.04 1.67 1.72 2gaqA10 ARG 22 HD2 0.05 -0.01 -0.05 -0.04 3.22 3.17 2gaqA10 ARG 22 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 2gaqA10 LEU 23 H 0.07 0.47 -0.28 -0.55 8.37 8.07 2gaqA10 LEU 23 HA 0.05 0.03 0.21 -0.75 4.35 3.89 2gaqA10 LEU 23 HB2 0.05 0.19 0.22 -0.04 1.64 2.06 2gaqA10 LEU 23 HB3 0.07 -0.05 0.10 -0.04 1.64 1.72 2gaqA10 LEU 23 HG 0.04 0.02 0.01 -0.04 1.64 1.66 2gaqA10 LEU 23 HD13 0.03 0.06 -0.06 -0.04 0.93 0.93 2gaqA10 LEU 23 HD23 0.04 -0.03 0.11 -0.04 0.89 0.97 2gaqA10 TYR 24 H 0.19 0.25 -0.82 -0.55 8.29 7.36 2gaqA10 TYR 24 HA 0.00 -0.08 0.71 -0.75 4.56 4.44 2gaqA10 TYR 24 HB2 0.08 -0.07 -0.09 -0.04 3.06 2.93 2gaqA10 TYR 24 HB3 0.06 0.17 0.05 -0.04 2.98 3.22 2gaqA10 TYR 24 HD2 0.04 0.03 -0.07 -0.04 7.15 7.10 2gaqA10 TYR 24 HE2 -0.47 -0.02 -0.10 -0.04 6.85 6.22 2gaqA10 PHE 25 H 0.29 0.77 0.23 -0.55 8.34 9.07 2gaqA10 PHE 25 HA -0.29 -0.02 0.28 -0.75 4.62 3.84 2gaqA10 PHE 25 HB2 -0.01 0.06 0.07 -0.04 3.15 3.23 2gaqA10 PHE 25 HB3 -0.05 -0.03 0.20 -0.04 3.06 3.15 2gaqA10 PHE 25 HD2 -0.19 -0.01 -0.02 -0.04 7.28 7.02 2gaqA10 PHE 25 HE2 -0.08 -0.01 -0.03 -0.04 7.38 7.21 2gaqA10 PHE 25 HZ -0.05 -0.01 -0.03 -0.04 7.32 7.20 2gaqA10 GLY 26 H -0.02 0.37 -0.19 -0.55 8.43 8.05 2gaqA10 GLY 26 HA2 -0.32 0.12 0.67 -0.51 4.01 3.97 2gaqA10 GLY 26 HA3 -0.24 0.00 0.27 -0.51 4.01 3.53 2gaqA10 GLU 27 H -0.15 0.13 -0.20 -0.55 8.60 7.82 2gaqA10 GLU 27 HA -0.05 0.19 0.66 -0.75 4.29 4.34 2gaqA10 GLU 27 HB2 0.01 -0.01 -0.12 -0.04 2.09 1.92 2gaqA10 GLU 27 HB3 -0.00 -0.05 -0.05 -0.04 1.99 1.85 2gaqA10 GLU 27 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.25 2gaqA10 GLU 27 HG3 -0.01 0.04 0.10 -0.04 2.34 2.43 2gaqA10 ARG 28 H -0.14 0.14 0.07 -0.55 8.46 7.98 2gaqA10 ARG 28 HA -0.11 -0.02 0.34 -0.75 4.34 3.80 2gaqA10 ARG 28 HB2 -0.09 0.11 -0.29 -0.04 1.90 1.59 2gaqA10 ARG 28 HB3 -0.06 -0.02 0.28 -0.04 1.80 1.96 2gaqA10 ARG 28 HG2 -0.11 -0.05 0.09 -0.04 1.67 1.56 2gaqA10 ARG 28 HG3 -0.21 0.04 0.06 -0.04 1.67 1.52 2gaqA10 ARG 28 HD2 -0.16 0.02 -0.03 -0.04 3.22 3.02 2gaqA10 ARG 28 HD3 -0.11 0.04 -0.08 -0.04 3.22 3.03 2gaqA10 ASN 29 H 0.01 0.60 -0.11 -0.55 8.53 8.49 2gaqA10 ASN 29 HA 0.03 0.17 0.89 -0.75 4.76 5.10 2gaqA10 ASN 29 HB2 0.01 0.18 -0.12 -0.04 2.88 2.91 2gaqA10 ASN 29 HB3 0.03 -0.01 0.20 -0.04 2.79 2.97 2gaqA10 ASN 29 HD21 0.01 0.13 0.03 -0.04 7.03 7.15 2gaqA10 ASN 29 HD22 0.01 0.00 0.03 -0.04 7.74 7.74 2gaqA10 VAL 30 H 0.09 0.28 -0.16 -0.55 8.24 7.91 2gaqA10 VAL 30 HA 0.19 0.04 0.25 -0.75 4.13 3.85 2gaqA10 VAL 30 HB 0.20 0.03 0.06 -0.04 2.12 2.37 2gaqA10 VAL 30 HG13 0.30 0.00 -0.02 -0.04 0.97 1.22 2gaqA10 VAL 30 HG23 0.13 0.03 -0.01 -0.04 0.95 1.05 2gaqA10 LYS 31 H 0.09 0.09 -0.38 -0.55 8.42 7.66 2gaqA10 LYS 31 HA 0.10 0.08 0.21 -0.75 4.32 3.95 2gaqA10 LYS 31 HB2 0.03 0.06 0.07 -0.04 1.87 1.98 2gaqA10 LYS 31 HB3 0.05 -0.04 0.09 -0.04 1.79 1.85 2gaqA10 LYS 31 HG2 0.02 0.04 -0.00 -0.04 1.46 1.47 2gaqA10 LYS 31 HG3 0.05 -0.02 -0.07 -0.04 1.46 1.38 2gaqA10 LYS 31 HD2 0.07 0.00 -0.35 -0.04 1.69 1.37 2gaqA10 LYS 31 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 2gaqA10 LYS 31 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 2gaqA10 LYS 31 HE3 0.03 0.00 -0.07 -0.04 2.99 2.92 2gaqA10 GLY 32 H 0.09 0.36 -0.26 -0.55 8.43 8.08 2gaqA10 GLY 32 HA2 0.08 0.07 0.43 -0.51 4.01 4.08 2gaqA10 GLY 32 HA3 0.06 0.09 0.36 -0.51 4.01 4.01 2gaqA10 MET 33 H 0.09 0.34 0.05 -0.55 8.47 8.41 2gaqA10 MET 33 HA 0.01 0.03 0.42 -0.75 4.52 4.23 2gaqA10 MET 33 HB2 -0.04 -0.17 0.06 -0.04 2.15 1.97 2gaqA10 MET 33 HB3 0.08 0.04 0.09 -0.04 2.03 2.20 2gaqA10 MET 33 HG2 0.18 0.03 0.13 -0.04 2.63 2.93 2gaqA10 MET 33 HG3 0.13 0.03 -0.20 -0.04 2.56 2.47 2gaqA10 MET 33 HE3 -0.32 -0.02 -0.24 -0.04 2.10 1.48 2gaqA10 PHE 34 H 0.25 0.54 -0.40 -0.55 8.34 8.18 2gaqA10 PHE 34 HA 0.07 -0.01 0.27 -0.75 4.62 4.19 2gaqA10 PHE 34 HB2 0.08 0.07 -0.01 -0.04 3.15 3.25 2gaqA10 PHE 34 HB3 0.10 0.18 0.03 -0.04 3.06 3.32 2gaqA10 PHE 34 HD2 0.08 0.01 -0.11 -0.04 7.28 7.22 2gaqA10 PHE 34 HE2 0.15 0.01 -0.03 -0.04 7.38 7.47 2gaqA10 PHE 34 HZ 0.19 0.01 -0.04 -0.04 7.32 7.43 2gaqA10 GLU 35 H 0.15 0.48 -0.31 -0.55 8.60 8.37 2gaqA10 GLU 35 HA 0.09 0.04 0.58 -0.75 4.29 4.25 2gaqA10 GLU 35 HB2 0.12 0.07 0.18 -0.04 2.09 2.42 2gaqA10 GLU 35 HB3 0.06 0.08 0.16 -0.04 1.99 2.26 2gaqA10 GLU 35 HG2 0.05 -0.03 0.03 -0.04 2.34 2.35 2gaqA10 GLU 35 HG3 0.08 -0.02 0.07 -0.04 2.34 2.43 2gaqA10 VAL 36 H 0.01 0.31 -0.02 -0.55 8.24 7.99 2gaqA10 VAL 36 HA -0.02 0.06 0.54 -0.75 4.13 3.96 2gaqA10 VAL 36 HB -0.00 -0.00 0.01 -0.04 2.12 2.09 2gaqA10 VAL 36 HG13 -0.04 0.04 -0.18 -0.04 0.97 0.75 2gaqA10 VAL 36 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.91 2gaqA10 LEU 37 H -0.10 0.48 -0.06 -0.55 8.37 8.15 2gaqA10 LEU 37 HA -0.19 0.07 0.60 -0.75 4.35 4.08 2gaqA10 LEU 37 HB2 -0.19 0.12 0.03 -0.04 1.64 1.57 2gaqA10 LEU 37 HB3 -0.21 -0.07 -0.04 -0.04 1.64 1.27 2gaqA10 LEU 37 HG -0.25 0.11 0.01 -0.04 1.64 1.47 2gaqA10 LEU 37 HD13 -0.60 -0.03 -0.09 -0.04 0.93 0.17 2gaqA10 LEU 37 HD23 -0.35 -0.04 -0.07 -0.04 0.89 0.39 2gaqA10 GLU 38 H -0.18 0.28 -0.38 -0.55 8.60 7.78 2gaqA10 GLU 38 HA -0.24 -0.01 0.36 -0.75 4.29 3.65 2gaqA10 GLU 38 HB2 -0.07 0.13 0.32 -0.04 2.09 2.43 2gaqA10 GLU 38 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.96 2gaqA10 GLU 38 HG2 -0.11 -0.10 0.08 -0.04 2.34 2.16 2gaqA10 GLU 38 HG3 -0.24 0.12 0.10 -0.04 2.34 2.28 2gaqA10 PRO 39 HA -0.02 -0.00 0.40 -0.51 4.44 4.31 2gaqA10 PRO 39 HB2 -0.02 -0.01 0.05 -0.04 2.28 2.26 2gaqA10 PRO 39 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 2gaqA10 PRO 39 HG2 -0.04 0.18 0.04 -0.04 2.03 2.17 2gaqA10 PRO 39 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 2gaqA10 PRO 39 HD2 -0.07 -0.02 -0.69 -0.04 3.68 2.86 2gaqA10 PRO 39 HD3 -0.02 0.21 0.11 -0.04 3.65 3.90 2gaqA10 LEU 40 H -0.10 0.32 -0.61 -0.55 8.37 7.43 2gaqA10 LEU 40 HA -0.04 -0.03 0.04 -0.75 4.35 3.57 2gaqA10 LEU 40 HB2 -0.22 0.16 0.15 -0.04 1.64 1.68 2gaqA10 LEU 40 HB3 -0.44 -0.10 -0.03 -0.04 1.64 1.02 2gaqA10 LEU 40 HG -0.19 0.19 0.03 -0.04 1.64 1.64 2gaqA10 LEU 40 HD13 -0.39 -0.03 -0.13 -0.04 0.93 0.34 2gaqA10 LEU 40 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 2gaqA10 HIS 41 H -0.01 0.48 -0.31 -0.55 8.41 8.03 2gaqA10 HIS 41 HA -0.05 0.01 0.46 -0.75 4.63 4.30 2gaqA10 HIS 41 HB2 -0.12 0.00 -0.02 -0.04 3.26 3.09 2gaqA10 HIS 41 HB3 -0.09 0.18 0.09 -0.04 3.20 3.34 2gaqA10 HIS 41 HD2 -0.01 0.02 -0.23 -0.04 6.97 6.71 2gaqA10 HIS 41 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 2gaqA10 ALA 42 H 0.02 0.40 -0.04 -0.55 8.40 8.24 2gaqA10 ALA 42 HA -0.02 0.02 0.47 -0.75 4.34 4.05 2gaqA10 ALA 42 HB3 0.02 0.02 0.15 -0.04 1.41 1.57 2gaqA10 MET 43 H -0.14 0.92 -0.02 -0.55 8.47 8.68 2gaqA10 MET 43 HA -0.35 0.00 0.31 -0.75 4.52 3.73 2gaqA10 MET 43 HB2 -0.29 0.09 -0.19 -0.04 2.15 1.72 2gaqA10 MET 43 HB3 -0.90 -0.09 -0.00 -0.04 2.03 1.00 2gaqA10 MET 43 HG2 -0.07 -0.05 -0.02 -0.04 2.63 2.46 2gaqA10 MET 43 HG3 -0.09 -0.02 0.01 -0.04 2.56 2.42 2gaqA10 MET 43 HE3 0.03 -0.00 -0.03 -0.04 2.10 2.06 2gaqA10 MET 44 H -0.27 0.25 -0.88 -0.55 8.47 7.02 2gaqA10 MET 44 HA -0.44 0.06 0.47 -0.75 4.52 3.86 2gaqA10 MET 44 HB2 0.17 0.14 0.01 -0.04 2.15 2.43 2gaqA10 MET 44 HB3 -0.00 0.06 0.07 -0.04 2.03 2.12 2gaqA10 MET 44 HG2 0.15 -0.03 0.13 -0.04 2.63 2.84 2gaqA10 MET 44 HG3 0.54 -0.11 -0.01 -0.04 2.56 2.93 2gaqA10 MET 44 HE3 0.46 -0.04 -0.09 -0.04 2.10 2.40 2gaqA10 GLU 45 H -0.18 0.29 0.03 -0.55 8.60 8.19 2gaqA10 GLU 45 HA -0.05 0.08 0.60 -0.75 4.29 4.17 2gaqA10 GLU 45 HB2 -0.34 0.09 0.05 -0.04 2.09 1.84 2gaqA10 GLU 45 HB3 -0.08 -0.01 0.09 -0.04 1.99 1.95 2gaqA10 GLU 45 HG2 -0.01 -0.03 -0.05 -0.04 2.34 2.22 2gaqA10 GLU 45 HG3 -0.02 0.01 0.07 -0.04 2.34 2.35 2gaqA10 ARG 46 H -0.01 0.62 0.25 -0.55 8.46 8.77 2gaqA10 ARG 46 HA 0.07 -0.02 0.39 -0.75 4.34 4.02 2gaqA10 ARG 46 HB2 0.08 0.05 0.12 -0.04 1.90 2.11 2gaqA10 ARG 46 HB3 0.25 0.01 0.01 -0.04 1.80 2.03 2gaqA10 ARG 46 HG2 0.08 -0.02 0.08 -0.04 1.67 1.77 2gaqA10 ARG 46 HG3 0.11 -0.06 -0.00 -0.04 1.67 1.68 2gaqA10 ARG 46 HD2 0.15 -0.06 -0.08 -0.04 3.22 3.18 2gaqA10 ARG 46 HD3 0.17 0.15 -0.36 -0.04 3.22 3.13 2gaqA10 GLY 47 H 0.28 -0.00 -0.63 -0.55 8.43 7.52 2gaqA10 GLY 47 HA2 0.12 0.05 0.19 -0.51 4.01 3.86 2gaqA10 GLY 47 HA3 0.09 0.17 0.69 -0.51 4.01 4.45 2gaqA10 PRO 48 HA -0.21 -0.02 0.51 -0.51 4.44 4.21 2gaqA10 PRO 48 HB2 -0.11 0.06 -0.16 -0.04 2.28 2.02 2gaqA10 PRO 48 HB3 -0.06 -0.02 0.00 -0.04 2.02 1.91 2gaqA10 PRO 48 HG2 -0.03 0.10 0.03 -0.04 2.03 2.08 2gaqA10 PRO 48 HG3 -0.02 0.01 0.02 -0.04 2.03 2.00 2gaqA10 PRO 48 HD2 0.03 0.13 0.20 -0.04 3.68 4.01 2gaqA10 PRO 48 HD3 0.08 0.13 0.09 -0.04 3.65 3.91 2gaqA10 GLN 49 H -0.40 -0.06 0.01 -0.55 8.47 7.48 2gaqA10 GLN 49 HA -0.13 0.26 0.70 -0.75 4.36 4.44 2gaqA10 GLN 49 HB2 -0.23 0.14 0.03 -0.04 2.15 2.05 2gaqA10 GLN 49 HB3 -0.35 -0.20 0.18 -0.04 2.02 1.60 2gaqA10 GLN 49 HG2 -0.17 -0.16 0.07 -0.04 2.40 2.10 2gaqA10 GLN 49 HG3 -0.12 0.12 -0.10 -0.04 2.39 2.25 2gaqA10 GLN 49 HE21 -0.07 0.00 -0.04 -0.04 6.97 6.83 2gaqA10 GLN 49 HE22 -0.05 0.03 -0.02 -0.04 7.69 7.62 2gaqA10 THR 50 H -0.21 -0.05 0.07 -0.55 8.28 7.53 2gaqA10 THR 50 HA -0.10 0.19 0.37 -0.75 4.39 4.09 2gaqA10 THR 50 HB -0.11 0.10 0.10 -0.04 4.32 4.38 2gaqA10 THR 50 HG23 -0.18 -0.08 0.15 -0.04 1.22 1.08 2gaqA10 LEU 51 H -0.14 -0.02 0.06 -0.55 8.37 7.73 2gaqA10 LEU 51 HA -0.14 0.12 0.37 -0.75 4.35 3.95 2gaqA10 LEU 51 HB2 -0.09 0.10 -0.52 -0.04 1.64 1.09 2gaqA10 LEU 51 HB3 -0.09 0.00 0.02 -0.04 1.64 1.54 2gaqA10 LEU 51 HG -0.10 -0.03 0.07 -0.04 1.64 1.54 2gaqA10 LEU 51 HD13 -0.08 0.02 0.07 -0.04 0.93 0.89 2gaqA10 LEU 51 HD23 -0.06 0.00 -0.00 -0.04 0.89 0.79 2gaqA10 LYS 52 H -0.20 -0.05 0.11 -0.55 8.42 7.73 2gaqA10 LYS 52 HA -0.14 0.35 0.88 -0.75 4.32 4.65 2gaqA10 LYS 52 HB2 -0.16 -0.19 0.20 -0.04 1.87 1.68 2gaqA10 LYS 52 HB3 -0.12 0.12 0.08 -0.04 1.79 1.83 2gaqA10 LYS 52 HG2 -0.12 -0.10 -0.37 -0.04 1.46 0.83 2gaqA10 LYS 52 HG3 -0.11 -0.06 -0.02 -0.04 1.46 1.23 2gaqA10 LYS 52 HD2 -0.08 0.03 -0.08 -0.04 1.69 1.52 2gaqA10 LYS 52 HD3 -0.10 0.06 0.04 -0.04 1.68 1.64 2gaqA10 LYS 52 HE2 -0.09 0.04 -0.13 -0.04 2.99 2.77 2gaqA10 LYS 52 HE3 -0.07 -0.00 -0.06 -0.04 2.99 2.82 2gaqA10 GLU 53 H -0.26 0.04 0.18 -0.55 8.60 8.02 2gaqA10 GLU 53 HA -0.00 0.02 0.56 -0.75 4.29 4.11 2gaqA10 GLU 53 HB2 -0.06 0.18 0.25 -0.04 2.09 2.42 2gaqA10 GLU 53 HB3 -0.27 -0.19 0.20 -0.04 1.99 1.68 2gaqA10 GLU 53 HG2 -0.65 -0.04 0.12 -0.04 2.34 1.73 2gaqA10 GLU 53 HG3 -1.88 0.22 0.11 -0.04 2.34 0.74 2gaqA10 THR 54 H -0.45 0.56 -0.22 -0.55 8.28 7.61 2gaqA10 THR 54 HA -0.46 0.02 0.53 -0.75 4.39 3.73 2gaqA10 THR 54 HB -0.21 -0.05 -0.28 -0.04 4.32 3.74 2gaqA10 THR 54 HG23 -0.13 0.03 0.02 -0.04 1.22 1.10 2gaqA10 SER 55 H -1.32 0.09 0.20 -0.55 8.46 6.88 2gaqA10 SER 55 HA -0.23 0.26 0.76 -0.75 4.49 4.52 2gaqA10 SER 55 HB2 -0.17 -0.02 0.13 -0.04 3.95 3.85 2gaqA10 SER 55 HB3 -0.11 0.08 0.14 -0.04 3.93 4.00 2gaqA10 PHE 56 H -1.55 -0.06 0.11 -0.55 8.34 6.30 2gaqA10 PHE 56 HA 0.02 0.17 0.72 -0.75 4.62 4.77 2gaqA10 PHE 56 HB2 0.18 0.07 -0.01 -0.04 3.15 3.34 2gaqA10 PHE 56 HB3 -0.04 0.11 0.02 -0.04 3.06 3.12 2gaqA10 PHE 56 HD2 -0.56 0.12 -0.13 -0.04 7.28 6.67 2gaqA10 PHE 56 HE2 -0.53 0.15 0.00 -0.04 7.38 6.96 2gaqA10 PHE 56 HZ -0.28 -0.27 0.07 -0.04 7.32 6.80 2gaqA10 ASN 57 H -0.38 -0.01 -0.04 -0.55 8.53 7.54 2gaqA10 ASN 57 HA 0.13 0.22 0.55 -0.75 4.76 4.91 2gaqA10 ASN 57 HB2 0.07 0.04 0.06 -0.04 2.88 3.00 2gaqA10 ASN 57 HB3 -0.09 -0.03 0.08 -0.04 2.79 2.72 2gaqA10 ASN 57 HD21 -0.01 -0.03 -0.18 -0.04 7.03 6.76 2gaqA10 ASN 57 HD22 0.02 0.05 -0.05 -0.04 7.74 7.73 2gaqA10 GLN 58 H -0.10 -0.01 -0.28 -0.55 8.47 7.53 2gaqA10 GLN 58 HA -0.02 0.18 0.33 -0.75 4.36 4.10 2gaqA10 GLN 58 HB2 -0.10 0.09 0.04 -0.04 2.15 2.13 2gaqA10 GLN 58 HB3 -0.05 0.06 -0.07 -0.04 2.02 1.92 2gaqA10 GLN 58 HG2 -0.05 0.03 0.01 -0.04 2.40 2.35 2gaqA10 GLN 58 HG3 -0.03 0.02 0.05 -0.04 2.39 2.40 2gaqA10 GLN 58 HE21 -0.07 0.03 -0.01 -0.04 6.97 6.88 2gaqA10 GLN 58 HE22 -0.05 0.02 -0.04 -0.04 7.69 7.58 2gaqA10 ALA 59 H 0.04 -0.21 -0.46 -0.55 8.40 7.23 2gaqA10 ALA 59 HA 0.06 0.21 0.71 -0.75 4.34 4.57 2gaqA10 ALA 59 HB3 0.12 0.05 0.05 -0.04 1.41 1.59 2gaqA10 TYR 60 H 0.24 -0.11 -0.30 -0.55 8.29 7.57 2gaqA10 TYR 60 HA 0.02 0.13 0.57 -0.75 4.56 4.52 2gaqA10 TYR 60 HB2 0.15 -0.06 0.23 -0.04 3.06 3.34 2gaqA10 TYR 60 HB3 0.11 -0.11 0.25 -0.04 2.98 3.19 2gaqA10 TYR 60 HD2 -0.04 -0.09 -0.13 -0.04 7.15 6.85 2gaqA10 TYR 60 HE2 -0.35 0.02 -0.12 -0.04 6.85 6.36 2gaqA10 GLY 61 H 0.05 0.29 -0.40 -0.55 8.43 7.81 2gaqA10 GLY 61 HA2 0.09 0.07 0.35 -0.51 4.01 4.02 2gaqA10 GLY 61 HA3 0.04 0.13 0.28 -0.51 4.01 3.94 2gaqA10 ARG 62 H -0.03 0.10 -0.23 -0.55 8.46 7.75 2gaqA10 ARG 62 HA -0.02 0.09 0.39 -0.75 4.34 4.05 2gaqA10 ARG 62 HB2 -0.08 -0.01 0.06 -0.04 1.90 1.84 2gaqA10 ARG 62 HB3 -0.08 0.02 0.01 -0.04 1.80 1.71 2gaqA10 ARG 62 HG2 -0.03 0.00 0.06 -0.04 1.67 1.66 2gaqA10 ARG 62 HG3 -0.02 -0.00 -0.04 -0.04 1.67 1.57 2gaqA10 ARG 62 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.15 2gaqA10 ARG 62 HD3 -0.04 0.00 -0.00 -0.04 3.22 3.13 2gaqA10 ASP 63 H 0.05 0.43 -0.70 -0.55 8.40 7.64 2gaqA10 ASP 63 HA -0.09 0.11 0.41 -0.75 4.63 4.30 2gaqA10 ASP 63 HB2 0.22 -0.06 0.08 -0.04 2.71 2.90 2gaqA10 ASP 63 HB3 0.26 0.23 0.24 -0.04 2.70 3.38 2gaqA10 LEU 64 H -0.10 0.17 0.03 -0.55 8.37 7.92 2gaqA10 LEU 64 HA -0.25 0.03 0.29 -0.75 4.35 3.67 2gaqA10 LEU 64 HB2 -0.51 -0.02 0.09 -0.04 1.64 1.15 2gaqA10 LEU 64 HB3 -0.08 0.07 -0.06 -0.04 1.64 1.54 2gaqA10 LEU 64 HG -0.40 -0.03 -0.03 -0.04 1.64 1.14 2gaqA10 LEU 64 HD13 -2.16 0.01 -0.07 -0.04 0.93 -1.33 2gaqA10 LEU 64 HD23 -0.37 0.04 -0.30 -0.04 0.89 0.22 2gaqA10 MET 65 H 0.12 0.13 -0.32 -0.55 8.47 7.85 2gaqA10 MET 65 HA 0.11 0.04 0.33 -0.75 4.52 4.25 2gaqA10 MET 65 HB2 0.10 -0.04 0.13 -0.04 2.15 2.30 2gaqA10 MET 65 HB3 0.06 0.28 0.24 -0.04 2.03 2.56 2gaqA10 MET 65 HG2 0.04 -0.05 0.04 -0.04 2.63 2.62 2gaqA10 MET 65 HG3 0.02 0.01 0.03 -0.04 2.56 2.57 2gaqA10 MET 65 HE3 0.02 -0.00 0.02 -0.04 2.10 2.10 2gaqA10 GLU 66 H -0.02 0.42 -0.16 -0.55 8.60 8.29 2gaqA10 GLU 66 HA 0.01 -0.07 0.25 -0.75 4.29 3.72 2gaqA10 GLU 66 HB2 -0.04 0.00 0.13 -0.04 2.09 2.14 2gaqA10 GLU 66 HB3 -0.10 0.08 0.02 -0.04 1.99 1.95 2gaqA10 GLU 66 HG2 0.00 -0.00 0.00 -0.04 2.34 2.30 2gaqA10 GLU 66 HG3 0.03 -0.09 -0.01 -0.04 2.34 2.23 2gaqA10 ALA 67 H -0.24 0.56 -0.37 -0.55 8.40 7.81 2gaqA10 ALA 67 HA -0.97 -0.05 0.26 -0.75 4.34 2.83 2gaqA10 ALA 67 HB3 -0.54 0.02 -0.14 -0.04 1.41 0.71 2gaqA10 GLN 68 H -0.22 0.58 -0.16 -0.55 8.47 8.12 2gaqA10 GLN 68 HA -0.06 0.09 0.61 -0.75 4.36 4.24 2gaqA10 GLN 68 HB2 -0.24 -0.02 -0.04 -0.04 2.15 1.81 2gaqA10 GLN 68 HB3 -0.31 0.09 0.05 -0.04 2.02 1.81 2gaqA10 GLN 68 HG2 -0.60 -0.01 -0.17 -0.04 2.40 1.57 2gaqA10 GLN 68 HG3 -0.21 -0.03 0.04 -0.04 2.39 2.16 2gaqA10 GLN 68 HE21 -0.19 -0.04 -0.03 -0.04 6.97 6.67 2gaqA10 GLN 68 HE22 -0.13 0.03 0.07 -0.04 7.69 7.62 2gaqA10 GLU 69 H -0.04 0.58 0.14 -0.55 8.60 8.73 2gaqA10 GLU 69 HA 0.05 0.01 0.41 -0.75 4.29 4.00 2gaqA10 GLU 69 HB2 0.15 0.25 -0.08 -0.04 2.09 2.37 2gaqA10 GLU 69 HB3 0.08 -0.03 -0.01 -0.04 1.99 1.98 2gaqA10 GLU 69 HG2 0.11 -0.08 0.17 -0.04 2.34 2.50 2gaqA10 GLU 69 HG3 0.15 0.03 0.01 -0.04 2.34 2.49 2gaqA10 TRP 70 H 0.25 0.39 -0.62 -0.55 7.97 7.44 2gaqA10 TRP 70 HA 0.04 -0.03 0.36 -0.75 4.62 4.24 2gaqA10 TRP 70 HB2 0.05 -0.16 0.09 -0.04 3.23 3.16 2gaqA10 TRP 70 HB3 -0.00 0.20 0.03 -0.04 3.23 3.42 2gaqA10 TRP 70 HD1 0.09 0.23 -0.36 -0.04 7.22 7.14 2gaqA10 TRP 70 HE1 0.16 -0.04 0.05 -0.04 10.20 10.34 2gaqA10 TRP 70 HE3 -0.01 -0.05 -0.06 -0.04 7.59 7.43 2gaqA10 TRP 70 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.35 2gaqA10 TRP 70 HZ3 -0.02 0.00 -0.68 -0.04 7.13 6.39 2gaqA10 TRP 70 HH2 0.02 -0.07 -0.02 -0.04 7.19 7.08 2gaqA10 CYS 71 H 0.21 0.76 -0.37 -0.55 8.50 8.55 2gaqA10 CYS 71 HA 0.18 0.14 0.39 -0.75 4.58 4.53 2gaqA10 CYS 71 HB2 0.11 -0.00 0.08 -0.04 2.97 3.12 2gaqA10 CYS 71 HB3 0.17 0.16 0.01 -0.04 2.97 3.27 2gaqA10 ARG 72 H 0.09 0.26 0.15 -0.55 8.46 8.40 2gaqA10 ARG 72 HA 0.02 0.08 0.11 -0.75 4.34 3.80 2gaqA10 ARG 72 HB2 0.06 0.04 0.17 -0.04 1.90 2.13 2gaqA10 ARG 72 HB3 0.04 0.04 0.11 -0.04 1.80 1.94 2gaqA10 ARG 72 HG2 0.03 0.04 0.06 -0.04 1.67 1.75 2gaqA10 ARG 72 HG3 0.03 -0.02 0.02 -0.04 1.67 1.66 2gaqA10 ARG 72 HD2 0.04 0.02 0.03 -0.04 3.22 3.28 2gaqA10 ARG 72 HD3 0.06 0.01 0.09 -0.04 3.22 3.34 2gaqA10 LYS 73 H 0.07 0.05 -1.10 -0.55 8.42 6.89 2gaqA10 LYS 73 HA 0.02 0.13 0.67 -0.75 4.32 4.38 2gaqA10 LYS 73 HB2 0.08 0.02 0.03 -0.04 1.87 1.97 2gaqA10 LYS 73 HB3 0.07 0.06 -0.01 -0.04 1.79 1.87 2gaqA10 LYS 73 HG2 0.12 -0.07 -0.11 -0.04 1.46 1.36 2gaqA10 LYS 73 HG3 0.22 -0.01 -0.08 -0.04 1.46 1.55 2gaqA10 LYS 73 HD2 0.28 0.04 -0.02 -0.04 1.69 1.95 2gaqA10 LYS 73 HD3 0.13 0.02 -0.04 -0.04 1.68 1.75 2gaqA10 LYS 73 HE2 0.10 0.01 -0.06 -0.04 2.99 3.00 2gaqA10 LYS 73 HE3 0.14 0.00 -0.05 -0.04 2.99 3.04 2gaqA10 TYR 74 H -0.01 0.50 -0.07 -0.55 8.29 8.16 2gaqA10 TYR 74 HA -0.38 -0.11 0.16 -0.75 4.56 3.48 2gaqA10 TYR 74 HB2 -1.19 -0.02 0.17 -0.04 3.06 1.98 2gaqA10 TYR 74 HB3 -0.43 0.12 0.18 -0.04 2.98 2.81 2gaqA10 TYR 74 HD2 -0.54 -0.03 -0.04 -0.04 7.15 6.50 2gaqA10 TYR 74 HE2 -0.79 -0.02 -0.08 -0.04 6.85 5.92 2gaqA10 MET 75 H -0.08 0.57 -0.22 -0.55 8.47 8.19 2gaqA10 MET 75 HA -0.26 0.10 0.67 -0.75 4.52 4.27 2gaqA10 MET 75 HB2 -0.05 -0.00 -0.05 -0.04 2.15 2.00 2gaqA10 MET 75 HB3 -0.08 -0.01 -0.07 -0.04 2.03 1.83 2gaqA10 MET 75 HG2 -0.14 -0.01 -0.08 -0.04 2.63 2.36 2gaqA10 MET 75 HG3 -0.01 -0.08 -0.05 -0.04 2.56 2.39 2gaqA10 MET 75 HE3 -0.03 -0.00 -0.03 -0.04 2.10 2.00 2gaqA10 LYS 76 H -0.06 0.14 -0.19 -0.55 8.42 7.76 2gaqA10 LYS 76 HA -0.06 0.09 0.47 -0.75 4.32 4.07 2gaqA10 LYS 76 HB2 -0.02 0.22 0.22 -0.04 1.87 2.25 2gaqA10 LYS 76 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.78 2gaqA10 LYS 76 HG2 -0.03 0.00 0.05 -0.04 1.46 1.44 2gaqA10 LYS 76 HG3 -0.03 -0.04 -0.04 -0.04 1.46 1.31 2gaqA10 LYS 76 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 2gaqA10 LYS 76 HD3 -0.01 0.03 0.05 -0.04 1.68 1.72 2gaqA10 LYS 76 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2gaqA10 LYS 76 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2gaqA10 SER 77 H -0.05 0.41 0.17 -0.55 8.46 8.44 2gaqA10 SER 77 HA -0.03 0.06 0.41 -0.75 4.49 4.17 2gaqA10 SER 77 HB2 -0.01 -0.04 0.18 -0.04 3.95 4.04 2gaqA10 SER 77 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.87 2gaqA10 GLY 78 H -0.15 0.18 -0.42 -0.55 8.43 7.49 2gaqA10 GLY 78 HA2 -0.34 0.18 0.25 -0.51 4.01 3.60 2gaqA10 GLY 78 HA3 -0.22 0.10 0.23 -0.51 4.01 3.61 2gaqA10 ASN 79 H -0.05 0.06 -0.39 -0.55 8.53 7.61 2gaqA10 ASN 79 HA -0.02 0.20 0.87 -0.75 4.76 5.06 2gaqA10 ASN 79 HB2 -0.02 0.17 -0.10 -0.04 2.88 2.89 2gaqA10 ASN 79 HB3 0.01 -0.28 -0.07 -0.04 2.79 2.40 2gaqA10 ASN 79 HD21 -0.03 -0.05 0.01 -0.04 7.03 6.93 2gaqA10 ASN 79 HD22 -0.04 0.42 -0.09 -0.04 7.74 7.99 2gaqA10 VAL 80 H 0.02 0.31 0.17 -0.55 8.24 8.20 2gaqA10 VAL 80 HA 0.10 -0.00 0.40 -0.75 4.13 3.87 2gaqA10 VAL 80 HB 0.05 0.08 0.12 -0.04 2.12 2.33 2gaqA10 VAL 80 HG13 0.12 0.00 0.06 -0.04 0.97 1.11 2gaqA10 VAL 80 HG23 0.04 0.04 0.10 -0.04 0.95 1.09 2gaqA10 LYS 81 H 0.04 0.11 -0.53 -0.55 8.42 7.49 2gaqA10 LYS 81 HA 0.08 0.07 0.25 -0.75 4.32 3.96 2gaqA10 LYS 81 HB2 0.04 0.04 -0.03 -0.04 1.87 1.87 2gaqA10 LYS 81 HB3 0.05 0.06 0.05 -0.04 1.79 1.91 2gaqA10 LYS 81 HG2 0.02 -0.07 -0.00 -0.04 1.46 1.37 2gaqA10 LYS 81 HG3 0.02 0.08 0.00 -0.04 1.46 1.53 2gaqA10 LYS 81 HD2 0.04 0.05 -0.00 -0.04 1.69 1.74 2gaqA10 LYS 81 HD3 0.05 -0.09 -0.10 -0.04 1.68 1.49 2gaqA10 LYS 81 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 2gaqA10 LYS 81 HE3 0.02 0.05 -0.00 -0.04 2.99 3.02 2gaqA10 ASP 82 H 0.08 0.46 -0.38 -0.55 8.40 8.01 2gaqA10 ASP 82 HA 0.21 0.15 0.65 -0.75 4.63 4.89 2gaqA10 ASP 82 HB2 -0.12 0.05 0.07 -0.04 2.71 2.67 2gaqA10 ASP 82 HB3 0.38 0.01 0.02 -0.04 2.70 3.07 2gaqA10 LEU 83 H 0.16 0.13 0.00 -0.55 8.37 8.11 2gaqA10 LEU 83 HA 0.64 0.02 0.33 -0.75 4.35 4.59 2gaqA10 LEU 83 HB2 0.18 -0.05 0.22 -0.04 1.64 1.95 2gaqA10 LEU 83 HB3 0.36 0.05 0.05 -0.04 1.64 2.07 2gaqA10 LEU 83 HG 0.27 -0.01 0.02 -0.04 1.64 1.88 2gaqA10 LEU 83 HD13 0.46 -0.00 0.02 -0.04 0.93 1.36 2gaqA10 LEU 83 HD23 -0.21 0.01 -0.05 -0.04 0.89 0.59 2gaqA10 THR 84 H 0.22 0.81 -0.02 -0.55 8.28 8.74 2gaqA10 THR 84 HA 0.31 0.02 0.33 -0.75 4.39 4.29 2gaqA10 THR 84 HB 0.15 -0.03 0.03 -0.04 4.32 4.43 2gaqA10 THR 84 HG23 0.12 0.02 -0.10 -0.04 1.22 1.22 2gaqA10 GLN 85 H 0.20 0.41 -0.56 -0.55 8.47 7.97 2gaqA10 GLN 85 HA 0.06 0.06 0.56 -0.75 4.36 4.28 2gaqA10 GLN 85 HB2 0.13 0.15 0.17 -0.04 2.15 2.55 2gaqA10 GLN 85 HB3 0.02 -0.04 -0.04 -0.04 2.02 1.91 2gaqA10 GLN 85 HG2 0.04 -0.01 0.02 -0.04 2.40 2.41 2gaqA10 GLN 85 HG3 0.04 -0.03 0.03 -0.04 2.39 2.38 2gaqA10 GLN 85 HE21 0.06 -0.01 -0.07 -0.04 6.97 6.91 2gaqA10 GLN 85 HE22 0.07 0.01 -0.04 -0.04 7.69 7.68 2gaqA10 ALA 86 H 0.14 0.49 0.10 -0.55 8.40 8.59 2gaqA10 ALA 86 HA -0.64 0.00 0.47 -0.75 4.34 3.41 2gaqA10 ALA 86 HB3 -0.73 0.02 0.10 -0.04 1.41 0.77 2gaqA10 TRP 87 H 0.13 0.73 -0.12 -0.55 7.97 8.16 2gaqA10 TRP 87 HA -0.11 -0.03 0.24 -0.75 4.62 3.96 2gaqA10 TRP 87 HB2 -0.75 -0.04 0.04 -0.04 3.23 2.44 2gaqA10 TRP 87 HB3 -0.05 0.16 0.05 -0.04 3.23 3.34 2gaqA10 TRP 87 HD1 0.08 0.14 0.00 -0.04 7.22 7.40 2gaqA10 TRP 87 HE1 -0.01 0.00 -0.04 -0.04 10.20 10.11 2gaqA10 TRP 87 HE3 -0.06 -0.04 0.04 -0.04 7.59 7.49 2gaqA10 TRP 87 HZ2 -0.47 0.02 -0.02 -0.04 7.44 6.93 2gaqA10 TRP 87 HZ3 -0.17 -0.00 -0.00 -0.04 7.13 6.92 2gaqA10 TRP 87 HH2 -1.00 0.02 -0.01 -0.04 7.19 6.16 2gaqA10 ASP 88 H -0.08 0.23 -0.71 -0.55 8.40 7.29 2gaqA10 ASP 88 HA -0.39 0.01 0.27 -0.75 4.63 3.76 2gaqA10 ASP 88 HB2 -0.04 0.07 0.23 -0.04 2.71 2.93 2gaqA10 ASP 88 HB3 -0.08 0.04 0.20 -0.04 2.70 2.81 2gaqA10 LEU 89 H -0.21 0.52 0.06 -0.55 8.37 8.19 2gaqA10 LEU 89 HA -0.02 -0.02 0.21 -0.75 4.35 3.76 2gaqA10 LEU 89 HB2 -0.23 -0.11 0.05 -0.04 1.64 1.32 2gaqA10 LEU 89 HB3 -0.16 0.04 0.05 -0.04 1.64 1.53 2gaqA10 LEU 89 HG -0.46 0.16 0.30 -0.04 1.64 1.60 2gaqA10 LEU 89 HD13 -0.99 -0.02 -0.04 -0.04 0.93 -0.15 2gaqA10 LEU 89 HD23 -0.31 0.01 -0.12 -0.04 0.89 0.43 2gaqA10 TYR 90 H -0.29 0.88 -0.11 -0.55 8.29 8.22 2gaqA10 TYR 90 HA -0.13 -0.06 0.25 -0.75 4.56 3.86 2gaqA10 TYR 90 HB2 -0.09 0.06 0.01 -0.04 3.06 3.00 2gaqA10 TYR 90 HB3 -0.04 -0.04 -0.01 -0.04 2.98 2.86 2gaqA10 TYR 90 HD2 -0.21 -0.06 -0.26 -0.04 7.15 6.58 2gaqA10 TYR 90 HE2 -0.27 -0.02 -0.10 -0.04 6.85 6.42 2gaqA10 TYR 91 H -0.14 0.74 -0.01 -0.55 8.29 8.33 2gaqA10 TYR 91 HA -0.15 -0.02 0.37 -0.75 4.56 4.01 2gaqA10 TYR 91 HB2 -1.84 0.02 0.16 -0.04 3.06 1.36 2gaqA10 TYR 91 HB3 -0.95 0.05 0.18 -0.04 2.98 2.22 2gaqA10 TYR 91 HD2 -0.42 -0.01 -0.02 -0.04 7.15 6.66 2gaqA10 TYR 91 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.78 2gaqA10 HIS 92 H -0.01 0.93 0.12 -0.55 8.41 8.91 2gaqA10 HIS 92 HA -0.13 -0.01 0.37 -0.75 4.63 4.11 2gaqA10 HIS 92 HB2 -0.07 0.01 0.08 -0.04 3.26 3.24 2gaqA10 HIS 92 HB3 -0.00 0.02 0.07 -0.04 3.20 3.24 2gaqA10 HIS 92 HD2 0.03 -0.02 0.10 -0.04 6.97 7.04 2gaqA10 HIS 92 HE1 -0.09 -0.00 -0.04 -0.04 7.75 7.58 2gaqA10 VAL 93 H 0.04 0.62 -0.19 -0.55 8.24 8.15 2gaqA10 VAL 93 HA -0.23 -0.04 0.52 -0.75 4.13 3.62 2gaqA10 VAL 93 HB 0.08 0.09 0.16 -0.04 2.12 2.41 2gaqA10 VAL 93 HG13 -0.02 0.02 0.00 -0.04 0.97 0.93 2gaqA10 VAL 93 HG23 -0.10 -0.05 0.07 -0.04 0.95 0.82 2gaqA10 PHE 94 H 0.14 0.83 0.10 -0.55 8.34 8.86 2gaqA10 PHE 94 HA -0.04 -0.04 0.29 -0.75 4.62 4.08 2gaqA10 PHE 94 HB2 0.02 0.05 0.10 -0.04 3.15 3.28 2gaqA10 PHE 94 HB3 -0.05 0.15 0.25 -0.04 3.06 3.36 2gaqA10 PHE 94 HD2 -0.05 0.03 -0.14 -0.04 7.28 7.08 2gaqA10 PHE 94 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 2gaqA10 PHE 94 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 2gaqA10 ARG 95 H -0.00 0.44 -0.47 -0.55 8.46 7.88 2gaqA10 ARG 95 HA -0.14 0.04 0.63 -0.75 4.34 4.11 2gaqA10 ARG 95 HB2 -0.08 0.17 0.15 -0.04 1.90 2.09 2gaqA10 ARG 95 HB3 -0.06 -0.04 0.06 -0.04 1.80 1.72 2gaqA10 ARG 95 HG2 0.03 0.02 -0.06 -0.04 1.67 1.62 2gaqA10 ARG 95 HG3 -0.21 -0.02 -0.00 -0.04 1.67 1.39 2gaqA10 ARG 95 HD2 -0.03 -0.03 0.07 -0.04 3.22 3.20 2gaqA10 ARG 95 HD3 0.10 0.00 -0.04 -0.04 3.22 3.25 2gaqA10 ARG 96 H -0.13 0.38 0.12 -0.55 8.46 8.27 2gaqA10 ARG 96 HA -0.12 0.02 0.44 -0.75 4.34 3.93 2gaqA10 ARG 96 HB2 -0.24 0.01 0.17 -0.04 1.90 1.79 2gaqA10 ARG 96 HB3 -0.44 0.03 0.35 -0.04 1.80 1.71 2gaqA10 ARG 96 HG2 -0.88 -0.09 0.01 -0.04 1.67 0.67 2gaqA10 ARG 96 HG3 -0.28 0.00 -0.21 -0.04 1.67 1.14 2gaqA10 ARG 96 HD2 -0.31 0.02 0.02 -0.04 3.22 2.91 2gaqA10 ARG 96 HD3 -0.55 -0.05 -0.01 -0.04 3.22 2.57 2gaqA10 ILE 97 H -0.18 0.70 0.12 -0.55 8.25 8.34 2gaqA10 ILE 97 HA -0.03 -0.02 0.36 -0.75 4.18 3.74 2gaqA10 ILE 97 HB -0.12 -0.03 -0.01 -0.04 1.89 1.68 2gaqA10 ILE 97 HG12 0.00 -0.14 -0.24 -0.04 1.49 1.07 2gaqA10 ILE 97 HG13 -0.13 0.22 -0.38 -0.04 1.21 0.88 2gaqA10 ILE 97 HG23 0.08 -0.04 0.00 -0.04 0.93 0.93 2gaqA10 ILE 97 HD13 0.02 -0.01 -0.25 -0.04 0.88 0.60 2gaqA10 SER 98 H -0.20 0.11 -0.94 -0.55 8.46 6.88 2gaqA10 SER 98 HA -0.32 -0.01 0.52 -0.75 4.49 3.92 2gaqA10 SER 98 HB2 -0.25 0.14 0.25 -0.04 3.95 4.05 2gaqA10 SER 98 HB3 -0.08 -0.24 -0.08 -0.04 3.93 3.49 2gaqA10 LYS 99 H -0.07 0.41 -0.07 -0.55 8.42 8.14 2gaqA10 LYS 99 HA -0.02 0.04 0.31 -0.75 4.32 3.89 2gaqA10 LYS 99 HB2 0.14 0.10 -0.55 -0.04 1.87 1.52 2gaqA10 LYS 99 HB3 0.06 -0.04 0.26 -0.04 1.79 2.02 2gaqA10 LYS 99 HG2 -0.04 0.05 0.06 -0.04 1.46 1.50 2gaqA10 LYS 99 HG3 -0.09 -0.07 -0.02 -0.04 1.46 1.24 2gaqA10 LYS 99 HD2 -0.07 -0.05 0.03 -0.04 1.69 1.56 2gaqA10 LYS 99 HD3 -0.05 -0.01 0.06 -0.04 1.68 1.63 2gaqA10 LYS 99 HE2 -0.02 0.06 0.01 -0.04 2.99 3.00 2gaqA10 LYS 99 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.90 2gaqA10 GLN 100 H -0.02 0.12 -0.19 -0.55 8.47 7.83 2gaqA10 GLN 100 HA 0.01 0.10 0.12 -0.75 4.36 3.84 2gaqA10 GLN 100 HB2 -0.02 0.03 0.04 -0.04 2.15 2.16 2gaqA10 GLN 100 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.02 2gaqA10 GLN 100 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 2gaqA10 GLN 100 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 2gaqA10 GLN 100 HE21 0.00 -0.02 0.01 -0.04 6.97 6.93 2gaqA10 GLN 100 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65