============================================================================= 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 -0.560 -6.182 -7.696 -99.200 -91.000 TRP6 9 1.020 -2.476 -7.336 -7.058 -99.200 -91.000 HIS 10 0.900 7.582 -9.238 -2.824 -99.200 -91.000 TRP 13 1.040 1.094 -3.097 -2.032 -99.200 -91.000 TRP6 13 1.020 0.607 -0.896 -1.416 -99.200 -91.000 HIS 14 0.900 9.167 -4.958 -1.632 -99.200 -91.000 TYR 24 0.840 1.759 11.454 6.163 -99.200 -91.000 PHE 25 1.000 10.259 10.148 6.089 -99.200 -91.000 PHE 34 1.000 -6.313 9.167 -2.147 -99.200 -91.000 HIS 41 0.900 -7.708 1.689 -2.627 -99.200 -91.000 PHE 56 1.000 -0.695 -6.294 1.168 -99.200 -91.000 TYR 60 0.840 3.058 -8.676 7.697 -99.200 -91.000 TRP 70 1.040 -8.867 1.461 7.660 -99.200 -91.000 TRP6 70 1.020 -6.933 2.042 8.830 -99.200 -91.000 TYR 74 0.840 -6.595 9.104 2.526 -99.200 -91.000 TRP 87 1.040 3.524 7.569 9.932 -99.200 -91.000 TRP6 87 1.020 5.628 7.176 8.997 -99.200 -91.000 TYR 90 0.840 -0.162 3.019 3.708 -99.200 -91.000 TYR 91 0.840 8.895 4.264 8.953 -99.200 -91.000 HIS 92 0.900 4.797 -2.834 12.382 -99.200 -91.000 PHE 94 1.000 10.030 1.577 3.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gaqA9 GLU 1 HA -0.00 -0.15 0.21 -0.75 4.29 3.59 2gaqA9 GLU 1 HB2 -0.00 0.04 0.06 -0.04 2.09 2.14 2gaqA9 GLU 1 HB3 -0.00 0.02 -0.03 -0.04 1.99 1.94 2gaqA9 GLU 1 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 2gaqA9 GLU 1 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 2gaqA9 LEU 2 H -0.01 0.03 0.05 -0.55 8.37 7.90 2gaqA9 LEU 2 HA -0.02 -0.36 0.34 -0.75 4.35 3.55 2gaqA9 LEU 2 HB2 -0.03 0.01 -0.10 -0.04 1.64 1.49 2gaqA9 LEU 2 HB3 -0.01 -0.01 -0.14 -0.04 1.64 1.44 2gaqA9 LEU 2 HG -0.01 0.30 -0.21 -0.04 1.64 1.67 2gaqA9 LEU 2 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 2gaqA9 LEU 2 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.69 2gaqA9 ILE 3 H -0.02 -0.08 -0.06 -0.55 8.25 7.55 2gaqA9 ILE 3 HA -0.02 0.30 0.87 -0.75 4.18 4.58 2gaqA9 ILE 3 HB -0.01 0.01 0.01 -0.04 1.89 1.86 2gaqA9 ILE 3 HG12 -0.01 -0.16 0.02 -0.04 1.49 1.29 2gaqA9 ILE 3 HG13 -0.01 0.08 -0.03 -0.04 1.21 1.20 2gaqA9 ILE 3 HG23 -0.01 0.10 -0.13 -0.04 0.93 0.85 2gaqA9 ILE 3 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 2gaqA9 ARG 4 H -0.02 -0.13 0.16 -0.55 8.46 7.92 2gaqA9 ARG 4 HA -0.03 0.27 0.75 -0.75 4.34 4.58 2gaqA9 ARG 4 HB2 -0.02 -0.10 0.13 -0.04 1.90 1.87 2gaqA9 ARG 4 HB3 -0.02 0.06 0.02 -0.04 1.80 1.82 2gaqA9 ARG 4 HG2 -0.02 0.21 -0.17 -0.04 1.67 1.65 2gaqA9 ARG 4 HG3 -0.01 -0.01 -0.14 -0.04 1.67 1.46 2gaqA9 ARG 4 HD2 -0.02 -0.00 0.00 -0.04 3.22 3.16 2gaqA9 ARG 4 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.19 2gaqA9 VAL 5 H -0.03 0.06 0.18 -0.55 8.24 7.91 2gaqA9 VAL 5 HA -0.05 0.16 0.44 -0.75 4.13 3.93 2gaqA9 VAL 5 HB -0.02 0.10 0.14 -0.04 2.12 2.30 2gaqA9 VAL 5 HG13 -0.02 -0.08 0.08 -0.04 0.97 0.91 2gaqA9 VAL 5 HG23 -0.03 0.00 0.03 -0.04 0.95 0.91 2gaqA9 ALA 6 H -0.04 -0.06 -0.37 -0.55 8.40 7.38 2gaqA9 ALA 6 HA -0.05 0.08 0.07 -0.75 4.34 3.69 2gaqA9 ALA 6 HB3 -0.08 0.08 -0.09 -0.04 1.41 1.28 2gaqA9 ILE 7 H -0.04 -0.15 -0.19 -0.55 8.25 7.33 2gaqA9 ILE 7 HA -0.02 -0.07 0.29 -0.75 4.18 3.63 2gaqA9 ILE 7 HB -0.01 -0.14 0.08 -0.04 1.89 1.78 2gaqA9 ILE 7 HG12 0.01 -0.06 0.03 -0.04 1.49 1.43 2gaqA9 ILE 7 HG13 0.01 0.02 0.01 -0.04 1.21 1.21 2gaqA9 ILE 7 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.83 2gaqA9 ILE 7 HD13 0.03 0.08 -0.08 -0.04 0.88 0.86 2gaqA9 LEU 8 H -0.05 -0.00 -0.11 -0.55 8.37 7.67 2gaqA9 LEU 8 HA -0.34 0.18 0.34 -0.75 4.35 3.78 2gaqA9 LEU 8 HB2 -0.01 -0.07 -0.03 -0.04 1.64 1.49 2gaqA9 LEU 8 HB3 -0.14 -0.19 0.05 -0.04 1.64 1.32 2gaqA9 LEU 8 HG -0.09 0.02 0.01 -0.04 1.64 1.53 2gaqA9 LEU 8 HD13 -0.14 0.03 -0.03 -0.04 0.93 0.75 2gaqA9 LEU 8 HD23 -0.21 0.01 -0.10 -0.04 0.89 0.56 2gaqA9 TRP 9 H -0.13 0.07 0.13 -0.55 7.97 7.49 2gaqA9 TRP 9 HA -0.04 0.19 0.48 -0.75 4.62 4.50 2gaqA9 TRP 9 HB2 0.21 -0.02 0.14 -0.04 3.23 3.53 2gaqA9 TRP 9 HB3 0.03 0.03 0.06 -0.04 3.23 3.31 2gaqA9 TRP 9 HD1 -0.08 0.03 -0.18 -0.04 7.22 6.95 2gaqA9 TRP 9 HE1 -0.06 0.04 -0.05 -0.04 10.20 10.10 2gaqA9 TRP 9 HE3 0.17 -0.01 0.09 -0.04 7.59 7.79 2gaqA9 TRP 9 HZ2 -0.03 -0.03 0.03 -0.04 7.44 7.37 2gaqA9 TRP 9 HZ3 0.04 0.17 0.11 -0.04 7.13 7.41 2gaqA9 TRP 9 HH2 -0.00 -0.10 0.06 -0.04 7.19 7.10 2gaqA9 HIS 10 H 0.32 0.06 0.07 -0.55 8.41 8.31 2gaqA9 HIS 10 HA 0.17 0.04 0.20 -0.75 4.63 4.28 2gaqA9 HIS 10 HB2 0.16 -0.03 0.14 -0.04 3.26 3.49 2gaqA9 HIS 10 HB3 0.07 -0.06 0.17 -0.04 3.20 3.34 2gaqA9 HIS 10 HD2 0.15 -0.01 0.06 -0.04 6.97 7.14 2gaqA9 HIS 10 HE1 0.08 -0.00 -0.03 -0.04 7.75 7.76 2gaqA9 GLU 11 H 0.12 -0.00 -0.69 -0.55 8.60 7.48 2gaqA9 GLU 11 HA -0.22 0.11 0.27 -0.75 4.29 3.71 2gaqA9 GLU 11 HB2 0.03 0.17 -0.03 -0.04 2.09 2.22 2gaqA9 GLU 11 HB3 0.02 0.04 0.00 -0.04 1.99 2.01 2gaqA9 GLU 11 HG2 0.18 -0.15 -0.10 -0.04 2.34 2.23 2gaqA9 GLU 11 HG3 0.05 -0.09 -0.02 -0.04 2.34 2.25 2gaqA9 MET 12 H 0.04 0.25 -0.10 -0.55 8.47 8.11 2gaqA9 MET 12 HA -0.01 0.03 0.39 -0.75 4.52 4.18 2gaqA9 MET 12 HB2 -0.07 -0.03 0.07 -0.04 2.15 2.08 2gaqA9 MET 12 HB3 0.01 0.05 0.10 -0.04 2.03 2.14 2gaqA9 MET 12 HG2 0.10 0.04 0.23 -0.04 2.63 2.96 2gaqA9 MET 12 HG3 -0.24 -0.01 -0.03 -0.04 2.56 2.23 2gaqA9 MET 12 HE3 0.17 0.03 -0.04 -0.04 2.10 2.22 2gaqA9 TRP 13 H 0.12 0.89 -0.05 -0.55 7.97 8.38 2gaqA9 TRP 13 HA -0.07 -0.02 0.03 -0.75 4.62 3.80 2gaqA9 TRP 13 HB2 0.00 0.09 -0.27 -0.04 3.23 3.01 2gaqA9 TRP 13 HB3 -0.09 0.03 -0.08 -0.04 3.23 3.04 2gaqA9 TRP 13 HD1 0.30 -0.13 -0.18 -0.04 7.22 7.17 2gaqA9 TRP 13 HE1 0.09 0.05 -0.08 -0.04 10.20 10.22 2gaqA9 TRP 13 HE3 -0.12 -0.09 -0.09 -0.04 7.59 7.24 2gaqA9 TRP 13 HZ2 -0.11 0.09 -0.17 -0.04 7.44 7.21 2gaqA9 TRP 13 HZ3 -0.28 0.03 -0.23 -0.04 7.13 6.61 2gaqA9 TRP 13 HH2 -0.19 0.06 -0.16 -0.04 7.19 6.85 2gaqA9 HIS 14 H -0.12 0.42 -0.32 -0.55 8.41 7.84 2gaqA9 HIS 14 HA -0.14 0.01 0.28 -0.75 4.63 4.03 2gaqA9 HIS 14 HB2 -0.07 0.12 0.21 -0.04 3.26 3.48 2gaqA9 HIS 14 HB3 -0.17 -0.02 0.11 -0.04 3.20 3.07 2gaqA9 HIS 14 HD2 -0.16 -0.21 -0.19 -0.04 6.97 6.36 2gaqA9 HIS 14 HE1 -0.53 -0.07 0.07 -0.04 7.75 7.17 2gaqA9 GLU 15 H 0.10 0.29 0.10 -0.55 8.60 8.55 2gaqA9 GLU 15 HA 0.10 -0.00 0.45 -0.75 4.29 4.08 2gaqA9 GLU 15 HB2 0.04 0.09 0.17 -0.04 2.09 2.35 2gaqA9 GLU 15 HB3 0.04 -0.04 0.06 -0.04 1.99 2.01 2gaqA9 GLU 15 HG2 0.05 -0.02 0.06 -0.04 2.34 2.39 2gaqA9 GLU 15 HG3 0.05 0.06 0.12 -0.04 2.34 2.53 2gaqA9 GLY 16 H 0.05 1.02 -0.03 -0.55 8.43 8.91 2gaqA9 GLY 16 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.76 2gaqA9 GLY 16 HA3 -0.10 0.01 0.04 -0.51 4.01 3.45 2gaqA9 LEU 17 H 0.27 0.78 -0.31 -0.55 8.37 8.57 2gaqA9 LEU 17 HA 0.17 -0.04 0.56 -0.75 4.35 4.28 2gaqA9 LEU 17 HB2 0.23 0.36 0.20 -0.04 1.64 2.38 2gaqA9 LEU 17 HB3 0.30 -0.06 0.05 -0.04 1.64 1.89 2gaqA9 LEU 17 HG 0.18 -0.02 -0.05 -0.04 1.64 1.70 2gaqA9 LEU 17 HD13 -0.18 0.01 -0.04 -0.04 0.93 0.68 2gaqA9 LEU 17 HD23 -0.39 -0.03 0.02 -0.04 0.89 0.46 2gaqA9 GLU 18 H 0.21 0.37 -0.07 -0.55 8.60 8.56 2gaqA9 GLU 18 HA 0.21 -0.03 0.26 -0.75 4.29 3.98 2gaqA9 GLU 18 HB2 0.41 0.09 0.15 -0.04 2.09 2.71 2gaqA9 GLU 18 HB3 0.16 0.05 0.25 -0.04 1.99 2.41 2gaqA9 GLU 18 HG2 0.09 -0.02 -0.01 -0.04 2.34 2.36 2gaqA9 GLU 18 HG3 0.08 -0.05 0.06 -0.04 2.34 2.38 2gaqA9 GLU 19 H 0.09 1.02 0.13 -0.55 8.60 9.30 2gaqA9 GLU 19 HA 0.06 -0.01 0.21 -0.75 4.29 3.79 2gaqA9 GLU 19 HB2 0.04 -0.00 0.05 -0.04 2.09 2.13 2gaqA9 GLU 19 HB3 0.02 0.03 0.00 -0.04 1.99 2.00 2gaqA9 GLU 19 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 2gaqA9 GLU 19 HG3 0.02 -0.02 0.10 -0.04 2.34 2.40 2gaqA9 ALA 20 H 0.10 0.20 -1.04 -0.55 8.40 7.11 2gaqA9 ALA 20 HA 0.08 0.03 0.91 -0.75 4.34 4.60 2gaqA9 ALA 20 HB3 0.02 0.01 0.11 -0.04 1.41 1.52 2gaqA9 SER 21 H 0.13 0.92 0.27 -0.55 8.46 9.24 2gaqA9 SER 21 HA 0.36 -0.03 0.25 -0.75 4.49 4.32 2gaqA9 SER 21 HB2 0.23 0.07 0.04 -0.04 3.95 4.24 2gaqA9 SER 21 HB3 0.48 -0.05 0.06 -0.04 3.93 4.37 2gaqA9 ARG 22 H 0.13 0.70 -0.06 -0.55 8.46 8.68 2gaqA9 ARG 22 HA 0.16 -0.01 0.49 -0.75 4.34 4.23 2gaqA9 ARG 22 HB2 0.02 -0.00 0.08 -0.04 1.90 1.96 2gaqA9 ARG 22 HB3 0.07 0.04 -0.00 -0.04 1.80 1.88 2gaqA9 ARG 22 HG2 0.09 -0.04 -0.31 -0.04 1.67 1.37 2gaqA9 ARG 22 HG3 0.06 -0.02 -0.03 -0.04 1.67 1.64 2gaqA9 ARG 22 HD2 0.04 0.02 -0.11 -0.04 3.22 3.13 2gaqA9 ARG 22 HD3 0.05 0.00 -0.13 -0.04 3.22 3.10 2gaqA9 LEU 23 H 0.11 0.25 -0.22 -0.55 8.37 7.97 2gaqA9 LEU 23 HA 0.08 0.02 0.38 -0.75 4.35 4.08 2gaqA9 LEU 23 HB2 0.11 0.15 0.16 -0.04 1.64 2.01 2gaqA9 LEU 23 HB3 0.11 0.20 0.17 -0.04 1.64 2.08 2gaqA9 LEU 23 HG 0.06 -0.03 0.07 -0.04 1.64 1.70 2gaqA9 LEU 23 HD13 0.06 0.05 0.01 -0.04 0.93 1.01 2gaqA9 LEU 23 HD23 0.06 -0.05 0.03 -0.04 0.89 0.89 2gaqA9 TYR 24 H 0.23 0.28 -0.73 -0.55 8.29 7.52 2gaqA9 TYR 24 HA 0.01 -0.02 0.61 -0.75 4.56 4.40 2gaqA9 TYR 24 HB2 0.10 -0.06 -0.14 -0.04 3.06 2.92 2gaqA9 TYR 24 HB3 0.12 0.14 0.00 -0.04 2.98 3.20 2gaqA9 TYR 24 HD2 0.04 0.01 -0.06 -0.04 7.15 7.10 2gaqA9 TYR 24 HE2 -0.27 -0.01 -0.06 -0.04 6.85 6.46 2gaqA9 PHE 25 H 0.16 0.34 0.18 -0.55 8.34 8.46 2gaqA9 PHE 25 HA -0.60 -0.01 0.31 -0.75 4.62 3.57 2gaqA9 PHE 25 HB2 -0.06 0.13 0.09 -0.04 3.15 3.26 2gaqA9 PHE 25 HB3 -0.09 -0.01 0.28 -0.04 3.06 3.20 2gaqA9 PHE 25 HD2 -0.23 -0.00 -0.05 -0.04 7.28 6.95 2gaqA9 PHE 25 HE2 -0.08 -0.01 -0.03 -0.04 7.38 7.22 2gaqA9 PHE 25 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.22 2gaqA9 GLY 26 H 0.01 0.36 -0.07 -0.55 8.43 8.18 2gaqA9 GLY 26 HA2 -0.28 0.09 0.42 -0.51 4.01 3.73 2gaqA9 GLY 26 HA3 -0.19 0.02 0.37 -0.51 4.01 3.70 2gaqA9 GLU 27 H -0.07 0.15 -0.23 -0.55 8.60 7.91 2gaqA9 GLU 27 HA -0.01 0.17 0.76 -0.75 4.29 4.46 2gaqA9 GLU 27 HB2 0.04 0.00 0.04 -0.04 2.09 2.14 2gaqA9 GLU 27 HB3 0.03 -0.02 0.13 -0.04 1.99 2.09 2gaqA9 GLU 27 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 2gaqA9 GLU 27 HG3 0.01 0.06 0.11 -0.04 2.34 2.48 2gaqA9 ARG 28 H -0.10 0.11 -0.04 -0.55 8.46 7.88 2gaqA9 ARG 28 HA -0.03 0.01 0.31 -0.75 4.34 3.88 2gaqA9 ARG 28 HB2 -0.03 0.11 -0.18 -0.04 1.90 1.75 2gaqA9 ARG 28 HB3 -0.03 -0.03 0.20 -0.04 1.80 1.90 2gaqA9 ARG 28 HG2 -0.08 -0.01 0.03 -0.04 1.67 1.57 2gaqA9 ARG 28 HG3 -0.13 -0.00 -0.03 -0.04 1.67 1.47 2gaqA9 ARG 28 HD2 -0.07 0.03 -0.20 -0.04 3.22 2.93 2gaqA9 ARG 28 HD3 -0.05 -0.00 -0.06 -0.04 3.22 3.06 2gaqA9 ASN 29 H 0.05 0.64 -0.36 -0.55 8.53 8.31 2gaqA9 ASN 29 HA 0.05 0.09 0.86 -0.75 4.76 5.01 2gaqA9 ASN 29 HB2 0.03 0.28 -0.05 -0.04 2.88 3.11 2gaqA9 ASN 29 HB3 0.06 -0.04 0.19 -0.04 2.79 2.96 2gaqA9 ASN 29 HD21 0.03 0.08 0.04 -0.04 7.03 7.14 2gaqA9 ASN 29 HD22 0.04 -0.00 0.01 -0.04 7.74 7.75 2gaqA9 VAL 30 H 0.08 0.29 -0.04 -0.55 8.24 8.02 2gaqA9 VAL 30 HA 0.17 0.09 0.29 -0.75 4.13 3.93 2gaqA9 VAL 30 HB 0.06 0.04 0.11 -0.04 2.12 2.29 2gaqA9 VAL 30 HG13 0.09 0.02 -0.06 -0.04 0.97 0.98 2gaqA9 VAL 30 HG23 0.21 0.01 -0.08 -0.04 0.95 1.05 2gaqA9 LYS 31 H 0.06 0.10 -0.02 -0.55 8.42 8.02 2gaqA9 LYS 31 HA 0.12 0.10 0.23 -0.75 4.32 4.02 2gaqA9 LYS 31 HB2 0.04 0.05 0.10 -0.04 1.87 2.02 2gaqA9 LYS 31 HB3 0.05 -0.03 0.11 -0.04 1.79 1.89 2gaqA9 LYS 31 HG2 0.05 0.03 0.00 -0.04 1.46 1.50 2gaqA9 LYS 31 HG3 0.07 0.01 -0.14 -0.04 1.46 1.36 2gaqA9 LYS 31 HD2 0.10 0.00 -0.02 -0.04 1.69 1.74 2gaqA9 LYS 31 HD3 0.14 -0.01 0.09 -0.04 1.68 1.85 2gaqA9 LYS 31 HE2 0.05 0.00 0.01 -0.04 2.99 3.01 2gaqA9 LYS 31 HE3 0.07 0.01 -0.01 -0.04 2.99 3.02 2gaqA9 GLY 32 H 0.09 0.04 -0.57 -0.55 8.43 7.45 2gaqA9 GLY 32 HA2 0.07 0.07 0.36 -0.51 4.01 4.01 2gaqA9 GLY 32 HA3 0.07 0.08 0.27 -0.51 4.01 3.93 2gaqA9 MET 33 H 0.12 0.47 0.08 -0.55 8.47 8.59 2gaqA9 MET 33 HA 0.08 0.10 0.57 -0.75 4.52 4.52 2gaqA9 MET 33 HB2 0.13 -0.18 0.19 -0.04 2.15 2.24 2gaqA9 MET 33 HB3 0.16 0.05 0.16 -0.04 2.03 2.35 2gaqA9 MET 33 HG2 0.19 0.12 0.15 -0.04 2.63 3.04 2gaqA9 MET 33 HG3 0.19 0.00 -0.25 -0.04 2.56 2.47 2gaqA9 MET 33 HE3 0.15 -0.04 -0.26 -0.04 2.10 1.91 2gaqA9 PHE 34 H 0.26 0.48 -0.51 -0.55 8.34 8.01 2gaqA9 PHE 34 HA -0.03 -0.01 0.12 -0.75 4.62 3.94 2gaqA9 PHE 34 HB2 0.09 0.14 -0.04 -0.04 3.15 3.30 2gaqA9 PHE 34 HB3 0.05 0.13 0.03 -0.04 3.06 3.23 2gaqA9 PHE 34 HD2 -0.05 -0.02 -0.08 -0.04 7.28 7.09 2gaqA9 PHE 34 HE2 -0.32 -0.01 -0.06 -0.04 7.38 6.95 2gaqA9 PHE 34 HZ 0.16 -0.01 -0.13 -0.04 7.32 7.29 2gaqA9 GLU 35 H 0.09 0.57 -0.39 -0.55 8.60 8.32 2gaqA9 GLU 35 HA -0.04 0.01 0.30 -0.75 4.29 3.81 2gaqA9 GLU 35 HB2 0.04 0.03 0.16 -0.04 2.09 2.29 2gaqA9 GLU 35 HB3 0.02 0.07 0.16 -0.04 1.99 2.19 2gaqA9 GLU 35 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 2gaqA9 GLU 35 HG3 -0.02 -0.04 -0.11 -0.04 2.34 2.13 2gaqA9 VAL 36 H -0.01 0.30 0.03 -0.55 8.24 8.00 2gaqA9 VAL 36 HA -0.09 0.04 0.65 -0.75 4.13 3.97 2gaqA9 VAL 36 HB -0.03 0.00 0.09 -0.04 2.12 2.15 2gaqA9 VAL 36 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.84 2gaqA9 VAL 36 HG23 -0.08 -0.03 0.03 -0.04 0.95 0.83 2gaqA9 LEU 37 H -0.08 0.67 -0.07 -0.55 8.37 8.34 2gaqA9 LEU 37 HA -0.21 -0.04 0.22 -0.75 4.35 3.57 2gaqA9 LEU 37 HB2 -0.04 0.14 0.02 -0.04 1.64 1.72 2gaqA9 LEU 37 HB3 -0.08 0.00 -0.07 -0.04 1.64 1.45 2gaqA9 LEU 37 HG 0.04 -0.05 -0.02 -0.04 1.64 1.58 2gaqA9 LEU 37 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.74 2gaqA9 LEU 37 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.67 2gaqA9 GLU 38 H -0.21 0.18 -0.72 -0.55 8.60 7.30 2gaqA9 GLU 38 HA -0.37 0.06 0.63 -0.75 4.29 3.86 2gaqA9 GLU 38 HB2 -0.21 0.14 0.28 -0.04 2.09 2.25 2gaqA9 GLU 38 HB3 -0.17 -0.08 0.09 -0.04 1.99 1.79 2gaqA9 GLU 38 HG2 -0.86 -0.04 0.03 -0.04 2.34 1.43 2gaqA9 GLU 38 HG3 -0.31 -0.04 -0.07 -0.04 2.34 1.88 2gaqA9 PRO 39 HA -0.15 0.07 0.33 -0.51 4.44 4.18 2gaqA9 PRO 39 HB2 -0.14 0.01 0.10 -0.04 2.28 2.21 2gaqA9 PRO 39 HB3 -0.10 0.04 0.11 -0.04 2.02 2.03 2gaqA9 PRO 39 HG2 -0.16 0.01 0.18 -0.04 2.03 2.02 2gaqA9 PRO 39 HG3 -0.10 0.06 0.15 -0.04 2.03 2.10 2gaqA9 PRO 39 HD2 -0.17 0.16 -0.04 -0.04 3.68 3.58 2gaqA9 PRO 39 HD3 -0.13 0.23 0.27 -0.04 3.65 3.98 2gaqA9 LEU 40 H -0.27 0.45 -0.05 -0.55 8.37 7.95 2gaqA9 LEU 40 HA -0.54 -0.03 0.12 -0.75 4.35 3.15 2gaqA9 LEU 40 HB2 -0.57 -0.09 0.03 -0.04 1.64 0.97 2gaqA9 LEU 40 HB3 -0.38 0.53 0.22 -0.04 1.64 1.96 2gaqA9 LEU 40 HG -0.73 0.02 -0.24 -0.04 1.64 0.65 2gaqA9 LEU 40 HD13 -2.58 -0.04 -0.16 -0.04 0.93 -1.89 2gaqA9 LEU 40 HD23 -0.49 0.00 -0.35 -0.04 0.89 0.01 2gaqA9 HIS 41 H -0.19 0.19 -0.86 -0.55 8.41 7.01 2gaqA9 HIS 41 HA -0.03 -0.03 0.35 -0.75 4.63 4.17 2gaqA9 HIS 41 HB2 -0.06 -0.04 0.09 -0.04 3.26 3.21 2gaqA9 HIS 41 HB3 -0.19 0.29 0.10 -0.04 3.20 3.35 2gaqA9 HIS 41 HD2 0.03 -0.11 -0.07 -0.04 6.97 6.77 2gaqA9 HIS 41 HE1 -0.01 -0.06 -0.03 -0.04 7.75 7.60 2gaqA9 ALA 42 H -0.31 0.42 -0.00 -0.55 8.40 7.96 2gaqA9 ALA 42 HA -0.46 0.02 0.36 -0.75 4.34 3.51 2gaqA9 ALA 42 HB3 -0.19 0.02 0.11 -0.04 1.41 1.31 2gaqA9 MET 43 H -0.36 0.92 0.01 -0.55 8.47 8.49 2gaqA9 MET 43 HA -0.33 -0.01 0.36 -0.75 4.52 3.79 2gaqA9 MET 43 HB2 -0.57 0.05 -0.09 -0.04 2.15 1.50 2gaqA9 MET 43 HB3 -0.95 -0.05 -0.02 -0.04 2.03 0.97 2gaqA9 MET 43 HG2 -0.17 -0.02 0.00 -0.04 2.63 2.41 2gaqA9 MET 43 HG3 -0.23 -0.04 -0.16 -0.04 2.56 2.09 2gaqA9 MET 43 HE3 -0.03 -0.00 -0.03 -0.04 2.10 1.99 2gaqA9 MET 44 H -0.56 0.41 -0.52 -0.55 8.47 7.25 2gaqA9 MET 44 HA -1.06 -0.05 0.24 -0.75 4.52 2.90 2gaqA9 MET 44 HB2 0.02 -0.06 0.09 -0.04 2.15 2.17 2gaqA9 MET 44 HB3 -0.05 0.34 0.17 -0.04 2.03 2.45 2gaqA9 MET 44 HG2 0.67 -0.13 -0.03 -0.04 2.63 3.10 2gaqA9 MET 44 HG3 0.19 0.04 -0.09 -0.04 2.56 2.66 2gaqA9 MET 44 HE3 0.02 -0.01 0.05 -0.04 2.10 2.12 2gaqA9 GLU 45 H -0.28 0.45 -0.34 -0.55 8.60 7.89 2gaqA9 GLU 45 HA -0.01 0.07 0.53 -0.75 4.29 4.12 2gaqA9 GLU 45 HB2 -0.12 -0.02 0.05 -0.04 2.09 1.95 2gaqA9 GLU 45 HB3 -0.12 0.05 0.12 -0.04 1.99 1.99 2gaqA9 GLU 45 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.28 2gaqA9 GLU 45 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 2gaqA9 ARG 46 H -0.14 0.54 0.12 -0.55 8.46 8.43 2gaqA9 ARG 46 HA 0.00 -0.01 0.35 -0.75 4.34 3.92 2gaqA9 ARG 46 HB2 -0.05 0.07 0.11 -0.04 1.90 1.99 2gaqA9 ARG 46 HB3 0.06 -0.03 -0.08 -0.04 1.80 1.72 2gaqA9 ARG 46 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.62 2gaqA9 ARG 46 HG3 -0.04 -0.01 0.01 -0.04 1.67 1.58 2gaqA9 ARG 46 HD2 -0.12 -0.00 -0.32 -0.04 3.22 2.74 2gaqA9 ARG 46 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.07 2gaqA9 GLY 47 H 0.22 0.13 -0.48 -0.55 8.43 7.75 2gaqA9 GLY 47 HA2 0.45 -0.07 0.22 -0.51 4.01 4.10 2gaqA9 GLY 47 HA3 0.16 0.05 0.26 -0.51 4.01 3.97 2gaqA9 PRO 48 HA 0.06 0.15 0.51 -0.51 4.44 4.65 2gaqA9 PRO 48 HB2 0.07 -0.01 -0.06 -0.04 2.28 2.25 2gaqA9 PRO 48 HB3 0.08 0.05 0.01 -0.04 2.02 2.12 2gaqA9 PRO 48 HG2 0.24 -0.06 0.04 -0.04 2.03 2.21 2gaqA9 PRO 48 HG3 0.22 0.01 0.00 -0.04 2.03 2.22 2gaqA9 PRO 48 HD2 0.74 0.01 0.10 -0.04 3.68 4.48 2gaqA9 PRO 48 HD3 0.30 0.01 -0.24 -0.04 3.65 3.67 2gaqA9 GLN 49 H 0.00 0.00 -0.06 -0.55 8.47 7.87 2gaqA9 GLN 49 HA -0.08 0.07 0.44 -0.75 4.36 4.03 2gaqA9 GLN 49 HB2 -0.43 0.01 0.05 -0.04 2.15 1.74 2gaqA9 GLN 49 HB3 -0.36 -0.17 -0.07 -0.04 2.02 1.38 2gaqA9 GLN 49 HG2 -0.24 -0.08 0.03 -0.04 2.40 2.08 2gaqA9 GLN 49 HG3 -0.14 0.06 0.06 -0.04 2.39 2.33 2gaqA9 GLN 49 HE21 -0.06 -0.03 -0.01 -0.04 6.97 6.84 2gaqA9 GLN 49 HE22 -0.04 0.03 0.03 -0.04 7.69 7.66 2gaqA9 THR 50 H -0.13 0.02 0.03 -0.55 8.28 7.65 2gaqA9 THR 50 HA -0.06 0.17 0.35 -0.75 4.39 4.09 2gaqA9 THR 50 HB -0.07 0.10 0.09 -0.04 4.32 4.40 2gaqA9 THR 50 HG23 -0.11 -0.05 0.08 -0.04 1.22 1.10 2gaqA9 LEU 51 H -0.10 0.07 -0.00 -0.55 8.37 7.79 2gaqA9 LEU 51 HA -0.08 0.16 0.48 -0.75 4.35 4.15 2gaqA9 LEU 51 HB2 -0.05 -0.02 -0.33 -0.04 1.64 1.20 2gaqA9 LEU 51 HB3 -0.05 -0.02 0.11 -0.04 1.64 1.64 2gaqA9 LEU 51 HG -0.03 0.05 0.11 -0.04 1.64 1.74 2gaqA9 LEU 51 HD13 -0.02 0.07 -0.06 -0.04 0.93 0.88 2gaqA9 LEU 51 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.81 2gaqA9 LYS 52 H -0.17 0.11 0.07 -0.55 8.42 7.88 2gaqA9 LYS 52 HA -0.10 0.25 0.76 -0.75 4.32 4.48 2gaqA9 LYS 52 HB2 -0.16 0.02 0.08 -0.04 1.87 1.77 2gaqA9 LYS 52 HB3 -0.12 0.02 0.14 -0.04 1.79 1.79 2gaqA9 LYS 52 HG2 -0.09 0.12 -0.06 -0.04 1.46 1.39 2gaqA9 LYS 52 HG3 -0.10 -0.18 -0.12 -0.04 1.46 1.02 2gaqA9 LYS 52 HD2 -0.10 0.05 0.02 -0.04 1.69 1.61 2gaqA9 LYS 52 HD3 -0.09 0.01 0.02 -0.04 1.68 1.58 2gaqA9 LYS 52 HE2 -0.06 0.03 -0.03 -0.04 2.99 2.89 2gaqA9 LYS 52 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.85 2gaqA9 GLU 53 H -0.22 0.18 -0.12 -0.55 8.60 7.90 2gaqA9 GLU 53 HA 0.01 0.04 0.80 -0.75 4.29 4.39 2gaqA9 GLU 53 HB2 -0.97 0.22 0.21 -0.04 2.09 1.51 2gaqA9 GLU 53 HB3 -0.23 -0.23 0.21 -0.04 1.99 1.70 2gaqA9 GLU 53 HG2 -1.45 0.17 0.05 -0.04 2.34 1.08 2gaqA9 GLU 53 HG3 -0.48 -0.05 -0.06 -0.04 2.34 1.72 2gaqA9 THR 54 H -0.01 0.28 -0.49 -0.55 8.28 7.50 2gaqA9 THR 54 HA -0.26 -0.01 0.37 -0.75 4.39 3.74 2gaqA9 THR 54 HB -0.04 -0.01 -0.26 -0.04 4.32 3.97 2gaqA9 THR 54 HG23 -0.11 0.00 -0.05 -0.04 1.22 1.02 2gaqA9 SER 55 H 0.03 0.10 0.06 -0.55 8.46 8.11 2gaqA9 SER 55 HA -0.07 0.27 0.76 -0.75 4.49 4.69 2gaqA9 SER 55 HB2 0.09 -0.00 0.15 -0.04 3.95 4.14 2gaqA9 SER 55 HB3 0.18 0.00 0.12 -0.04 3.93 4.18 2gaqA9 PHE 56 H 0.14 0.06 0.05 -0.55 8.34 8.04 2gaqA9 PHE 56 HA 0.07 0.04 0.38 -0.75 4.62 4.35 2gaqA9 PHE 56 HB2 0.14 0.02 0.07 -0.04 3.15 3.34 2gaqA9 PHE 56 HB3 0.15 0.05 0.09 -0.04 3.06 3.32 2gaqA9 PHE 56 HD2 0.03 -0.04 -0.09 -0.04 7.28 7.14 2gaqA9 PHE 56 HE2 0.22 0.06 -0.13 -0.04 7.38 7.49 2gaqA9 PHE 56 HZ 0.40 0.15 -0.06 -0.04 7.32 7.77 2gaqA9 ASN 57 H -1.47 0.04 -0.17 -0.55 8.53 6.38 2gaqA9 ASN 57 HA -0.13 0.06 -0.02 -0.75 4.76 3.91 2gaqA9 ASN 57 HB2 -0.51 -0.02 0.03 -0.04 2.88 2.35 2gaqA9 ASN 57 HB3 -0.45 -0.05 0.01 -0.04 2.79 2.26 2gaqA9 ASN 57 HD21 -0.08 -0.01 -0.02 -0.04 7.03 6.88 2gaqA9 ASN 57 HD22 -0.03 0.05 -0.03 -0.04 7.74 7.69 2gaqA9 GLN 58 H -0.22 -0.05 -1.19 -0.55 8.47 6.45 2gaqA9 GLN 58 HA -0.09 0.10 0.36 -0.75 4.36 3.97 2gaqA9 GLN 58 HB2 -0.12 0.19 0.02 -0.04 2.15 2.20 2gaqA9 GLN 58 HB3 -0.14 0.05 0.06 -0.04 2.02 1.95 2gaqA9 GLN 58 HG2 -0.08 -0.01 -0.00 -0.04 2.40 2.27 2gaqA9 GLN 58 HG3 -0.09 -0.02 -0.20 -0.04 2.39 2.04 2gaqA9 GLN 58 HE21 -0.05 0.01 0.05 -0.04 6.97 6.93 2gaqA9 GLN 58 HE22 -0.04 -0.00 0.03 -0.04 7.69 7.64 2gaqA9 ALA 59 H -0.21 0.28 0.03 -0.55 8.40 7.95 2gaqA9 ALA 59 HA -0.09 0.17 0.75 -0.75 4.34 4.42 2gaqA9 ALA 59 HB3 -0.34 -0.00 0.11 -0.04 1.41 1.14 2gaqA9 TYR 60 H -0.37 0.10 0.17 -0.55 8.29 7.64 2gaqA9 TYR 60 HA 0.04 0.04 0.40 -0.75 4.56 4.29 2gaqA9 TYR 60 HB2 0.16 -0.12 0.23 -0.04 3.06 3.30 2gaqA9 TYR 60 HB3 0.07 -0.11 0.19 -0.04 2.98 3.09 2gaqA9 TYR 60 HD2 0.10 -0.04 -0.03 -0.04 7.15 7.13 2gaqA9 TYR 60 HE2 0.05 0.05 -0.12 -0.04 6.85 6.79 2gaqA9 GLY 61 H 0.05 0.60 -0.82 -0.55 8.43 7.72 2gaqA9 GLY 61 HA2 0.05 0.02 0.26 -0.51 4.01 3.83 2gaqA9 GLY 61 HA3 0.04 0.16 0.23 -0.51 4.01 3.93 2gaqA9 ARG 62 H 0.08 0.12 -0.29 -0.55 8.46 7.83 2gaqA9 ARG 62 HA 0.07 0.12 0.34 -0.75 4.34 4.11 2gaqA9 ARG 62 HB2 0.06 -0.01 0.02 -0.04 1.90 1.93 2gaqA9 ARG 62 HB3 0.05 0.01 0.03 -0.04 1.80 1.85 2gaqA9 ARG 62 HG2 0.07 0.02 0.00 -0.04 1.67 1.72 2gaqA9 ARG 62 HG3 0.07 0.01 -0.10 -0.04 1.67 1.61 2gaqA9 ARG 62 HD2 0.05 0.00 0.01 -0.04 3.22 3.25 2gaqA9 ARG 62 HD3 0.04 0.01 -0.00 -0.04 3.22 3.23 2gaqA9 ASP 63 H 0.08 0.41 -0.63 -0.55 8.40 7.71 2gaqA9 ASP 63 HA -0.11 0.18 0.62 -0.75 4.63 4.57 2gaqA9 ASP 63 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 2gaqA9 ASP 63 HB3 0.09 0.03 0.20 -0.04 2.70 2.97 2gaqA9 LEU 64 H -0.17 0.16 0.04 -0.55 8.37 7.85 2gaqA9 LEU 64 HA -0.25 0.06 0.31 -0.75 4.35 3.71 2gaqA9 LEU 64 HB2 -0.57 0.01 0.07 -0.04 1.64 1.11 2gaqA9 LEU 64 HB3 -0.88 -0.04 -0.03 -0.04 1.64 0.65 2gaqA9 LEU 64 HG -0.50 0.04 -0.05 -0.04 1.64 1.09 2gaqA9 LEU 64 HD13 -2.79 0.00 -0.08 -0.04 0.93 -1.98 2gaqA9 LEU 64 HD23 -0.28 0.01 -0.17 -0.04 0.89 0.41 2gaqA9 MET 65 H 0.31 0.09 -0.38 -0.55 8.47 7.94 2gaqA9 MET 65 HA 0.20 0.03 0.28 -0.75 4.52 4.27 2gaqA9 MET 65 HB2 0.15 -0.16 -0.09 -0.04 2.15 2.01 2gaqA9 MET 65 HB3 0.08 0.29 0.08 -0.04 2.03 2.43 2gaqA9 MET 65 HG2 0.03 0.06 0.06 -0.04 2.63 2.74 2gaqA9 MET 65 HG3 0.04 0.06 -0.04 -0.04 2.56 2.57 2gaqA9 MET 65 HE3 0.04 0.01 -0.00 -0.04 2.10 2.11 2gaqA9 GLU 66 H -0.13 0.43 -0.27 -0.55 8.60 8.09 2gaqA9 GLU 66 HA -0.28 -0.02 0.35 -0.75 4.29 3.59 2gaqA9 GLU 66 HB2 -0.05 0.10 0.10 -0.04 2.09 2.20 2gaqA9 GLU 66 HB3 -0.09 -0.02 0.01 -0.04 1.99 1.85 2gaqA9 GLU 66 HG2 0.37 -0.03 0.00 -0.04 2.34 2.65 2gaqA9 GLU 66 HG3 0.25 -0.07 0.02 -0.04 2.34 2.49 2gaqA9 ALA 67 H -0.56 0.51 -0.13 -0.55 8.40 7.68 2gaqA9 ALA 67 HA -1.37 -0.00 0.22 -0.75 4.34 2.43 2gaqA9 ALA 67 HB3 -0.75 -0.04 0.02 -0.04 1.41 0.60 2gaqA9 GLN 68 H -0.28 0.59 -0.36 -0.55 8.47 7.87 2gaqA9 GLN 68 HA -0.01 0.08 0.65 -0.75 4.36 4.33 2gaqA9 GLN 68 HB2 0.37 -0.03 0.02 -0.04 2.15 2.47 2gaqA9 GLN 68 HB3 0.19 -0.06 -0.06 -0.04 2.02 2.05 2gaqA9 GLN 68 HG2 0.08 0.32 0.07 -0.04 2.40 2.82 2gaqA9 GLN 68 HG3 0.23 -0.04 -0.25 -0.04 2.39 2.29 2gaqA9 GLN 68 HE21 0.28 -0.04 0.04 -0.04 6.97 7.21 2gaqA9 GLN 68 HE22 0.34 -0.04 0.02 -0.04 7.69 7.97 2gaqA9 GLU 69 H -0.16 0.62 0.19 -0.55 8.60 8.70 2gaqA9 GLU 69 HA 0.11 -0.01 0.44 -0.75 4.29 4.08 2gaqA9 GLU 69 HB2 0.01 0.20 0.13 -0.04 2.09 2.38 2gaqA9 GLU 69 HB3 -0.05 -0.01 0.17 -0.04 1.99 2.06 2gaqA9 GLU 69 HG2 0.19 -0.05 0.01 -0.04 2.34 2.45 2gaqA9 GLU 69 HG3 0.12 -0.05 0.16 -0.04 2.34 2.52 2gaqA9 TRP 70 H -0.22 0.36 -0.67 -0.55 7.97 6.90 2gaqA9 TRP 70 HA 0.07 0.03 0.35 -0.75 4.62 4.32 2gaqA9 TRP 70 HB2 0.07 0.13 0.01 -0.04 3.23 3.40 2gaqA9 TRP 70 HB3 0.08 -0.14 0.12 -0.04 3.23 3.25 2gaqA9 TRP 70 HD1 0.05 -0.07 -0.24 -0.04 7.22 6.92 2gaqA9 TRP 70 HE1 0.02 -0.04 -0.03 -0.04 10.20 10.12 2gaqA9 TRP 70 HE3 0.02 0.01 0.05 -0.04 7.59 7.63 2gaqA9 TRP 70 HZ2 -0.02 0.02 -0.08 -0.04 7.44 7.32 2gaqA9 TRP 70 HZ3 -0.05 -0.03 0.02 -0.04 7.13 7.03 2gaqA9 TRP 70 HH2 -0.05 -0.01 -0.11 -0.04 7.19 6.98 2gaqA9 CYS 71 H 0.16 0.41 -0.82 -0.55 8.50 7.70 2gaqA9 CYS 71 HA 0.08 0.08 0.45 -0.75 4.58 4.44 2gaqA9 CYS 71 HB2 -0.03 -0.02 0.08 -0.04 2.97 2.95 2gaqA9 CYS 71 HB3 -0.18 0.27 0.12 -0.04 2.97 3.14 2gaqA9 ARG 72 H 0.15 0.30 0.08 -0.55 8.46 8.44 2gaqA9 ARG 72 HA 0.11 0.07 0.20 -0.75 4.34 3.96 2gaqA9 ARG 72 HB2 0.12 0.06 0.17 -0.04 1.90 2.21 2gaqA9 ARG 72 HB3 0.10 0.03 0.04 -0.04 1.80 1.93 2gaqA9 ARG 72 HG2 0.07 -0.01 0.10 -0.04 1.67 1.79 2gaqA9 ARG 72 HG3 0.08 0.02 0.05 -0.04 1.67 1.78 2gaqA9 ARG 72 HD2 0.06 -0.00 0.01 -0.04 3.22 3.25 2gaqA9 ARG 72 HD3 0.06 0.01 0.02 -0.04 3.22 3.27 2gaqA9 LYS 73 H 0.19 0.08 -0.93 -0.55 8.42 7.20 2gaqA9 LYS 73 HA 0.07 0.07 0.57 -0.75 4.32 4.27 2gaqA9 LYS 73 HB2 0.18 0.00 0.05 -0.04 1.87 2.05 2gaqA9 LYS 73 HB3 0.09 0.02 0.07 -0.04 1.79 1.92 2gaqA9 LYS 73 HG2 0.04 0.01 -0.07 -0.04 1.46 1.39 2gaqA9 LYS 73 HG3 -0.00 0.04 -0.02 -0.04 1.46 1.44 2gaqA9 LYS 73 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 2gaqA9 LYS 73 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 2gaqA9 LYS 73 HE2 -0.12 0.02 -0.02 -0.04 2.99 2.83 2gaqA9 LYS 73 HE3 -0.09 -0.01 -0.02 -0.04 2.99 2.83 2gaqA9 TYR 74 H 0.30 0.67 0.07 -0.55 8.29 8.78 2gaqA9 TYR 74 HA 0.03 -0.13 0.20 -0.75 4.56 3.91 2gaqA9 TYR 74 HB2 0.16 0.17 0.16 -0.04 3.06 3.51 2gaqA9 TYR 74 HB3 0.17 0.04 0.09 -0.04 2.98 3.25 2gaqA9 TYR 74 HD2 -0.04 0.01 -0.13 -0.04 7.15 6.95 2gaqA9 TYR 74 HE2 -0.72 -0.05 -0.09 -0.04 6.85 5.94 2gaqA9 MET 75 H 0.21 0.60 -0.23 -0.55 8.47 8.50 2gaqA9 MET 75 HA 0.18 0.09 0.60 -0.75 4.52 4.64 2gaqA9 MET 75 HB2 0.14 -0.02 -0.05 -0.04 2.15 2.19 2gaqA9 MET 75 HB3 0.13 -0.02 -0.07 -0.04 2.03 2.03 2gaqA9 MET 75 HG2 0.25 -0.01 -0.03 -0.04 2.63 2.80 2gaqA9 MET 75 HG3 0.34 -0.02 -0.08 -0.04 2.56 2.75 2gaqA9 MET 75 HE3 0.10 0.01 -0.04 -0.04 2.10 2.12 2gaqA9 LYS 76 H 0.07 0.28 -0.05 -0.55 8.42 8.16 2gaqA9 LYS 76 HA 0.02 0.11 0.65 -0.75 4.32 4.36 2gaqA9 LYS 76 HB2 0.05 0.15 0.22 -0.04 1.87 2.24 2gaqA9 LYS 76 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 2gaqA9 LYS 76 HG2 0.02 0.00 0.07 -0.04 1.46 1.51 2gaqA9 LYS 76 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 2gaqA9 LYS 76 HD2 0.03 -0.01 0.03 -0.04 1.69 1.71 2gaqA9 LYS 76 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2gaqA9 LYS 76 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 2gaqA9 LYS 76 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2gaqA9 SER 77 H 0.01 0.36 0.24 -0.55 8.46 8.53 2gaqA9 SER 77 HA -0.03 0.07 0.49 -0.75 4.49 4.26 2gaqA9 SER 77 HB2 -0.01 -0.03 0.18 -0.04 3.95 4.04 2gaqA9 SER 77 HB3 -0.02 -0.02 0.12 -0.04 3.93 3.97 2gaqA9 GLY 78 H -0.07 0.34 -0.16 -0.55 8.43 8.00 2gaqA9 GLY 78 HA2 -0.45 0.27 0.24 -0.51 4.01 3.57 2gaqA9 GLY 78 HA3 -0.22 0.06 0.17 -0.51 4.01 3.51 2gaqA9 ASN 79 H -0.16 0.05 -0.49 -0.55 8.53 7.38 2gaqA9 ASN 79 HA -0.13 0.16 0.40 -0.75 4.76 4.44 2gaqA9 ASN 79 HB2 -0.08 0.03 -0.02 -0.04 2.88 2.76 2gaqA9 ASN 79 HB3 -0.07 -0.22 -0.03 -0.04 2.79 2.43 2gaqA9 ASN 79 HD21 -0.05 -0.07 0.00 -0.04 7.03 6.86 2gaqA9 ASN 79 HD22 -0.05 0.06 0.01 -0.04 7.74 7.73 2gaqA9 VAL 80 H -0.11 0.34 0.24 -0.55 8.24 8.16 2gaqA9 VAL 80 HA -0.06 0.05 0.40 -0.75 4.13 3.77 2gaqA9 VAL 80 HB -0.02 0.07 0.14 -0.04 2.12 2.27 2gaqA9 VAL 80 HG13 0.04 -0.00 0.07 -0.04 0.97 1.04 2gaqA9 VAL 80 HG23 -0.05 0.05 0.11 -0.04 0.95 1.02 2gaqA9 LYS 81 H -0.04 0.08 -0.63 -0.55 8.42 7.28 2gaqA9 LYS 81 HA -0.00 0.06 0.21 -0.75 4.32 3.83 2gaqA9 LYS 81 HB2 -0.05 -0.02 0.02 -0.04 1.87 1.78 2gaqA9 LYS 81 HB3 -0.08 0.06 -0.00 -0.04 1.79 1.73 2gaqA9 LYS 81 HG2 -0.03 -0.03 -0.01 -0.04 1.46 1.36 2gaqA9 LYS 81 HG3 -0.05 0.05 0.00 -0.04 1.46 1.43 2gaqA9 LYS 81 HD2 -0.05 0.02 0.05 -0.04 1.69 1.67 2gaqA9 LYS 81 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.60 2gaqA9 LYS 81 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.93 2gaqA9 LYS 81 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.92 2gaqA9 ASP 82 H 0.04 0.61 -0.35 -0.55 8.40 8.15 2gaqA9 ASP 82 HA 0.16 0.10 0.44 -0.75 4.63 4.57 2gaqA9 ASP 82 HB2 0.40 0.09 0.07 -0.04 2.71 3.24 2gaqA9 ASP 82 HB3 0.61 0.04 0.09 -0.04 2.70 3.40 2gaqA9 LEU 83 H 0.14 0.31 -0.12 -0.55 8.37 8.15 2gaqA9 LEU 83 HA 0.17 0.06 0.35 -0.75 4.35 4.17 2gaqA9 LEU 83 HB2 0.29 0.03 0.06 -0.04 1.64 1.97 2gaqA9 LEU 83 HB3 -0.06 0.03 0.15 -0.04 1.64 1.72 2gaqA9 LEU 83 HG -0.03 0.02 -0.04 -0.04 1.64 1.54 2gaqA9 LEU 83 HD13 -1.01 -0.02 -0.09 -0.04 0.93 -0.23 2gaqA9 LEU 83 HD23 0.17 -0.00 -0.05 -0.04 0.89 0.96 2gaqA9 THR 84 H 0.09 0.82 0.17 -0.55 8.28 8.80 2gaqA9 THR 84 HA 0.29 0.03 0.29 -0.75 4.39 4.24 2gaqA9 THR 84 HB 0.11 -0.03 0.04 -0.04 4.32 4.39 2gaqA9 THR 84 HG23 0.07 0.03 -0.09 -0.04 1.22 1.18 2gaqA9 GLN 85 H 0.18 0.11 -0.81 -0.55 8.47 7.40 2gaqA9 GLN 85 HA 0.11 0.08 0.54 -0.75 4.36 4.34 2gaqA9 GLN 85 HB2 0.14 0.21 0.06 -0.04 2.15 2.52 2gaqA9 GLN 85 HB3 0.42 0.03 -0.01 -0.04 2.02 2.42 2gaqA9 GLN 85 HG2 0.05 0.02 -0.01 -0.04 2.40 2.41 2gaqA9 GLN 85 HG3 0.09 -0.05 0.03 -0.04 2.39 2.42 2gaqA9 GLN 85 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 2gaqA9 GLN 85 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 2gaqA9 ALA 86 H 0.21 0.60 0.16 -0.55 8.40 8.83 2gaqA9 ALA 86 HA -0.52 -0.07 0.39 -0.75 4.34 3.39 2gaqA9 ALA 86 HB3 -0.33 0.02 0.19 -0.04 1.41 1.25 2gaqA9 TRP 87 H 0.21 0.89 -0.14 -0.55 7.97 8.39 2gaqA9 TRP 87 HA 0.26 -0.04 0.21 -0.75 4.62 4.30 2gaqA9 TRP 87 HB2 0.25 -0.05 0.01 -0.04 3.23 3.40 2gaqA9 TRP 87 HB3 0.10 0.22 0.01 -0.04 3.23 3.52 2gaqA9 TRP 87 HD1 0.12 0.22 0.05 -0.04 7.22 7.57 2gaqA9 TRP 87 HE1 0.01 -0.00 -0.03 -0.04 10.20 10.14 2gaqA9 TRP 87 HE3 0.27 -0.04 0.02 -0.04 7.59 7.80 2gaqA9 TRP 87 HZ2 -0.27 0.01 -0.03 -0.04 7.44 7.11 2gaqA9 TRP 87 HZ3 -0.09 -0.02 -0.02 -0.04 7.13 6.95 2gaqA9 TRP 87 HH2 -1.29 0.01 -0.02 -0.04 7.19 5.85 2gaqA9 ASP 88 H -0.13 0.30 -0.43 -0.55 8.40 7.59 2gaqA9 ASP 88 HA -0.73 0.00 0.22 -0.75 4.63 3.37 2gaqA9 ASP 88 HB2 -0.11 0.12 0.24 -0.04 2.71 2.92 2gaqA9 ASP 88 HB3 -0.13 0.02 0.16 -0.04 2.70 2.70 2gaqA9 LEU 89 H -0.23 0.55 -0.08 -0.55 8.37 8.07 2gaqA9 LEU 89 HA -0.16 -0.03 0.24 -0.75 4.35 3.65 2gaqA9 LEU 89 HB2 -0.46 0.11 0.13 -0.04 1.64 1.38 2gaqA9 LEU 89 HB3 -0.27 -0.30 -0.04 -0.04 1.64 0.99 2gaqA9 LEU 89 HG -0.11 0.12 0.01 -0.04 1.64 1.62 2gaqA9 LEU 89 HD13 -0.23 0.02 -0.05 -0.04 0.93 0.63 2gaqA9 LEU 89 HD23 -0.13 -0.05 -0.01 -0.04 0.89 0.67 2gaqA9 TYR 90 H -0.24 0.95 0.01 -0.55 8.29 8.46 2gaqA9 TYR 90 HA -0.13 -0.09 0.22 -0.75 4.56 3.81 2gaqA9 TYR 90 HB2 0.14 0.10 0.10 -0.04 3.06 3.35 2gaqA9 TYR 90 HB3 0.14 -0.05 0.02 -0.04 2.98 3.05 2gaqA9 TYR 90 HD2 -0.06 -0.08 -0.19 -0.04 7.15 6.78 2gaqA9 TYR 90 HE2 -0.10 -0.02 -0.11 -0.04 6.85 6.57 2gaqA9 TYR 91 H -0.01 0.84 0.04 -0.55 8.29 8.62 2gaqA9 TYR 91 HA -0.08 -0.00 0.48 -0.75 4.56 4.20 2gaqA9 TYR 91 HB2 -1.04 0.05 0.11 -0.04 3.06 2.14 2gaqA9 TYR 91 HB3 -0.86 0.04 0.10 -0.04 2.98 2.23 2gaqA9 TYR 91 HD2 -0.22 -0.01 -0.05 -0.04 7.15 6.84 2gaqA9 TYR 91 HE2 -0.08 -0.01 -0.03 -0.04 6.85 6.69 2gaqA9 HIS 92 H -0.04 0.84 0.07 -0.55 8.41 8.73 2gaqA9 HIS 92 HA -0.17 0.03 0.42 -0.75 4.63 4.15 2gaqA9 HIS 92 HB2 -0.15 0.08 0.13 -0.04 3.26 3.29 2gaqA9 HIS 92 HB3 -0.17 -0.01 0.17 -0.04 3.20 3.15 2gaqA9 HIS 92 HD2 -0.25 -0.07 -0.15 -0.04 6.97 6.46 2gaqA9 HIS 92 HE1 -0.05 0.01 -0.01 -0.04 7.75 7.66 2gaqA9 VAL 93 H -0.04 0.80 0.02 -0.55 8.24 8.46 2gaqA9 VAL 93 HA -0.27 -0.07 0.47 -0.75 4.13 3.51 2gaqA9 VAL 93 HB -0.17 0.06 0.18 -0.04 2.12 2.15 2gaqA9 VAL 93 HG13 -0.20 0.01 -0.05 -0.04 0.97 0.69 2gaqA9 VAL 93 HG23 -0.25 -0.07 0.12 -0.04 0.95 0.71 2gaqA9 PHE 94 H 0.05 0.37 -0.34 -0.55 8.34 7.87 2gaqA9 PHE 94 HA -0.10 -0.02 0.31 -0.75 4.62 4.05 2gaqA9 PHE 94 HB2 -0.07 0.18 0.28 -0.04 3.15 3.50 2gaqA9 PHE 94 HB3 -0.32 0.26 0.16 -0.04 3.06 3.12 2gaqA9 PHE 94 HD2 -0.10 0.02 -0.11 -0.04 7.28 7.04 2gaqA9 PHE 94 HE2 -0.03 -0.03 -0.02 -0.04 7.38 7.26 2gaqA9 PHE 94 HZ -0.03 -0.03 -0.01 -0.04 7.32 7.21 2gaqA9 ARG 95 H -0.12 0.31 -0.43 -0.55 8.46 7.66 2gaqA9 ARG 95 HA -0.16 0.12 0.74 -0.75 4.34 4.28 2gaqA9 ARG 95 HB2 -0.18 0.09 0.09 -0.04 1.90 1.87 2gaqA9 ARG 95 HB3 -0.17 0.02 0.04 -0.04 1.80 1.65 2gaqA9 ARG 95 HG2 -0.10 -0.02 0.07 -0.04 1.67 1.59 2gaqA9 ARG 95 HG3 -0.07 0.01 0.01 -0.04 1.67 1.58 2gaqA9 ARG 95 HD2 -0.13 0.01 -0.00 -0.04 3.22 3.06 2gaqA9 ARG 95 HD3 -0.12 -0.00 0.01 -0.04 3.22 3.07 2gaqA9 ARG 96 H -0.19 0.19 -0.07 -0.55 8.46 7.84 2gaqA9 ARG 96 HA -0.05 0.06 0.34 -0.75 4.34 3.93 2gaqA9 ARG 96 HB2 -0.36 -0.10 0.33 -0.04 1.90 1.73 2gaqA9 ARG 96 HB3 -0.46 -0.05 0.07 -0.04 1.80 1.32 2gaqA9 ARG 96 HG2 -0.40 0.35 0.12 -0.04 1.67 1.70 2gaqA9 ARG 96 HG3 -0.54 -0.08 -0.06 -0.04 1.67 0.95 2gaqA9 ARG 96 HD2 -0.07 -0.04 0.02 -0.04 3.22 3.09 2gaqA9 ARG 96 HD3 -0.21 0.03 -0.02 -0.04 3.22 2.98 2gaqA9 ILE 97 H -0.07 0.61 0.20 -0.55 8.25 8.44 2gaqA9 ILE 97 HA 0.25 -0.06 0.31 -0.75 4.18 3.92 2gaqA9 ILE 97 HB 0.16 0.01 -0.00 -0.04 1.89 2.02 2gaqA9 ILE 97 HG12 -0.14 -0.09 -0.09 -0.04 1.49 1.14 2gaqA9 ILE 97 HG13 -0.06 0.16 -0.15 -0.04 1.21 1.12 2gaqA9 ILE 97 HG23 0.18 -0.05 0.04 -0.04 0.93 1.05 2gaqA9 ILE 97 HD13 -0.15 -0.01 -0.21 -0.04 0.88 0.47 2gaqA9 SER 98 H -0.14 0.09 -0.93 -0.55 8.46 6.93 2gaqA9 SER 98 HA -0.89 -0.02 0.23 -0.75 4.49 3.05 2gaqA9 SER 98 HB2 -0.28 -0.00 -0.09 -0.04 3.95 3.54 2gaqA9 SER 98 HB3 -0.22 -0.04 0.12 -0.04 3.93 3.76 2gaqA9 LYS 99 H -0.08 0.29 -0.08 -0.55 8.42 8.00 2gaqA9 LYS 99 HA 0.08 0.05 0.54 -0.75 4.32 4.24 2gaqA9 LYS 99 HB2 0.01 -0.03 0.15 -0.04 1.87 1.95 2gaqA9 LYS 99 HB3 -0.03 0.09 -0.11 -0.04 1.79 1.71 2gaqA9 LYS 99 HG2 -0.11 -0.04 -0.18 -0.04 1.46 1.09 2gaqA9 LYS 99 HG3 -0.05 0.07 -0.02 -0.04 1.46 1.41 2gaqA9 LYS 99 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.64 2gaqA9 LYS 99 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.56 2gaqA9 LYS 99 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 2gaqA9 LYS 99 HE3 -0.02 0.05 0.03 -0.04 2.99 3.01 2gaqA9 GLN 100 H 0.07 0.41 0.03 -0.55 8.47 8.43 2gaqA9 GLN 100 HA 0.03 0.05 0.18 -0.75 4.36 3.87 2gaqA9 GLN 100 HB2 0.13 0.21 0.17 -0.04 2.15 2.62 2gaqA9 GLN 100 HB3 0.11 -0.06 0.06 -0.04 2.02 2.09 2gaqA9 GLN 100 HG2 0.14 -0.06 0.02 -0.04 2.40 2.46 2gaqA9 GLN 100 HG3 0.06 0.01 0.06 -0.04 2.39 2.48 2gaqA9 GLN 100 HE21 0.09 -0.01 0.01 -0.04 6.97 7.01 2gaqA9 GLN 100 HE22 0.07 -0.00 0.00 -0.04 7.69 7.72