============================================================================= 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 -0.182 -6.807 -8.122 -99.200 -91.000 TRP6 9 1.020 -2.247 -7.708 -7.550 -99.200 -91.000 HIS 10 0.900 7.838 -8.662 -2.371 -99.200 -91.000 TRP 13 1.040 1.877 -3.389 -1.939 -99.200 -91.000 TRP6 13 1.020 0.979 -1.236 -1.782 -99.200 -91.000 HIS 14 0.900 11.069 -3.115 -0.855 -99.200 -91.000 TYR 24 0.840 2.024 12.022 4.810 -99.200 -91.000 PHE 25 1.000 8.145 11.877 6.943 -99.200 -91.000 PHE 34 1.000 -4.994 9.440 -0.035 -99.200 -91.000 HIS 41 0.900 -8.243 1.119 -2.966 -99.200 -91.000 PHE 56 1.000 -0.660 -7.310 0.034 -99.200 -91.000 TYR 60 0.840 2.752 -7.948 8.790 -99.200 -91.000 TRP 70 1.040 -9.670 1.379 7.551 -99.200 -91.000 TRP6 70 1.020 -8.128 1.813 9.253 -99.200 -91.000 TYR 74 0.840 -8.439 9.869 1.214 -99.200 -91.000 TRP 87 1.040 3.815 7.809 9.332 -99.200 -91.000 TRP6 87 1.020 3.799 8.102 7.013 -99.200 -91.000 TYR 90 0.840 4.212 3.531 4.258 -99.200 -91.000 TYR 91 0.840 8.449 2.475 10.337 -99.200 -91.000 HIS 92 0.900 3.500 -4.616 11.924 -99.200 -91.000 PHE 94 1.000 9.376 1.361 4.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gaqA12 GLU 1 HA -0.05 -0.12 0.09 -0.75 4.29 3.45 2gaqA12 GLU 1 HB2 -0.04 0.05 -0.03 -0.04 2.09 2.02 2gaqA12 GLU 1 HB3 -0.04 0.06 -0.04 -0.04 1.99 1.93 2gaqA12 GLU 1 HG2 -0.05 -0.11 0.00 -0.04 2.34 2.14 2gaqA12 GLU 1 HG3 -0.04 0.06 -0.01 -0.04 2.34 2.31 2gaqA12 LEU 2 H -0.04 0.10 -0.02 -0.55 8.37 7.86 2gaqA12 LEU 2 HA -0.03 -0.24 0.50 -0.75 4.35 3.83 2gaqA12 LEU 2 HB2 -0.02 -0.02 -0.03 -0.04 1.64 1.53 2gaqA12 LEU 2 HB3 -0.02 0.02 0.09 -0.04 1.64 1.69 2gaqA12 LEU 2 HG -0.02 0.04 -0.01 -0.04 1.64 1.61 2gaqA12 LEU 2 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.84 2gaqA12 LEU 2 HD23 -0.01 0.03 -0.11 -0.04 0.89 0.76 2gaqA12 ILE 3 H -0.03 0.18 0.40 -0.55 8.25 8.24 2gaqA12 ILE 3 HA -0.02 0.22 0.74 -0.75 4.18 4.35 2gaqA12 ILE 3 HB -0.03 0.16 0.16 -0.04 1.89 2.13 2gaqA12 ILE 3 HG12 -0.02 0.01 0.02 -0.04 1.49 1.47 2gaqA12 ILE 3 HG13 -0.01 -0.04 -0.17 -0.04 1.21 0.95 2gaqA12 ILE 3 HG23 -0.02 -0.05 0.13 -0.04 0.93 0.95 2gaqA12 ILE 3 HD13 -0.02 0.02 0.07 -0.04 0.88 0.92 2gaqA12 ARG 4 H -0.01 -0.22 0.12 -0.55 8.46 7.80 2gaqA12 ARG 4 HA -0.01 0.27 0.70 -0.75 4.34 4.55 2gaqA12 ARG 4 HB2 0.00 -0.14 0.08 -0.04 1.90 1.80 2gaqA12 ARG 4 HB3 -0.00 0.08 -0.00 -0.04 1.80 1.83 2gaqA12 ARG 4 HG2 -0.01 0.12 -0.68 -0.04 1.67 1.06 2gaqA12 ARG 4 HG3 -0.00 -0.01 -0.10 -0.04 1.67 1.52 2gaqA12 ARG 4 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2gaqA12 ARG 4 HD3 -0.00 0.09 -0.01 -0.04 3.22 3.25 2gaqA12 VAL 5 H -0.00 0.02 0.13 -0.55 8.24 7.84 2gaqA12 VAL 5 HA 0.00 0.24 0.62 -0.75 4.13 4.24 2gaqA12 VAL 5 HB 0.00 0.08 -0.18 -0.04 2.12 1.99 2gaqA12 VAL 5 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 2gaqA12 VAL 5 HG23 0.01 0.03 0.09 -0.04 0.95 1.03 2gaqA12 ALA 6 H -0.01 -0.05 0.12 -0.55 8.40 7.91 2gaqA12 ALA 6 HA -0.02 -0.02 0.35 -0.75 4.34 3.89 2gaqA12 ALA 6 HB3 -0.00 0.07 0.12 -0.04 1.41 1.56 2gaqA12 ILE 7 H -0.01 -0.02 0.02 -0.55 8.25 7.70 2gaqA12 ILE 7 HA 0.04 0.16 0.47 -0.75 4.18 4.10 2gaqA12 ILE 7 HB 0.02 -0.09 0.07 -0.04 1.89 1.85 2gaqA12 ILE 7 HG12 0.03 0.01 0.02 -0.04 1.49 1.51 2gaqA12 ILE 7 HG13 0.03 0.01 0.05 -0.04 1.21 1.26 2gaqA12 ILE 7 HG23 0.01 -0.00 0.13 -0.04 0.93 1.02 2gaqA12 ILE 7 HD13 0.07 0.02 -0.00 -0.04 0.88 0.93 2gaqA12 LEU 8 H 0.04 0.67 -0.13 -0.55 8.37 8.40 2gaqA12 LEU 8 HA -0.12 0.10 0.42 -0.75 4.35 4.00 2gaqA12 LEU 8 HB2 0.13 -0.00 0.02 -0.04 1.64 1.75 2gaqA12 LEU 8 HB3 0.04 -0.18 0.10 -0.04 1.64 1.55 2gaqA12 LEU 8 HG 0.02 0.30 0.01 -0.04 1.64 1.93 2gaqA12 LEU 8 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.87 2gaqA12 LEU 8 HD23 -0.07 -0.04 -0.17 -0.04 0.89 0.57 2gaqA12 TRP 9 H 0.22 0.03 0.14 -0.55 7.97 7.81 2gaqA12 TRP 9 HA -0.10 0.22 0.58 -0.75 4.62 4.57 2gaqA12 TRP 9 HB2 0.16 -0.10 0.19 -0.04 3.23 3.43 2gaqA12 TRP 9 HB3 -0.10 0.10 0.06 -0.04 3.23 3.25 2gaqA12 TRP 9 HD1 -0.07 0.05 -0.26 -0.04 7.22 6.90 2gaqA12 TRP 9 HE1 -0.04 -0.02 -0.01 -0.04 10.20 10.08 2gaqA12 TRP 9 HE3 0.21 -0.14 0.08 -0.04 7.59 7.70 2gaqA12 TRP 9 HZ2 -0.01 -0.09 -0.00 -0.04 7.44 7.30 2gaqA12 TRP 9 HZ3 0.08 -0.09 -0.32 -0.04 7.13 6.76 2gaqA12 TRP 9 HH2 0.02 -0.13 -0.13 -0.04 7.19 6.91 2gaqA12 HIS 10 H 0.47 0.03 0.11 -0.55 8.41 8.48 2gaqA12 HIS 10 HA 0.38 0.06 0.31 -0.75 4.63 4.63 2gaqA12 HIS 10 HB2 0.25 -0.05 0.16 -0.04 3.26 3.58 2gaqA12 HIS 10 HB3 0.19 -0.13 0.16 -0.04 3.20 3.38 2gaqA12 HIS 10 HD2 0.00 -0.10 -0.02 -0.04 6.97 6.80 2gaqA12 HIS 10 HE1 0.03 -0.03 0.02 -0.04 7.75 7.73 2gaqA12 GLU 11 H 0.26 -0.04 -0.74 -0.55 8.60 7.53 2gaqA12 GLU 11 HA 0.06 0.15 0.33 -0.75 4.29 4.07 2gaqA12 GLU 11 HB2 0.13 0.08 0.02 -0.04 2.09 2.27 2gaqA12 GLU 11 HB3 0.10 0.05 0.08 -0.04 1.99 2.17 2gaqA12 GLU 11 HG2 0.29 -0.20 -0.00 -0.04 2.34 2.39 2gaqA12 GLU 11 HG3 0.12 0.17 0.15 -0.04 2.34 2.74 2gaqA12 MET 12 H 0.09 0.23 -0.13 -0.55 8.47 8.12 2gaqA12 MET 12 HA 0.02 -0.00 0.29 -0.75 4.52 4.07 2gaqA12 MET 12 HB2 -0.10 -0.04 0.07 -0.04 2.15 2.05 2gaqA12 MET 12 HB3 0.01 0.04 0.09 -0.04 2.03 2.14 2gaqA12 MET 12 HG2 0.00 0.02 0.17 -0.04 2.63 2.78 2gaqA12 MET 12 HG3 -0.43 0.02 -0.32 -0.04 2.56 1.80 2gaqA12 MET 12 HE3 0.16 0.02 -0.03 -0.04 2.10 2.20 2gaqA12 TRP 13 H 0.11 0.44 -0.52 -0.55 7.97 7.45 2gaqA12 TRP 13 HA -0.08 -0.01 0.46 -0.75 4.62 4.24 2gaqA12 TRP 13 HB2 -0.09 0.05 0.03 -0.04 3.23 3.18 2gaqA12 TRP 13 HB3 -0.15 0.01 -0.04 -0.04 3.23 3.00 2gaqA12 TRP 13 HD1 -0.24 -0.13 -0.20 -0.04 7.22 6.60 2gaqA12 TRP 13 HE1 -1.00 -0.03 -0.07 -0.04 10.20 9.06 2gaqA12 TRP 13 HE3 -0.10 -0.10 -0.00 -0.04 7.59 7.35 2gaqA12 TRP 13 HZ2 -0.30 0.14 -0.07 -0.04 7.44 7.16 2gaqA12 TRP 13 HZ3 -0.16 0.02 -0.24 -0.04 7.13 6.71 2gaqA12 TRP 13 HH2 -0.16 0.02 -0.21 -0.04 7.19 6.80 2gaqA12 HIS 14 H 0.18 0.54 -0.02 -0.55 8.41 8.56 2gaqA12 HIS 14 HA -0.01 0.03 0.22 -0.75 4.63 4.11 2gaqA12 HIS 14 HB2 -0.06 0.23 0.32 -0.04 3.26 3.70 2gaqA12 HIS 14 HB3 -0.02 -0.06 0.18 -0.04 3.20 3.25 2gaqA12 HIS 14 HD2 -0.26 -0.05 0.09 -0.04 6.97 6.70 2gaqA12 HIS 14 HE1 -0.12 -0.03 -0.09 -0.04 7.75 7.46 2gaqA12 GLU 15 H 0.14 0.27 -0.09 -0.55 8.60 8.37 2gaqA12 GLU 15 HA 0.09 0.01 0.34 -0.75 4.29 3.99 2gaqA12 GLU 15 HB2 0.04 -0.03 0.04 -0.04 2.09 2.10 2gaqA12 GLU 15 HB3 0.03 0.03 0.08 -0.04 1.99 2.10 2gaqA12 GLU 15 HG2 0.05 0.04 0.08 -0.04 2.34 2.47 2gaqA12 GLU 15 HG3 0.03 0.06 -0.09 -0.04 2.34 2.30 2gaqA12 GLY 16 H 0.09 0.65 -0.11 -0.55 8.43 8.53 2gaqA12 GLY 16 HA2 0.02 -0.05 0.39 -0.51 4.01 3.86 2gaqA12 GLY 16 HA3 -0.01 0.15 0.35 -0.51 4.01 3.98 2gaqA12 LEU 17 H 0.32 0.84 -0.27 -0.55 8.37 8.71 2gaqA12 LEU 17 HA 0.02 -0.01 0.56 -0.75 4.35 4.16 2gaqA12 LEU 17 HB2 0.30 0.30 0.06 -0.04 1.64 2.26 2gaqA12 LEU 17 HB3 0.34 -0.07 0.05 -0.04 1.64 1.93 2gaqA12 LEU 17 HG 0.11 -0.00 -0.11 -0.04 1.64 1.60 2gaqA12 LEU 17 HD13 -0.31 -0.02 -0.08 -0.04 0.93 0.48 2gaqA12 LEU 17 HD23 -0.72 -0.02 -0.01 -0.04 0.89 0.10 2gaqA12 GLU 18 H 0.20 0.27 -0.19 -0.55 8.60 8.33 2gaqA12 GLU 18 HA 0.19 0.00 0.20 -0.75 4.29 3.93 2gaqA12 GLU 18 HB2 0.25 0.15 0.12 -0.04 2.09 2.57 2gaqA12 GLU 18 HB3 0.13 -0.02 0.24 -0.04 1.99 2.30 2gaqA12 GLU 18 HG2 0.10 -0.01 -0.05 -0.04 2.34 2.34 2gaqA12 GLU 18 HG3 0.15 -0.05 0.02 -0.04 2.34 2.42 2gaqA12 GLU 19 H 0.09 1.00 0.21 -0.55 8.60 9.36 2gaqA12 GLU 19 HA 0.06 0.00 0.21 -0.75 4.29 3.81 2gaqA12 GLU 19 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 2gaqA12 GLU 19 HB3 0.04 0.07 0.02 -0.04 1.99 2.08 2gaqA12 GLU 19 HG2 0.02 0.00 -0.02 -0.04 2.34 2.30 2gaqA12 GLU 19 HG3 0.03 -0.02 -0.08 -0.04 2.34 2.23 2gaqA12 ALA 20 H 0.06 0.23 -0.65 -0.55 8.40 7.51 2gaqA12 ALA 20 HA 0.03 -0.01 0.66 -0.75 4.34 4.26 2gaqA12 ALA 20 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 2gaqA12 SER 21 H 0.04 0.85 0.14 -0.55 8.46 8.94 2gaqA12 SER 21 HA 0.37 -0.08 0.36 -0.75 4.49 4.38 2gaqA12 SER 21 HB2 0.30 -0.09 0.07 -0.04 3.95 4.20 2gaqA12 SER 21 HB3 0.20 0.07 0.14 -0.04 3.93 4.30 2gaqA12 ARG 22 H 0.12 0.67 -0.44 -0.55 8.46 8.26 2gaqA12 ARG 22 HA 0.13 0.01 0.36 -0.75 4.34 4.08 2gaqA12 ARG 22 HB2 0.10 0.06 -0.03 -0.04 1.90 1.99 2gaqA12 ARG 22 HB3 0.08 0.07 -0.00 -0.04 1.80 1.91 2gaqA12 ARG 22 HG2 0.06 -0.09 -0.03 -0.04 1.67 1.57 2gaqA12 ARG 22 HG3 0.07 -0.00 -0.05 -0.04 1.67 1.64 2gaqA12 ARG 22 HD2 0.05 0.05 -0.12 -0.04 3.22 3.16 2gaqA12 ARG 22 HD3 0.04 0.00 -0.10 -0.04 3.22 3.11 2gaqA12 LEU 23 H 0.09 0.44 -0.22 -0.55 8.37 8.14 2gaqA12 LEU 23 HA 0.06 0.03 0.18 -0.75 4.35 3.87 2gaqA12 LEU 23 HB2 0.06 0.23 0.25 -0.04 1.64 2.13 2gaqA12 LEU 23 HB3 0.06 -0.25 0.02 -0.04 1.64 1.43 2gaqA12 LEU 23 HG 0.04 -0.00 -0.04 -0.04 1.64 1.60 2gaqA12 LEU 23 HD13 0.04 -0.03 0.08 -0.04 0.93 0.98 2gaqA12 LEU 23 HD23 0.04 0.07 0.00 -0.04 0.89 0.96 2gaqA12 TYR 24 H 0.19 0.29 -0.77 -0.55 8.29 7.44 2gaqA12 TYR 24 HA -0.00 -0.08 0.28 -0.75 4.56 4.00 2gaqA12 TYR 24 HB2 -0.06 -0.03 -0.20 -0.04 3.06 2.72 2gaqA12 TYR 24 HB3 0.07 0.11 0.02 -0.04 2.98 3.14 2gaqA12 TYR 24 HD2 0.03 -0.05 -0.18 -0.04 7.15 6.92 2gaqA12 TYR 24 HE2 -0.85 0.01 -0.09 -0.04 6.85 5.88 2gaqA12 PHE 25 H -0.02 0.66 0.21 -0.55 8.34 8.64 2gaqA12 PHE 25 HA -0.56 0.01 0.51 -0.75 4.62 3.82 2gaqA12 PHE 25 HB2 -0.30 -0.08 0.16 -0.04 3.15 2.89 2gaqA12 PHE 25 HB3 0.01 0.13 0.10 -0.04 3.06 3.26 2gaqA12 PHE 25 HD2 -0.23 -0.01 -0.01 -0.04 7.28 6.99 2gaqA12 PHE 25 HE2 -0.03 -0.01 0.01 -0.04 7.38 7.32 2gaqA12 PHE 25 HZ 0.01 -0.01 0.02 -0.04 7.32 7.30 2gaqA12 GLY 26 H 0.01 0.24 -0.47 -0.55 8.43 7.66 2gaqA12 GLY 26 HA2 -0.12 0.11 0.77 -0.51 4.01 4.26 2gaqA12 GLY 26 HA3 -0.01 0.01 0.24 -0.51 4.01 3.74 2gaqA12 GLU 27 H -0.01 0.07 -0.21 -0.55 8.60 7.91 2gaqA12 GLU 27 HA -0.01 0.15 0.66 -0.75 4.29 4.34 2gaqA12 GLU 27 HB2 0.04 0.08 0.14 -0.04 2.09 2.30 2gaqA12 GLU 27 HB3 0.02 -0.02 0.17 -0.04 1.99 2.12 2gaqA12 GLU 27 HG2 0.04 0.04 -0.15 -0.04 2.34 2.23 2gaqA12 GLU 27 HG3 0.03 -0.05 -0.04 -0.04 2.34 2.24 2gaqA12 ARG 28 H -0.04 0.21 0.02 -0.55 8.46 8.09 2gaqA12 ARG 28 HA 0.09 0.09 0.31 -0.75 4.34 4.07 2gaqA12 ARG 28 HB2 -0.03 -0.00 -0.07 -0.04 1.90 1.75 2gaqA12 ARG 28 HB3 0.01 0.02 0.20 -0.04 1.80 2.00 2gaqA12 ARG 28 HG2 0.03 -0.05 0.12 -0.04 1.67 1.73 2gaqA12 ARG 28 HG3 0.01 0.02 0.07 -0.04 1.67 1.73 2gaqA12 ARG 28 HD2 -0.06 -0.00 0.01 -0.04 3.22 3.13 2gaqA12 ARG 28 HD3 -0.05 0.03 -0.01 -0.04 3.22 3.14 2gaqA12 ASN 29 H 0.10 0.25 -0.35 -0.55 8.53 7.98 2gaqA12 ASN 29 HA 0.06 0.13 0.79 -0.75 4.76 5.00 2gaqA12 ASN 29 HB2 0.05 0.28 0.03 -0.04 2.88 3.20 2gaqA12 ASN 29 HB3 0.06 0.08 0.29 -0.04 2.79 3.17 2gaqA12 ASN 29 HD21 0.05 0.03 0.08 -0.04 7.03 7.15 2gaqA12 ASN 29 HD22 0.05 0.03 0.01 -0.04 7.74 7.79 2gaqA12 VAL 30 H 0.03 0.34 0.02 -0.55 8.24 8.08 2gaqA12 VAL 30 HA -0.22 0.02 0.28 -0.75 4.13 3.45 2gaqA12 VAL 30 HB -0.15 0.06 0.11 -0.04 2.12 2.11 2gaqA12 VAL 30 HG13 -0.00 0.01 -0.09 -0.04 0.97 0.84 2gaqA12 VAL 30 HG23 -1.09 -0.01 -0.04 -0.04 0.95 -0.22 2gaqA12 LYS 31 H 0.10 0.08 -0.32 -0.55 8.42 7.72 2gaqA12 LYS 31 HA 0.35 0.08 0.23 -0.75 4.32 4.23 2gaqA12 LYS 31 HB2 0.13 0.03 0.06 -0.04 1.87 2.04 2gaqA12 LYS 31 HB3 0.09 -0.02 0.05 -0.04 1.79 1.86 2gaqA12 LYS 31 HG2 0.09 0.01 -0.02 -0.04 1.46 1.50 2gaqA12 LYS 31 HG3 0.06 0.03 -0.02 -0.04 1.46 1.49 2gaqA12 LYS 31 HD2 0.07 -0.02 -0.19 -0.04 1.69 1.51 2gaqA12 LYS 31 HD3 0.08 -0.01 -0.38 -0.04 1.68 1.33 2gaqA12 LYS 31 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 2gaqA12 LYS 31 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 2gaqA12 GLY 32 H 0.07 0.30 -0.31 -0.55 8.43 7.95 2gaqA12 GLY 32 HA2 0.06 0.03 0.40 -0.51 4.01 4.00 2gaqA12 GLY 32 HA3 0.06 0.14 0.37 -0.51 4.01 4.06 2gaqA12 MET 33 H 0.02 0.40 -0.15 -0.55 8.47 8.19 2gaqA12 MET 33 HA 0.00 0.00 0.40 -0.75 4.52 4.17 2gaqA12 MET 33 HB2 -0.06 -0.15 -0.08 -0.04 2.15 1.81 2gaqA12 MET 33 HB3 0.04 0.04 -0.02 -0.04 2.03 2.05 2gaqA12 MET 33 HG2 -0.35 0.23 0.09 -0.04 2.63 2.57 2gaqA12 MET 33 HG3 -0.63 0.01 -0.21 -0.04 2.56 1.69 2gaqA12 MET 33 HE3 -0.12 -0.01 -0.17 -0.04 2.10 1.75 2gaqA12 PHE 34 H 0.03 0.35 -0.61 -0.55 8.34 7.56 2gaqA12 PHE 34 HA -0.08 -0.03 0.21 -0.75 4.62 3.97 2gaqA12 PHE 34 HB2 -0.03 0.24 0.13 -0.04 3.15 3.45 2gaqA12 PHE 34 HB3 -0.01 -0.04 0.02 -0.04 3.06 2.99 2gaqA12 PHE 34 HD2 -0.14 -0.06 -0.20 -0.04 7.28 6.84 2gaqA12 PHE 34 HE2 -0.50 -0.01 -0.11 -0.04 7.38 6.72 2gaqA12 PHE 34 HZ -1.37 -0.03 -0.08 -0.04 7.32 5.80 2gaqA12 GLU 35 H 0.10 0.59 -0.28 -0.55 8.60 8.46 2gaqA12 GLU 35 HA 0.06 0.04 0.49 -0.75 4.29 4.13 2gaqA12 GLU 35 HB2 0.06 0.03 0.17 -0.04 2.09 2.31 2gaqA12 GLU 35 HB3 0.04 0.05 0.16 -0.04 1.99 2.20 2gaqA12 GLU 35 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 2gaqA12 GLU 35 HG3 0.03 -0.03 -0.02 -0.04 2.34 2.28 2gaqA12 VAL 36 H 0.03 0.28 0.01 -0.55 8.24 8.02 2gaqA12 VAL 36 HA -0.01 0.06 0.49 -0.75 4.13 3.92 2gaqA12 VAL 36 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 2gaqA12 VAL 36 HG13 0.02 0.03 -0.08 -0.04 0.97 0.90 2gaqA12 VAL 36 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 2gaqA12 LEU 37 H 0.02 0.48 -0.12 -0.55 8.37 8.20 2gaqA12 LEU 37 HA 0.01 -0.02 0.32 -0.75 4.35 3.90 2gaqA12 LEU 37 HB2 -0.03 0.31 -0.01 -0.04 1.64 1.87 2gaqA12 LEU 37 HB3 0.07 0.01 -0.14 -0.04 1.64 1.55 2gaqA12 LEU 37 HG -0.05 -0.04 -0.12 -0.04 1.64 1.39 2gaqA12 LEU 37 HD13 0.26 -0.03 -0.14 -0.04 0.93 0.97 2gaqA12 LEU 37 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.80 2gaqA12 GLU 38 H 0.06 0.30 -0.44 -0.55 8.60 7.98 2gaqA12 GLU 38 HA 0.07 -0.03 0.35 -0.75 4.29 3.93 2gaqA12 GLU 38 HB2 0.05 0.17 0.31 -0.04 2.09 2.58 2gaqA12 GLU 38 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 2gaqA12 GLU 38 HG2 0.04 -0.05 0.08 -0.04 2.34 2.37 2gaqA12 GLU 38 HG3 0.04 -0.02 0.06 -0.04 2.34 2.38 2gaqA12 PRO 39 HA -0.06 0.02 0.39 -0.51 4.44 4.27 2gaqA12 PRO 39 HB2 -0.13 -0.01 0.08 -0.04 2.28 2.19 2gaqA12 PRO 39 HB3 -0.05 0.02 0.10 -0.04 2.02 2.04 2gaqA12 PRO 39 HG2 -0.11 0.14 0.14 -0.04 2.03 2.16 2gaqA12 PRO 39 HG3 -0.05 0.01 0.10 -0.04 2.03 2.05 2gaqA12 PRO 39 HD2 -0.02 0.08 -0.52 -0.04 3.68 3.18 2gaqA12 PRO 39 HD3 -0.01 0.15 0.15 -0.04 3.65 3.90 2gaqA12 LEU 40 H -0.18 0.39 -0.19 -0.55 8.37 7.84 2gaqA12 LEU 40 HA -0.69 -0.04 0.08 -0.75 4.35 2.95 2gaqA12 LEU 40 HB2 -0.23 0.06 -0.00 -0.04 1.64 1.42 2gaqA12 LEU 40 HB3 -1.65 -0.08 -0.05 -0.04 1.64 -0.19 2gaqA12 LEU 40 HG -0.31 0.12 0.10 -0.04 1.64 1.52 2gaqA12 LEU 40 HD13 -0.11 -0.07 -0.20 -0.04 0.93 0.51 2gaqA12 LEU 40 HD23 -0.74 -0.03 -0.11 -0.04 0.89 -0.03 2gaqA12 HIS 41 H 0.03 0.67 -0.36 -0.55 8.41 8.20 2gaqA12 HIS 41 HA 0.04 0.01 0.57 -0.75 4.63 4.49 2gaqA12 HIS 41 HB2 0.06 -0.05 -0.03 -0.04 3.26 3.21 2gaqA12 HIS 41 HB3 0.01 0.31 0.14 -0.04 3.20 3.61 2gaqA12 HIS 41 HD2 0.01 0.05 -0.10 -0.04 6.97 6.88 2gaqA12 HIS 41 HE1 0.07 -0.03 -0.03 -0.04 7.75 7.71 2gaqA12 ALA 42 H -0.08 0.44 0.05 -0.55 8.40 8.27 2gaqA12 ALA 42 HA -0.20 0.07 0.63 -0.75 4.34 4.08 2gaqA12 ALA 42 HB3 -0.03 0.02 0.17 -0.04 1.41 1.53 2gaqA12 MET 43 H -0.33 0.99 0.23 -0.55 8.47 8.81 2gaqA12 MET 43 HA -0.65 0.03 0.35 -0.75 4.52 3.50 2gaqA12 MET 43 HB2 -0.69 0.05 -0.18 -0.04 2.15 1.29 2gaqA12 MET 43 HB3 -1.39 -0.06 -0.02 -0.04 2.03 0.52 2gaqA12 MET 43 HG2 -0.23 0.00 0.03 -0.04 2.63 2.39 2gaqA12 MET 43 HG3 -0.30 -0.05 -0.11 -0.04 2.56 2.06 2gaqA12 MET 43 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 2gaqA12 MET 44 H -0.42 0.15 -0.99 -0.55 8.47 6.66 2gaqA12 MET 44 HA -0.26 0.06 0.67 -0.75 4.52 4.24 2gaqA12 MET 44 HB2 0.38 -0.16 0.09 -0.04 2.15 2.42 2gaqA12 MET 44 HB3 -0.00 0.08 0.01 -0.04 2.03 2.08 2gaqA12 MET 44 HG2 0.11 0.06 0.11 -0.04 2.63 2.86 2gaqA12 MET 44 HG3 -0.12 0.35 -0.06 -0.04 2.56 2.69 2gaqA12 MET 44 HE3 0.06 0.05 0.05 -0.04 2.10 2.22 2gaqA12 GLU 45 H -0.21 0.30 -0.11 -0.55 8.60 8.04 2gaqA12 GLU 45 HA 0.04 0.09 0.66 -0.75 4.29 4.32 2gaqA12 GLU 45 HB2 -0.15 0.08 0.12 -0.04 2.09 2.10 2gaqA12 GLU 45 HB3 -0.09 0.02 0.16 -0.04 1.99 2.04 2gaqA12 GLU 45 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 2gaqA12 GLU 45 HG3 0.00 -0.03 0.05 -0.04 2.34 2.33 2gaqA12 ARG 46 H -0.02 0.63 0.23 -0.55 8.46 8.74 2gaqA12 ARG 46 HA 0.11 -0.02 0.39 -0.75 4.34 4.07 2gaqA12 ARG 46 HB2 0.14 0.03 0.12 -0.04 1.90 2.14 2gaqA12 ARG 46 HB3 0.57 0.13 -0.05 -0.04 1.80 2.42 2gaqA12 ARG 46 HG2 0.21 -0.01 -0.00 -0.04 1.67 1.83 2gaqA12 ARG 46 HG3 0.12 -0.01 0.08 -0.04 1.67 1.82 2gaqA12 ARG 46 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 2gaqA12 ARG 46 HD3 0.07 -0.04 -0.11 -0.04 3.22 3.09 2gaqA12 GLY 47 H 0.48 -0.04 -0.73 -0.55 8.43 7.59 2gaqA12 GLY 47 HA2 0.20 0.00 0.21 -0.51 4.01 3.90 2gaqA12 GLY 47 HA3 0.12 0.17 0.70 -0.51 4.01 4.48 2gaqA12 PRO 48 HA -0.29 0.02 0.42 -0.51 4.44 4.08 2gaqA12 PRO 48 HB2 -0.09 -0.15 -0.06 -0.04 2.28 1.93 2gaqA12 PRO 48 HB3 -0.05 0.03 -0.08 -0.04 2.02 1.87 2gaqA12 PRO 48 HG2 -0.03 0.10 -0.13 -0.04 2.03 1.93 2gaqA12 PRO 48 HG3 -0.02 0.04 -0.04 -0.04 2.03 1.97 2gaqA12 PRO 48 HD2 0.04 0.16 0.15 -0.04 3.68 3.98 2gaqA12 PRO 48 HD3 0.07 0.12 0.11 -0.04 3.65 3.91 2gaqA12 GLN 49 H -0.20 -0.27 0.06 -0.55 8.47 7.52 2gaqA12 GLN 49 HA -0.12 0.25 0.64 -0.75 4.36 4.37 2gaqA12 GLN 49 HB2 -0.14 0.10 0.01 -0.04 2.15 2.08 2gaqA12 GLN 49 HB3 -0.25 0.10 -0.07 -0.04 2.02 1.76 2gaqA12 GLN 49 HG2 -0.28 -0.27 0.11 -0.04 2.40 1.92 2gaqA12 GLN 49 HG3 -0.15 0.10 0.02 -0.04 2.39 2.32 2gaqA12 GLN 49 HE21 -0.25 -0.01 -0.06 -0.04 6.97 6.61 2gaqA12 GLN 49 HE22 -0.36 0.08 -0.05 -0.04 7.69 7.31 2gaqA12 THR 50 H -0.13 -0.29 0.09 -0.55 8.28 7.40 2gaqA12 THR 50 HA -0.06 0.27 0.79 -0.75 4.39 4.64 2gaqA12 THR 50 HB -0.07 0.19 -0.03 -0.04 4.32 4.37 2gaqA12 THR 50 HG23 -0.09 -0.07 0.06 -0.04 1.22 1.08 2gaqA12 LEU 51 H -0.08 -0.17 0.17 -0.55 8.37 7.74 2gaqA12 LEU 51 HA -0.06 0.08 0.34 -0.75 4.35 3.96 2gaqA12 LEU 51 HB2 -0.05 0.00 -0.40 -0.04 1.64 1.16 2gaqA12 LEU 51 HB3 -0.05 0.02 0.14 -0.04 1.64 1.71 2gaqA12 LEU 51 HG -0.04 0.06 0.28 -0.04 1.64 1.89 2gaqA12 LEU 51 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 2gaqA12 LEU 51 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.84 2gaqA12 LYS 52 H -0.08 -0.15 0.15 -0.55 8.42 7.78 2gaqA12 LYS 52 HA -0.07 0.32 0.85 -0.75 4.32 4.68 2gaqA12 LYS 52 HB2 -0.09 -0.08 0.15 -0.04 1.87 1.81 2gaqA12 LYS 52 HB3 -0.07 0.06 0.08 -0.04 1.79 1.82 2gaqA12 LYS 52 HG2 -0.07 -0.05 -0.50 -0.04 1.46 0.80 2gaqA12 LYS 52 HG3 -0.07 0.03 -0.04 -0.04 1.46 1.34 2gaqA12 LYS 52 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 2gaqA12 LYS 52 HD3 -0.07 0.05 0.01 -0.04 1.68 1.63 2gaqA12 LYS 52 HE2 -0.05 0.10 -0.09 -0.04 2.99 2.91 2gaqA12 LYS 52 HE3 -0.05 -0.02 -0.07 -0.04 2.99 2.81 2gaqA12 GLU 53 H -0.10 0.02 0.16 -0.55 8.60 8.14 2gaqA12 GLU 53 HA 0.26 -0.00 0.50 -0.75 4.29 4.30 2gaqA12 GLU 53 HB2 -0.31 0.05 0.22 -0.04 2.09 2.01 2gaqA12 GLU 53 HB3 0.43 0.15 0.23 -0.04 1.99 2.75 2gaqA12 GLU 53 HG2 -0.48 0.17 0.15 -0.04 2.34 2.13 2gaqA12 GLU 53 HG3 -0.02 -0.15 0.12 -0.04 2.34 2.26 2gaqA12 THR 54 H 0.02 0.55 -0.38 -0.55 8.28 7.92 2gaqA12 THR 54 HA -0.28 0.05 0.46 -0.75 4.39 3.86 2gaqA12 THR 54 HB -0.06 -0.12 -0.29 -0.04 4.32 3.81 2gaqA12 THR 54 HG23 -0.08 0.03 -0.04 -0.04 1.22 1.09 2gaqA12 SER 55 H -0.08 0.00 0.08 -0.55 8.46 7.91 2gaqA12 SER 55 HA -0.07 0.28 0.76 -0.75 4.49 4.71 2gaqA12 SER 55 HB2 -0.03 0.08 0.09 -0.04 3.95 4.05 2gaqA12 SER 55 HB3 -0.03 0.13 0.07 -0.04 3.93 4.06 2gaqA12 PHE 56 H -0.12 -0.03 0.07 -0.55 8.34 7.71 2gaqA12 PHE 56 HA -0.01 0.07 0.34 -0.75 4.62 4.27 2gaqA12 PHE 56 HB2 -0.02 0.10 0.08 -0.04 3.15 3.28 2gaqA12 PHE 56 HB3 -0.05 0.04 0.10 -0.04 3.06 3.10 2gaqA12 PHE 56 HD2 0.11 0.03 -0.00 -0.04 7.28 7.38 2gaqA12 PHE 56 HE2 0.29 0.05 -0.03 -0.04 7.38 7.65 2gaqA12 PHE 56 HZ 0.33 0.19 0.04 -0.04 7.32 7.83 2gaqA12 ASN 57 H -1.74 0.09 -0.03 -0.55 8.53 6.30 2gaqA12 ASN 57 HA -0.02 0.05 0.01 -0.75 4.76 4.04 2gaqA12 ASN 57 HB2 -0.12 0.13 0.01 -0.04 2.88 2.86 2gaqA12 ASN 57 HB3 -0.20 0.06 0.06 -0.04 2.79 2.66 2gaqA12 ASN 57 HD21 -0.13 0.10 -0.17 -0.04 7.03 6.78 2gaqA12 ASN 57 HD22 -0.18 -0.02 0.03 -0.04 7.74 7.53 2gaqA12 GLN 58 H -0.20 -0.12 -1.08 -0.55 8.47 6.52 2gaqA12 GLN 58 HA -0.05 0.11 0.49 -0.75 4.36 4.16 2gaqA12 GLN 58 HB2 -0.10 -0.07 -0.43 -0.04 2.15 1.51 2gaqA12 GLN 58 HB3 -0.04 0.05 -0.11 -0.04 2.02 1.88 2gaqA12 GLN 58 HG2 -0.06 -0.05 -0.05 -0.04 2.40 2.20 2gaqA12 GLN 58 HG3 -0.05 0.05 0.00 -0.04 2.39 2.35 2gaqA12 GLN 58 HE21 -0.02 0.00 -0.07 -0.04 6.97 6.84 2gaqA12 GLN 58 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2gaqA12 ALA 59 H 0.03 0.27 -0.04 -0.55 8.40 8.11 2gaqA12 ALA 59 HA 0.07 0.19 0.83 -0.75 4.34 4.67 2gaqA12 ALA 59 HB3 0.11 0.00 0.10 -0.04 1.41 1.59 2gaqA12 TYR 60 H 0.27 0.18 0.28 -0.55 8.29 8.48 2gaqA12 TYR 60 HA 0.01 0.07 0.34 -0.75 4.56 4.22 2gaqA12 TYR 60 HB2 0.02 -0.01 0.26 -0.04 3.06 3.29 2gaqA12 TYR 60 HB3 -0.03 -0.11 0.24 -0.04 2.98 3.04 2gaqA12 TYR 60 HD2 -0.13 -0.10 -0.04 -0.04 7.15 6.84 2gaqA12 TYR 60 HE2 -0.40 0.16 -0.06 -0.04 6.85 6.51 2gaqA12 GLY 61 H 0.09 0.66 -0.61 -0.55 8.43 8.01 2gaqA12 GLY 61 HA2 0.10 -0.05 0.12 -0.51 4.01 3.67 2gaqA12 GLY 61 HA3 0.05 0.21 0.16 -0.51 4.01 3.92 2gaqA12 ARG 62 H 0.02 0.10 -0.40 -0.55 8.46 7.63 2gaqA12 ARG 62 HA 0.01 0.13 0.51 -0.75 4.34 4.25 2gaqA12 ARG 62 HB2 -0.00 0.01 0.05 -0.04 1.90 1.92 2gaqA12 ARG 62 HB3 0.03 0.01 0.10 -0.04 1.80 1.90 2gaqA12 ARG 62 HG2 0.08 0.02 -0.02 -0.04 1.67 1.71 2gaqA12 ARG 62 HG3 0.05 -0.02 -0.19 -0.04 1.67 1.46 2gaqA12 ARG 62 HD2 0.02 0.03 -0.00 -0.04 3.22 3.23 2gaqA12 ARG 62 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.21 2gaqA12 ASP 63 H -0.00 0.29 -0.42 -0.55 8.40 7.72 2gaqA12 ASP 63 HA -0.06 0.13 0.26 -0.75 4.63 4.21 2gaqA12 ASP 63 HB2 0.03 0.18 0.17 -0.04 2.71 3.05 2gaqA12 ASP 63 HB3 -0.03 0.09 0.23 -0.04 2.70 2.95 2gaqA12 LEU 64 H -0.12 0.29 -0.07 -0.55 8.37 7.92 2gaqA12 LEU 64 HA -0.18 0.06 0.22 -0.75 4.35 3.70 2gaqA12 LEU 64 HB2 -0.39 0.07 -0.01 -0.04 1.64 1.27 2gaqA12 LEU 64 HB3 -0.34 0.02 0.07 -0.04 1.64 1.36 2gaqA12 LEU 64 HG -0.43 -0.13 -0.08 -0.04 1.64 0.96 2gaqA12 LEU 64 HD13 -0.30 0.03 -0.37 -0.04 0.93 0.26 2gaqA12 LEU 64 HD23 -1.64 0.00 -0.05 -0.04 0.89 -0.83 2gaqA12 MET 65 H -0.06 0.05 -0.57 -0.55 8.47 7.35 2gaqA12 MET 65 HA 0.06 0.07 0.23 -0.75 4.52 4.13 2gaqA12 MET 65 HB2 0.25 -0.11 -0.02 -0.04 2.15 2.23 2gaqA12 MET 65 HB3 0.06 0.19 -0.06 -0.04 2.03 2.18 2gaqA12 MET 65 HG2 0.08 0.03 -0.06 -0.04 2.63 2.64 2gaqA12 MET 65 HG3 0.21 -0.01 0.02 -0.04 2.56 2.73 2gaqA12 MET 65 HE3 0.06 0.01 0.00 -0.04 2.10 2.14 2gaqA12 GLU 66 H -0.15 0.25 -0.27 -0.55 8.60 7.89 2gaqA12 GLU 66 HA -0.24 0.01 0.30 -0.75 4.29 3.60 2gaqA12 GLU 66 HB2 -0.16 0.09 0.09 -0.04 2.09 2.08 2gaqA12 GLU 66 HB3 -0.30 -0.04 0.05 -0.04 1.99 1.67 2gaqA12 GLU 66 HG2 0.07 -0.04 -0.04 -0.04 2.34 2.29 2gaqA12 GLU 66 HG3 0.05 0.16 0.03 -0.04 2.34 2.54 2gaqA12 ALA 67 H -0.41 0.47 -0.37 -0.55 8.40 7.54 2gaqA12 ALA 67 HA -0.95 -0.00 0.17 -0.75 4.34 2.80 2gaqA12 ALA 67 HB3 -0.21 -0.05 -0.10 -0.04 1.41 1.01 2gaqA12 GLN 68 H -0.19 0.65 -0.21 -0.55 8.47 8.18 2gaqA12 GLN 68 HA 0.05 0.07 0.67 -0.75 4.36 4.40 2gaqA12 GLN 68 HB2 0.03 -0.08 -0.04 -0.04 2.15 2.02 2gaqA12 GLN 68 HB3 0.10 0.15 0.05 -0.04 2.02 2.27 2gaqA12 GLN 68 HG2 0.31 0.01 -0.11 -0.04 2.40 2.56 2gaqA12 GLN 68 HG3 0.18 -0.03 -0.20 -0.04 2.39 2.30 2gaqA12 GLN 68 HE21 0.05 0.00 -0.15 -0.04 6.97 6.83 2gaqA12 GLN 68 HE22 0.20 -0.06 -0.20 -0.04 7.69 7.59 2gaqA12 GLU 69 H -0.04 0.55 0.11 -0.55 8.60 8.67 2gaqA12 GLU 69 HA 0.26 0.01 0.43 -0.75 4.29 4.23 2gaqA12 GLU 69 HB2 0.07 0.18 0.12 -0.04 2.09 2.42 2gaqA12 GLU 69 HB3 0.04 -0.03 0.05 -0.04 1.99 2.02 2gaqA12 GLU 69 HG2 0.19 -0.09 0.04 -0.04 2.34 2.44 2gaqA12 GLU 69 HG3 0.17 0.00 0.11 -0.04 2.34 2.57 2gaqA12 TRP 70 H 0.01 0.43 -0.48 -0.55 7.97 7.38 2gaqA12 TRP 70 HA 0.08 -0.01 0.42 -0.75 4.62 4.35 2gaqA12 TRP 70 HB2 0.11 0.14 0.01 -0.04 3.23 3.44 2gaqA12 TRP 70 HB3 0.09 -0.17 0.12 -0.04 3.23 3.23 2gaqA12 TRP 70 HD1 0.07 -0.07 -0.14 -0.04 7.22 7.04 2gaqA12 TRP 70 HE1 0.05 -0.03 -0.03 -0.04 10.20 10.15 2gaqA12 TRP 70 HE3 0.08 -0.06 0.04 -0.04 7.59 7.60 2gaqA12 TRP 70 HZ2 0.04 -0.00 -0.05 -0.04 7.44 7.39 2gaqA12 TRP 70 HZ3 0.06 -0.05 0.00 -0.04 7.13 7.10 2gaqA12 TRP 70 HH2 0.04 -0.02 -0.05 -0.04 7.19 7.12 2gaqA12 CYS 71 H 0.23 0.81 -0.34 -0.55 8.50 8.64 2gaqA12 CYS 71 HA 0.22 0.10 0.35 -0.75 4.58 4.49 2gaqA12 CYS 71 HB2 0.01 -0.01 0.07 -0.04 2.97 3.00 2gaqA12 CYS 71 HB3 0.04 0.15 0.06 -0.04 2.97 3.18 2gaqA12 ARG 72 H 0.10 0.25 0.09 -0.55 8.46 8.34 2gaqA12 ARG 72 HA -0.01 0.07 0.19 -0.75 4.34 3.84 2gaqA12 ARG 72 HB2 0.06 0.03 0.13 -0.04 1.90 2.08 2gaqA12 ARG 72 HB3 0.01 0.03 0.04 -0.04 1.80 1.85 2gaqA12 ARG 72 HG2 0.00 0.01 0.06 -0.04 1.67 1.70 2gaqA12 ARG 72 HG3 0.04 0.01 0.06 -0.04 1.67 1.73 2gaqA12 ARG 72 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 2gaqA12 ARG 72 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 2gaqA12 LYS 73 H 0.12 0.08 -1.06 -0.55 8.42 7.00 2gaqA12 LYS 73 HA -0.01 0.10 0.58 -0.75 4.32 4.23 2gaqA12 LYS 73 HB2 0.11 0.01 0.03 -0.04 1.87 1.98 2gaqA12 LYS 73 HB3 0.04 0.01 0.07 -0.04 1.79 1.87 2gaqA12 LYS 73 HG2 -0.07 0.01 -0.14 -0.04 1.46 1.23 2gaqA12 LYS 73 HG3 -0.21 0.03 -0.05 -0.04 1.46 1.19 2gaqA12 LYS 73 HD2 -0.27 0.03 -0.03 -0.04 1.69 1.39 2gaqA12 LYS 73 HD3 -0.09 -0.04 0.00 -0.04 1.68 1.52 2gaqA12 LYS 73 HE2 -0.07 -0.01 0.00 -0.04 2.99 2.88 2gaqA12 LYS 73 HE3 -0.12 0.02 -0.03 -0.04 2.99 2.82 2gaqA12 TYR 74 H 0.23 0.70 0.13 -0.55 8.29 8.79 2gaqA12 TYR 74 HA 0.05 -0.10 0.20 -0.75 4.56 3.96 2gaqA12 TYR 74 HB2 0.16 -0.06 0.09 -0.04 3.06 3.21 2gaqA12 TYR 74 HB3 0.07 0.18 0.21 -0.04 2.98 3.39 2gaqA12 TYR 74 HD2 -0.06 -0.04 -0.02 -0.04 7.15 6.99 2gaqA12 TYR 74 HE2 -0.44 -0.01 -0.07 -0.04 6.85 6.29 2gaqA12 MET 75 H -0.18 0.62 -0.24 -0.55 8.47 8.13 2gaqA12 MET 75 HA -0.50 0.07 0.54 -0.75 4.52 3.88 2gaqA12 MET 75 HB2 -0.14 -0.01 -0.04 -0.04 2.15 1.93 2gaqA12 MET 75 HB3 -0.17 -0.01 -0.09 -0.04 2.03 1.72 2gaqA12 MET 75 HG2 -0.41 -0.00 -0.04 -0.04 2.63 2.13 2gaqA12 MET 75 HG3 -0.22 0.03 -0.06 -0.04 2.56 2.26 2gaqA12 MET 75 HE3 -0.10 -0.00 -0.04 -0.04 2.10 1.92 2gaqA12 LYS 76 H -0.09 0.25 -0.07 -0.55 8.42 7.95 2gaqA12 LYS 76 HA -0.08 0.11 0.59 -0.75 4.32 4.18 2gaqA12 LYS 76 HB2 -0.05 0.13 0.23 -0.04 1.87 2.14 2gaqA12 LYS 76 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.71 2gaqA12 LYS 76 HG2 -0.05 0.01 0.00 -0.04 1.46 1.37 2gaqA12 LYS 76 HG3 -0.05 -0.00 0.04 -0.04 1.46 1.40 2gaqA12 LYS 76 HD2 -0.03 0.01 0.04 -0.04 1.69 1.67 2gaqA12 LYS 76 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.61 2gaqA12 LYS 76 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2gaqA12 LYS 76 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.92 2gaqA12 SER 77 H -0.04 0.52 0.17 -0.55 8.46 8.56 2gaqA12 SER 77 HA -0.02 0.05 0.47 -0.75 4.49 4.24 2gaqA12 SER 77 HB2 -0.02 -0.03 0.14 -0.04 3.95 4.00 2gaqA12 SER 77 HB3 0.02 0.00 -0.00 -0.04 3.93 3.91 2gaqA12 GLY 78 H -0.07 0.19 -0.53 -0.55 8.43 7.48 2gaqA12 GLY 78 HA2 -0.02 0.31 0.33 -0.51 4.01 4.12 2gaqA12 GLY 78 HA3 -0.04 0.07 0.23 -0.51 4.01 3.75 2gaqA12 ASN 79 H 0.07 0.03 -0.57 -0.55 8.53 7.51 2gaqA12 ASN 79 HA 0.04 0.22 0.90 -0.75 4.76 5.16 2gaqA12 ASN 79 HB2 0.02 0.24 -0.10 -0.04 2.88 3.00 2gaqA12 ASN 79 HB3 0.03 -0.34 -0.11 -0.04 2.79 2.32 2gaqA12 ASN 79 HD21 0.00 0.30 0.00 -0.04 7.03 7.29 2gaqA12 ASN 79 HD22 0.00 -0.03 0.02 -0.04 7.74 7.70 2gaqA12 VAL 80 H 0.02 0.30 0.16 -0.55 8.24 8.17 2gaqA12 VAL 80 HA -0.02 0.04 0.33 -0.75 4.13 3.73 2gaqA12 VAL 80 HB -0.01 0.08 0.12 -0.04 2.12 2.27 2gaqA12 VAL 80 HG13 -0.08 -0.00 0.06 -0.04 0.97 0.91 2gaqA12 VAL 80 HG23 -0.05 0.04 0.07 -0.04 0.95 0.97 2gaqA12 LYS 81 H 0.04 0.09 -0.67 -0.55 8.42 7.32 2gaqA12 LYS 81 HA 0.04 0.04 0.25 -0.75 4.32 3.90 2gaqA12 LYS 81 HB2 0.03 0.03 0.00 -0.04 1.87 1.89 2gaqA12 LYS 81 HB3 0.02 0.06 0.03 -0.04 1.79 1.85 2gaqA12 LYS 81 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.38 2gaqA12 LYS 81 HG3 0.00 0.07 0.01 -0.04 1.46 1.50 2gaqA12 LYS 81 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 2gaqA12 LYS 81 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.56 2gaqA12 LYS 81 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2gaqA12 LYS 81 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 2gaqA12 ASP 82 H 0.12 0.50 -0.24 -0.55 8.40 8.23 2gaqA12 ASP 82 HA 0.31 0.10 0.63 -0.75 4.63 4.92 2gaqA12 ASP 82 HB2 0.25 0.09 0.09 -0.04 2.71 3.09 2gaqA12 ASP 82 HB3 0.34 0.10 0.03 -0.04 2.70 3.13 2gaqA12 LEU 83 H 0.08 0.19 -0.12 -0.55 8.37 7.97 2gaqA12 LEU 83 HA 0.07 0.06 0.30 -0.75 4.35 4.03 2gaqA12 LEU 83 HB2 -0.09 -0.05 0.14 -0.04 1.64 1.60 2gaqA12 LEU 83 HB3 -0.21 0.03 0.03 -0.04 1.64 1.45 2gaqA12 LEU 83 HG -0.56 -0.01 -0.03 -0.04 1.64 1.00 2gaqA12 LEU 83 HD13 -0.19 -0.00 -0.05 -0.04 0.93 0.65 2gaqA12 LEU 83 HD23 -0.18 0.02 -0.11 -0.04 0.89 0.59 2gaqA12 THR 84 H 0.04 0.89 0.08 -0.55 8.28 8.75 2gaqA12 THR 84 HA 0.04 0.02 0.29 -0.75 4.39 3.98 2gaqA12 THR 84 HB 0.01 -0.03 0.03 -0.04 4.32 4.29 2gaqA12 THR 84 HG23 0.06 0.03 -0.02 -0.04 1.22 1.26 2gaqA12 GLN 85 H 0.17 0.25 -0.35 -0.55 8.47 8.00 2gaqA12 GLN 85 HA 0.17 0.03 0.41 -0.75 4.36 4.22 2gaqA12 GLN 85 HB2 0.28 0.19 0.16 -0.04 2.15 2.74 2gaqA12 GLN 85 HB3 0.44 0.02 0.03 -0.04 2.02 2.47 2gaqA12 GLN 85 HG2 0.19 0.03 0.03 -0.04 2.40 2.60 2gaqA12 GLN 85 HG3 0.18 -0.04 0.05 -0.04 2.39 2.53 2gaqA12 GLN 85 HE21 0.07 0.06 0.03 -0.04 6.97 7.09 2gaqA12 GLN 85 HE22 0.06 -0.03 -0.02 -0.04 7.69 7.66 2gaqA12 ALA 86 H 0.23 0.74 0.07 -0.55 8.40 8.89 2gaqA12 ALA 86 HA 0.04 -0.10 0.34 -0.75 4.34 3.87 2gaqA12 ALA 86 HB3 0.11 0.03 0.11 -0.04 1.41 1.62 2gaqA12 TRP 87 H 0.40 0.59 -0.48 -0.55 7.97 7.93 2gaqA12 TRP 87 HA 0.11 -0.04 0.24 -0.75 4.62 4.17 2gaqA12 TRP 87 HB2 0.05 0.15 0.09 -0.04 3.23 3.49 2gaqA12 TRP 87 HB3 -0.02 0.08 0.15 -0.04 3.23 3.40 2gaqA12 TRP 87 HD1 -0.17 0.02 -0.01 -0.04 7.22 7.02 2gaqA12 TRP 87 HE1 -0.44 0.02 -0.00 -0.04 10.20 9.74 2gaqA12 TRP 87 HE3 0.21 0.03 -0.11 -0.04 7.59 7.68 2gaqA12 TRP 87 HZ2 -0.99 0.03 0.02 -0.04 7.44 6.46 2gaqA12 TRP 87 HZ3 0.35 -0.02 -0.04 -0.04 7.13 7.38 2gaqA12 TRP 87 HH2 -0.04 0.00 0.06 -0.04 7.19 7.17 2gaqA12 ASP 88 H 0.20 0.41 -0.09 -0.55 8.40 8.37 2gaqA12 ASP 88 HA 0.03 0.02 0.24 -0.75 4.63 4.17 2gaqA12 ASP 88 HB2 0.09 0.06 0.18 -0.04 2.71 2.99 2gaqA12 ASP 88 HB3 0.07 0.05 0.17 -0.04 2.70 2.95 2gaqA12 LEU 89 H 0.08 0.58 -0.06 -0.55 8.37 8.43 2gaqA12 LEU 89 HA 0.05 0.01 0.25 -0.75 4.35 3.91 2gaqA12 LEU 89 HB2 -0.04 0.07 -0.02 -0.04 1.64 1.61 2gaqA12 LEU 89 HB3 -0.08 -0.27 -0.13 -0.04 1.64 1.12 2gaqA12 LEU 89 HG 0.05 0.08 -0.01 -0.04 1.64 1.71 2gaqA12 LEU 89 HD13 -0.17 0.06 -0.04 -0.04 0.93 0.74 2gaqA12 LEU 89 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 2gaqA12 TYR 90 H 0.11 0.87 -0.05 -0.55 8.29 8.67 2gaqA12 TYR 90 HA -0.17 -0.10 0.51 -0.75 4.56 4.04 2gaqA12 TYR 90 HB2 -0.10 -0.05 0.08 -0.04 3.06 2.95 2gaqA12 TYR 90 HB3 -0.14 0.19 0.17 -0.04 2.98 3.16 2gaqA12 TYR 90 HD2 -0.36 -0.06 -0.01 -0.04 7.15 6.68 2gaqA12 TYR 90 HE2 -0.19 -0.02 -0.03 -0.04 6.85 6.57 2gaqA12 TYR 91 H -0.25 0.84 0.03 -0.55 8.29 8.35 2gaqA12 TYR 91 HA -0.63 -0.02 0.37 -0.75 4.56 3.53 2gaqA12 TYR 91 HB2 -0.80 0.08 0.16 -0.04 3.06 2.45 2gaqA12 TYR 91 HB3 -0.30 0.04 0.16 -0.04 2.98 2.83 2gaqA12 TYR 91 HD2 -0.53 -0.00 -0.03 -0.04 7.15 6.55 2gaqA12 TYR 91 HE2 -0.21 0.00 -0.03 -0.04 6.85 6.57 2gaqA12 HIS 92 H 0.09 0.81 -0.05 -0.55 8.41 8.72 2gaqA12 HIS 92 HA -0.05 0.01 0.32 -0.75 4.63 4.15 2gaqA12 HIS 92 HB2 -0.03 0.09 0.10 -0.04 3.26 3.39 2gaqA12 HIS 92 HB3 -0.06 0.00 0.15 -0.04 3.20 3.25 2gaqA12 HIS 92 HD2 -0.32 -0.03 -0.05 -0.04 6.97 6.53 2gaqA12 HIS 92 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 2gaqA12 VAL 93 H -0.00 0.42 -0.26 -0.55 8.24 7.85 2gaqA12 VAL 93 HA 0.06 -0.05 0.53 -0.75 4.13 3.92 2gaqA12 VAL 93 HB 0.00 0.04 0.24 -0.04 2.12 2.37 2gaqA12 VAL 93 HG13 -0.16 0.02 0.10 -0.04 0.97 0.89 2gaqA12 VAL 93 HG23 -0.03 -0.06 0.14 -0.04 0.95 0.96 2gaqA12 PHE 94 H -0.02 0.88 0.08 -0.55 8.34 8.73 2gaqA12 PHE 94 HA -0.15 -0.02 0.37 -0.75 4.62 4.06 2gaqA12 PHE 94 HB2 -0.57 0.02 -0.00 -0.04 3.15 2.55 2gaqA12 PHE 94 HB3 -0.52 0.21 0.13 -0.04 3.06 2.84 2gaqA12 PHE 94 HD2 -0.17 0.01 -0.06 -0.04 7.28 7.02 2gaqA12 PHE 94 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2gaqA12 PHE 94 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.25 2gaqA12 ARG 95 H -0.18 0.35 -0.38 -0.55 8.46 7.69 2gaqA12 ARG 95 HA -0.31 0.11 0.70 -0.75 4.34 4.08 2gaqA12 ARG 95 HB2 -0.18 0.14 0.11 -0.04 1.90 1.94 2gaqA12 ARG 95 HB3 -0.14 -0.01 0.02 -0.04 1.80 1.63 2gaqA12 ARG 95 HG2 -0.15 -0.03 0.06 -0.04 1.67 1.51 2gaqA12 ARG 95 HG3 -0.22 0.01 -0.03 -0.04 1.67 1.39 2gaqA12 ARG 95 HD2 -0.21 0.03 -0.01 -0.04 3.22 3.00 2gaqA12 ARG 95 HD3 -0.09 -0.01 0.01 -0.04 3.22 3.08 2gaqA12 ARG 96 H -0.21 0.21 -0.02 -0.55 8.46 7.90 2gaqA12 ARG 96 HA -0.31 0.04 0.40 -0.75 4.34 3.72 2gaqA12 ARG 96 HB2 -0.89 0.07 0.18 -0.04 1.90 1.23 2gaqA12 ARG 96 HB3 -0.28 -0.06 0.35 -0.04 1.80 1.77 2gaqA12 ARG 96 HG2 -0.60 -0.10 0.01 -0.04 1.67 0.94 2gaqA12 ARG 96 HG3 -0.30 0.00 -0.30 -0.04 1.67 1.03 2gaqA12 ARG 96 HD2 -0.84 0.04 0.05 -0.04 3.22 2.42 2gaqA12 ARG 96 HD3 -1.57 -0.03 0.02 -0.04 3.22 1.60 2gaqA12 ILE 97 H -0.22 0.52 0.20 -0.55 8.25 8.20 2gaqA12 ILE 97 HA 0.02 -0.06 0.41 -0.75 4.18 3.80 2gaqA12 ILE 97 HB -0.19 0.01 0.05 -0.04 1.89 1.71 2gaqA12 ILE 97 HG12 -0.62 -0.10 -0.12 -0.04 1.49 0.61 2gaqA12 ILE 97 HG13 -0.28 0.40 -0.16 -0.04 1.21 1.13 2gaqA12 ILE 97 HG23 -0.30 -0.05 0.06 -0.04 0.93 0.60 2gaqA12 ILE 97 HD13 -0.19 0.01 -0.35 -0.04 0.88 0.31 2gaqA12 SER 98 H -0.36 0.01 -1.09 -0.55 8.46 6.48 2gaqA12 SER 98 HA -1.57 -0.00 0.40 -0.75 4.49 2.56 2gaqA12 SER 98 HB2 -0.59 0.16 0.19 -0.04 3.95 3.67 2gaqA12 SER 98 HB3 -0.40 -0.06 -0.14 -0.04 3.93 3.28 2gaqA12 LYS 99 H -0.21 0.29 -0.03 -0.55 8.42 7.92 2gaqA12 LYS 99 HA 0.18 0.08 0.55 -0.75 4.32 4.38 2gaqA12 LYS 99 HB2 0.06 -0.02 0.11 -0.04 1.87 1.98 2gaqA12 LYS 99 HB3 0.06 0.12 -0.40 -0.04 1.79 1.53 2gaqA12 LYS 99 HG2 -0.05 -0.00 -0.07 -0.04 1.46 1.30 2gaqA12 LYS 99 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 2gaqA12 LYS 99 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 2gaqA12 LYS 99 HD3 0.10 0.02 -0.05 -0.04 1.68 1.71 2gaqA12 LYS 99 HE2 0.12 0.01 -0.04 -0.04 2.99 3.04 2gaqA12 LYS 99 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2gaqA12 GLN 100 H -0.07 0.46 0.15 -0.55 8.47 8.45 2gaqA12 GLN 100 HA -0.09 0.06 0.25 -0.75 4.36 3.83 2gaqA12 GLN 100 HB2 -0.17 0.04 0.23 -0.04 2.15 2.21 2gaqA12 GLN 100 HB3 -0.10 -0.03 0.12 -0.04 2.02 1.97 2gaqA12 GLN 100 HG2 -0.18 -0.05 0.05 -0.04 2.40 2.18 2gaqA12 GLN 100 HG3 -0.09 0.01 0.07 -0.04 2.39 2.33 2gaqA12 GLN 100 HE21 -0.06 -0.00 0.03 -0.04 6.97 6.90 2gaqA12 GLN 100 HE22 -0.05 -0.00 0.02 -0.04 7.69 7.61