============================================================================= 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 -0.863 -6.826 -7.870 -99.200 -91.000 TRP6 9 1.020 -2.917 -7.622 -7.104 -99.200 -91.000 HIS 10 0.900 7.660 -8.305 -2.531 -99.200 -91.000 TRP 13 1.040 1.609 -3.653 -1.846 -99.200 -91.000 TRP6 13 1.020 1.128 -4.667 0.190 -99.200 -91.000 HIS 14 0.900 11.096 -2.998 -1.771 -99.200 -91.000 TYR 24 0.840 2.086 11.620 6.657 -99.200 -91.000 PHE 25 1.000 10.660 10.830 5.438 -99.200 -91.000 PHE 34 1.000 -6.975 9.967 -2.112 -99.200 -91.000 HIS 41 0.900 -5.540 3.052 -1.615 -99.200 -91.000 PHE 56 1.000 -1.363 -7.826 -0.259 -99.200 -91.000 TYR 60 0.840 2.978 -8.116 7.975 -99.200 -91.000 TRP 70 1.040 -6.781 5.120 5.215 -99.200 -91.000 TRP6 70 1.020 -6.035 4.750 3.045 -99.200 -91.000 TYR 74 0.840 -6.916 7.553 0.831 -99.200 -91.000 TRP 87 1.040 0.823 8.422 7.036 -99.200 -91.000 TRP6 87 1.020 1.531 7.908 4.872 -99.200 -91.000 TYR 90 0.840 -0.094 2.808 3.425 -99.200 -91.000 TYR 91 0.840 8.520 3.420 9.630 -99.200 -91.000 HIS 92 0.900 4.059 -3.810 12.195 -99.200 -91.000 PHE 94 1.000 10.124 1.784 4.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gaqA16 GLU 1 HA -0.05 -0.06 0.10 -0.75 4.29 3.53 2gaqA16 GLU 1 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 2gaqA16 GLU 1 HB3 -0.03 0.02 0.05 -0.04 1.99 1.99 2gaqA16 GLU 1 HG2 -0.01 0.00 -0.06 -0.04 2.34 2.23 2gaqA16 GLU 1 HG3 -0.01 -0.02 -0.07 -0.04 2.34 2.20 2gaqA16 LEU 2 H -0.03 0.40 -0.00 -0.55 8.37 8.19 2gaqA16 LEU 2 HA -0.02 -0.21 0.58 -0.75 4.35 3.95 2gaqA16 LEU 2 HB2 -0.00 -0.37 0.01 -0.04 1.64 1.23 2gaqA16 LEU 2 HB3 -0.01 0.22 -0.31 -0.04 1.64 1.51 2gaqA16 LEU 2 HG -0.01 0.06 -0.23 -0.04 1.64 1.42 2gaqA16 LEU 2 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.75 2gaqA16 LEU 2 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 2gaqA16 ILE 3 H -0.03 -0.07 0.13 -0.55 8.25 7.73 2gaqA16 ILE 3 HA -0.03 0.31 0.88 -0.75 4.18 4.58 2gaqA16 ILE 3 HB -0.04 -0.15 0.18 -0.04 1.89 1.83 2gaqA16 ILE 3 HG12 -0.05 -0.00 0.01 -0.04 1.49 1.40 2gaqA16 ILE 3 HG13 -0.04 0.15 0.00 -0.04 1.21 1.28 2gaqA16 ILE 3 HG23 -0.03 0.03 -0.02 -0.04 0.93 0.86 2gaqA16 ILE 3 HD13 -0.05 -0.05 -0.23 -0.04 0.88 0.51 2gaqA16 ARG 4 H -0.02 -0.14 0.19 -0.55 8.46 7.94 2gaqA16 ARG 4 HA -0.01 0.26 0.66 -0.75 4.34 4.50 2gaqA16 ARG 4 HB2 -0.01 -0.15 0.19 -0.04 1.90 1.89 2gaqA16 ARG 4 HB3 0.00 0.10 0.05 -0.04 1.80 1.91 2gaqA16 ARG 4 HG2 -0.02 -0.02 -0.13 -0.04 1.67 1.46 2gaqA16 ARG 4 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 2gaqA16 ARG 4 HD2 -0.00 0.02 0.01 -0.04 3.22 3.21 2gaqA16 ARG 4 HD3 -0.00 0.03 0.05 -0.04 3.22 3.26 2gaqA16 VAL 5 H -0.00 -0.19 0.18 -0.55 8.24 7.67 2gaqA16 VAL 5 HA 0.01 0.24 0.56 -0.75 4.13 4.19 2gaqA16 VAL 5 HB 0.01 0.18 -0.29 -0.04 2.12 1.97 2gaqA16 VAL 5 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 2gaqA16 VAL 5 HG23 0.01 0.03 0.09 -0.04 0.95 1.05 2gaqA16 ALA 6 H -0.00 0.01 0.13 -0.55 8.40 8.00 2gaqA16 ALA 6 HA -0.00 -0.01 0.39 -0.75 4.34 3.97 2gaqA16 ALA 6 HB3 0.02 0.09 0.10 -0.04 1.41 1.58 2gaqA16 ILE 7 H 0.02 -0.15 -0.62 -0.55 8.25 6.95 2gaqA16 ILE 7 HA 0.06 0.13 0.26 -0.75 4.18 3.88 2gaqA16 ILE 7 HB 0.04 0.06 0.06 -0.04 1.89 2.02 2gaqA16 ILE 7 HG12 0.08 -0.02 0.01 -0.04 1.49 1.53 2gaqA16 ILE 7 HG13 0.11 0.16 -0.10 -0.04 1.21 1.34 2gaqA16 ILE 7 HG23 0.01 -0.11 0.10 -0.04 0.93 0.89 2gaqA16 ILE 7 HD13 0.11 -0.00 0.01 -0.04 0.88 0.96 2gaqA16 LEU 8 H -0.01 -0.08 -0.05 -0.55 8.37 7.68 2gaqA16 LEU 8 HA -0.11 -0.05 0.28 -0.75 4.35 3.72 2gaqA16 LEU 8 HB2 0.03 0.30 -0.46 -0.04 1.64 1.47 2gaqA16 LEU 8 HB3 0.08 -0.25 0.15 -0.04 1.64 1.58 2gaqA16 LEU 8 HG -0.06 0.16 -0.05 -0.04 1.64 1.66 2gaqA16 LEU 8 HD13 -0.11 -0.06 -0.13 -0.04 0.93 0.59 2gaqA16 LEU 8 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.71 2gaqA16 TRP 9 H 0.12 -0.08 0.18 -0.55 7.97 7.64 2gaqA16 TRP 9 HA -0.04 0.25 0.75 -0.75 4.62 4.84 2gaqA16 TRP 9 HB2 -0.08 -0.15 0.15 -0.04 3.23 3.11 2gaqA16 TRP 9 HB3 -0.22 0.08 0.06 -0.04 3.23 3.11 2gaqA16 TRP 9 HD1 0.01 0.24 0.01 -0.04 7.22 7.44 2gaqA16 TRP 9 HE1 0.03 -0.02 -0.01 -0.04 10.20 10.15 2gaqA16 TRP 9 HE3 0.12 -0.07 0.05 -0.04 7.59 7.65 2gaqA16 TRP 9 HZ2 0.04 -0.06 -0.02 -0.04 7.44 7.37 2gaqA16 TRP 9 HZ3 0.13 -0.05 -0.26 -0.04 7.13 6.91 2gaqA16 TRP 9 HH2 0.06 -0.03 -0.27 -0.04 7.19 6.91 2gaqA16 HIS 10 H 0.12 -0.02 0.19 -0.55 8.41 8.15 2gaqA16 HIS 10 HA -0.20 0.05 0.30 -0.75 4.63 4.02 2gaqA16 HIS 10 HB2 -0.13 -0.05 0.14 -0.04 3.26 3.18 2gaqA16 HIS 10 HB3 -0.07 -0.09 0.19 -0.04 3.20 3.19 2gaqA16 HIS 10 HD2 -0.08 -0.12 0.04 -0.04 6.97 6.76 2gaqA16 HIS 10 HE1 -0.07 0.05 -0.03 -0.04 7.75 7.66 2gaqA16 GLU 11 H 0.18 -0.00 -0.29 -0.55 8.60 7.94 2gaqA16 GLU 11 HA 0.03 0.11 0.41 -0.75 4.29 4.09 2gaqA16 GLU 11 HB2 0.12 0.33 0.19 -0.04 2.09 2.68 2gaqA16 GLU 11 HB3 0.10 -0.00 0.11 -0.04 1.99 2.16 2gaqA16 GLU 11 HG2 0.28 -0.29 0.04 -0.04 2.34 2.33 2gaqA16 GLU 11 HG3 0.10 0.26 -0.06 -0.04 2.34 2.61 2gaqA16 MET 12 H 0.13 0.20 -0.18 -0.55 8.47 8.08 2gaqA16 MET 12 HA 0.08 0.00 0.28 -0.75 4.52 4.13 2gaqA16 MET 12 HB2 0.07 -0.02 0.05 -0.04 2.15 2.21 2gaqA16 MET 12 HB3 0.12 0.07 0.07 -0.04 2.03 2.25 2gaqA16 MET 12 HG2 0.18 0.37 0.01 -0.04 2.63 3.14 2gaqA16 MET 12 HG3 0.11 -0.06 -0.22 -0.04 2.56 2.35 2gaqA16 MET 12 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 2gaqA16 TRP 13 H 0.25 0.33 -0.49 -0.55 7.97 7.51 2gaqA16 TRP 13 HA -0.17 -0.03 0.43 -0.75 4.62 4.10 2gaqA16 TRP 13 HB2 -0.17 0.18 0.17 -0.04 3.23 3.37 2gaqA16 TRP 13 HB3 -0.21 -0.03 -0.01 -0.04 3.23 2.94 2gaqA16 TRP 13 HD1 -0.22 0.02 -0.17 -0.04 7.22 6.81 2gaqA16 TRP 13 HE1 -0.47 0.11 -0.10 -0.04 10.20 9.70 2gaqA16 TRP 13 HE3 -0.15 0.08 -0.01 -0.04 7.59 7.46 2gaqA16 TRP 13 HZ2 -1.42 0.08 -0.07 -0.04 7.44 5.99 2gaqA16 TRP 13 HZ3 -0.06 -0.02 0.02 -0.04 7.13 7.02 2gaqA16 TRP 13 HH2 -0.43 -0.10 -0.01 -0.04 7.19 6.61 2gaqA16 HIS 14 H 0.08 0.50 -0.10 -0.55 8.41 8.34 2gaqA16 HIS 14 HA -0.17 0.06 0.29 -0.75 4.63 4.04 2gaqA16 HIS 14 HB2 -0.10 0.32 0.32 -0.04 3.26 3.76 2gaqA16 HIS 14 HB3 -0.08 -0.10 0.19 -0.04 3.20 3.17 2gaqA16 HIS 14 HD2 -0.31 -0.07 0.06 -0.04 6.97 6.61 2gaqA16 HIS 14 HE1 -0.07 -0.02 0.12 -0.04 7.75 7.73 2gaqA16 GLU 15 H 0.05 0.27 0.04 -0.55 8.60 8.41 2gaqA16 GLU 15 HA -0.01 -0.02 0.50 -0.75 4.29 4.01 2gaqA16 GLU 15 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.06 2gaqA16 GLU 15 HB3 -0.03 0.04 0.10 -0.04 1.99 2.06 2gaqA16 GLU 15 HG2 0.02 0.07 0.08 -0.04 2.34 2.48 2gaqA16 GLU 15 HG3 0.02 0.07 0.04 -0.04 2.34 2.43 2gaqA16 GLY 16 H 0.01 0.70 -0.09 -0.55 8.43 8.51 2gaqA16 GLY 16 HA2 -0.04 -0.04 0.37 -0.51 4.01 3.79 2gaqA16 GLY 16 HA3 -0.07 0.13 0.31 -0.51 4.01 3.87 2gaqA16 LEU 17 H -0.12 0.71 -0.30 -0.55 8.37 8.11 2gaqA16 LEU 17 HA -0.27 -0.00 0.63 -0.75 4.35 3.96 2gaqA16 LEU 17 HB2 -0.15 0.27 0.17 -0.04 1.64 1.90 2gaqA16 LEU 17 HB3 -0.03 -0.07 0.09 -0.04 1.64 1.59 2gaqA16 LEU 17 HG -0.80 -0.01 -0.02 -0.04 1.64 0.77 2gaqA16 LEU 17 HD13 -0.47 -0.01 0.03 -0.04 0.93 0.44 2gaqA16 LEU 17 HD23 -1.35 -0.01 -0.01 -0.04 0.89 -0.52 2gaqA16 GLU 18 H 0.03 0.41 0.00 -0.55 8.60 8.50 2gaqA16 GLU 18 HA 0.18 0.00 0.26 -0.75 4.29 3.97 2gaqA16 GLU 18 HB2 0.09 0.18 0.16 -0.04 2.09 2.49 2gaqA16 GLU 18 HB3 0.03 -0.04 0.26 -0.04 1.99 2.19 2gaqA16 GLU 18 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.24 2gaqA16 GLU 18 HG3 0.11 -0.05 0.05 -0.04 2.34 2.40 2gaqA16 GLU 19 H 0.03 0.94 0.21 -0.55 8.60 9.23 2gaqA16 GLU 19 HA 0.04 -0.02 0.27 -0.75 4.29 3.83 2gaqA16 GLU 19 HB2 0.02 -0.03 0.10 -0.04 2.09 2.13 2gaqA16 GLU 19 HB3 0.02 0.10 0.03 -0.04 1.99 2.10 2gaqA16 GLU 19 HG2 0.03 0.01 -0.03 -0.04 2.34 2.31 2gaqA16 GLU 19 HG3 0.05 -0.03 -0.09 -0.04 2.34 2.23 2gaqA16 ALA 20 H 0.07 0.24 -0.76 -0.55 8.40 7.41 2gaqA16 ALA 20 HA 0.20 -0.05 0.62 -0.75 4.34 4.35 2gaqA16 ALA 20 HB3 0.13 0.04 0.08 -0.04 1.41 1.62 2gaqA16 SER 21 H 0.24 0.95 0.17 -0.55 8.46 9.27 2gaqA16 SER 21 HA 0.22 -0.04 0.36 -0.75 4.49 4.28 2gaqA16 SER 21 HB2 0.16 -0.08 0.10 -0.04 3.95 4.09 2gaqA16 SER 21 HB3 0.39 0.06 0.13 -0.04 3.93 4.47 2gaqA16 ARG 22 H 0.11 0.82 -0.24 -0.55 8.46 8.60 2gaqA16 ARG 22 HA 0.06 -0.04 0.22 -0.75 4.34 3.83 2gaqA16 ARG 22 HB2 -0.03 0.07 -0.02 -0.04 1.90 1.88 2gaqA16 ARG 22 HB3 0.04 0.08 0.01 -0.04 1.80 1.89 2gaqA16 ARG 22 HG2 0.01 0.01 -0.16 -0.04 1.67 1.49 2gaqA16 ARG 22 HG3 -0.07 -0.07 -0.01 -0.04 1.67 1.47 2gaqA16 ARG 22 HD2 -0.04 0.01 -0.10 -0.04 3.22 3.05 2gaqA16 ARG 22 HD3 -0.03 0.01 -0.07 -0.04 3.22 3.09 2gaqA16 LEU 23 H 0.15 0.39 -0.21 -0.55 8.37 8.15 2gaqA16 LEU 23 HA 0.11 0.01 0.27 -0.75 4.35 3.99 2gaqA16 LEU 23 HB2 0.20 0.22 0.27 -0.04 1.64 2.29 2gaqA16 LEU 23 HB3 0.21 -0.01 0.17 -0.04 1.64 1.97 2gaqA16 LEU 23 HG 0.13 -0.19 -0.04 -0.04 1.64 1.50 2gaqA16 LEU 23 HD13 0.09 0.00 0.13 -0.04 0.93 1.12 2gaqA16 LEU 23 HD23 0.08 0.13 0.05 -0.04 0.89 1.11 2gaqA16 TYR 24 H 0.19 0.33 -0.71 -0.55 8.29 7.55 2gaqA16 TYR 24 HA 0.01 -0.04 0.80 -0.75 4.56 4.58 2gaqA16 TYR 24 HB2 0.28 -0.06 -0.09 -0.04 3.06 3.15 2gaqA16 TYR 24 HB3 -0.71 0.17 0.08 -0.04 2.98 2.48 2gaqA16 TYR 24 HD2 -0.63 0.01 -0.07 -0.04 7.15 6.42 2gaqA16 TYR 24 HE2 -0.37 -0.02 -0.04 -0.04 6.85 6.38 2gaqA16 PHE 25 H 0.06 0.82 0.32 -0.55 8.34 8.99 2gaqA16 PHE 25 HA -0.31 -0.00 0.32 -0.75 4.62 3.87 2gaqA16 PHE 25 HB2 -0.13 0.06 -0.11 -0.04 3.15 2.93 2gaqA16 PHE 25 HB3 -0.09 -0.05 0.15 -0.04 3.06 3.02 2gaqA16 PHE 25 HD2 -0.11 0.00 -0.19 -0.04 7.28 6.94 2gaqA16 PHE 25 HE2 -0.07 -0.00 -0.06 -0.04 7.38 7.20 2gaqA16 PHE 25 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.18 2gaqA16 GLY 26 H 0.17 0.31 -0.05 -0.55 8.43 8.31 2gaqA16 GLY 26 HA2 -0.10 0.13 0.50 -0.51 4.01 4.03 2gaqA16 GLY 26 HA3 0.10 0.01 0.34 -0.51 4.01 3.94 2gaqA16 GLU 27 H -0.00 0.09 -0.29 -0.55 8.60 7.85 2gaqA16 GLU 27 HA 0.02 0.18 0.78 -0.75 4.29 4.51 2gaqA16 GLU 27 HB2 0.07 0.07 -0.02 -0.04 2.09 2.17 2gaqA16 GLU 27 HB3 0.07 -0.01 0.04 -0.04 1.99 2.05 2gaqA16 GLU 27 HG2 0.05 -0.04 0.03 -0.04 2.34 2.34 2gaqA16 GLU 27 HG3 0.03 0.08 0.07 -0.04 2.34 2.48 2gaqA16 ARG 28 H -0.08 0.16 -0.04 -0.55 8.46 7.95 2gaqA16 ARG 28 HA -0.04 0.01 0.34 -0.75 4.34 3.90 2gaqA16 ARG 28 HB2 -0.03 0.10 -0.24 -0.04 1.90 1.70 2gaqA16 ARG 28 HB3 -0.02 -0.03 0.19 -0.04 1.80 1.90 2gaqA16 ARG 28 HG2 -0.13 -0.01 0.04 -0.04 1.67 1.53 2gaqA16 ARG 28 HG3 -0.15 0.02 -0.07 -0.04 1.67 1.43 2gaqA16 ARG 28 HD2 -0.10 0.03 -0.07 -0.04 3.22 3.04 2gaqA16 ARG 28 HD3 -0.05 0.02 -0.12 -0.04 3.22 3.03 2gaqA16 ASN 29 H 0.09 0.56 -0.40 -0.55 8.53 8.23 2gaqA16 ASN 29 HA 0.09 0.15 0.94 -0.75 4.76 5.19 2gaqA16 ASN 29 HB2 0.05 0.28 -0.02 -0.04 2.88 3.16 2gaqA16 ASN 29 HB3 0.09 -0.03 0.22 -0.04 2.79 3.03 2gaqA16 ASN 29 HD21 0.04 0.11 0.05 -0.04 7.03 7.18 2gaqA16 ASN 29 HD22 0.03 -0.01 0.04 -0.04 7.74 7.77 2gaqA16 VAL 30 H 0.21 0.28 -0.14 -0.55 8.24 8.04 2gaqA16 VAL 30 HA 0.40 0.05 0.35 -0.75 4.13 4.17 2gaqA16 VAL 30 HB 0.22 0.07 0.06 -0.04 2.12 2.43 2gaqA16 VAL 30 HG13 0.35 0.01 -0.03 -0.04 0.97 1.26 2gaqA16 VAL 30 HG23 0.46 0.01 -0.01 -0.04 0.95 1.37 2gaqA16 LYS 31 H 0.13 0.05 -0.40 -0.55 8.42 7.65 2gaqA16 LYS 31 HA 0.05 0.10 0.35 -0.75 4.32 4.07 2gaqA16 LYS 31 HB2 -0.02 0.05 0.08 -0.04 1.87 1.94 2gaqA16 LYS 31 HB3 0.04 -0.03 0.10 -0.04 1.79 1.86 2gaqA16 LYS 31 HG2 -0.03 0.03 -0.00 -0.04 1.46 1.42 2gaqA16 LYS 31 HG3 0.02 0.01 -0.15 -0.04 1.46 1.29 2gaqA16 LYS 31 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 2gaqA16 LYS 31 HD3 -0.15 0.00 0.08 -0.04 1.68 1.57 2gaqA16 LYS 31 HE2 -0.12 0.01 0.01 -0.04 2.99 2.85 2gaqA16 LYS 31 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.87 2gaqA16 GLY 32 H 0.13 0.24 -0.17 -0.55 8.43 8.09 2gaqA16 GLY 32 HA2 0.10 0.05 0.36 -0.51 4.01 4.01 2gaqA16 GLY 32 HA3 0.12 0.09 0.38 -0.51 4.01 4.10 2gaqA16 MET 33 H 0.24 0.35 0.00 -0.55 8.47 8.51 2gaqA16 MET 33 HA 0.19 0.01 0.36 -0.75 4.52 4.33 2gaqA16 MET 33 HB2 0.35 -0.09 0.07 -0.04 2.15 2.44 2gaqA16 MET 33 HB3 0.37 0.20 0.18 -0.04 2.03 2.73 2gaqA16 MET 33 HG2 0.42 -0.08 0.07 -0.04 2.63 3.00 2gaqA16 MET 33 HG3 0.39 0.16 -0.05 -0.04 2.56 3.03 2gaqA16 MET 33 HE3 0.35 0.00 -0.11 -0.04 2.10 2.29 2gaqA16 PHE 34 H 0.36 0.35 -0.63 -0.55 8.34 7.87 2gaqA16 PHE 34 HA 0.32 -0.04 0.25 -0.75 4.62 4.39 2gaqA16 PHE 34 HB2 0.06 0.19 0.18 -0.04 3.15 3.54 2gaqA16 PHE 34 HB3 0.03 0.13 0.14 -0.04 3.06 3.32 2gaqA16 PHE 34 HD2 -0.11 0.00 -0.03 -0.04 7.28 7.10 2gaqA16 PHE 34 HE2 -0.69 0.12 -0.03 -0.04 7.38 6.73 2gaqA16 PHE 34 HZ -0.72 -0.07 -0.03 -0.04 7.32 6.46 2gaqA16 GLU 35 H 0.21 0.64 -0.28 -0.55 8.60 8.62 2gaqA16 GLU 35 HA 0.15 0.03 0.41 -0.75 4.29 4.12 2gaqA16 GLU 35 HB2 0.10 0.02 0.12 -0.04 2.09 2.29 2gaqA16 GLU 35 HB3 0.09 0.07 0.11 -0.04 1.99 2.22 2gaqA16 GLU 35 HG2 0.05 -0.02 -0.01 -0.04 2.34 2.32 2gaqA16 GLU 35 HG3 0.06 -0.03 0.12 -0.04 2.34 2.45 2gaqA16 VAL 36 H 0.10 0.26 -0.05 -0.55 8.24 7.99 2gaqA16 VAL 36 HA 0.01 0.09 0.67 -0.75 4.13 4.15 2gaqA16 VAL 36 HB 0.05 0.00 -0.02 -0.04 2.12 2.11 2gaqA16 VAL 36 HG13 0.05 0.02 -0.16 -0.04 0.97 0.84 2gaqA16 VAL 36 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 2gaqA16 LEU 37 H 0.01 0.82 0.14 -0.55 8.37 8.80 2gaqA16 LEU 37 HA -0.31 0.01 0.51 -0.75 4.35 3.81 2gaqA16 LEU 37 HB2 0.03 0.16 0.05 -0.04 1.64 1.83 2gaqA16 LEU 37 HB3 -0.15 0.00 -0.08 -0.04 1.64 1.38 2gaqA16 LEU 37 HG 0.12 -0.00 -0.07 -0.04 1.64 1.65 2gaqA16 LEU 37 HD13 -0.36 -0.03 -0.09 -0.04 0.93 0.42 2gaqA16 LEU 37 HD23 -0.31 -0.01 -0.06 -0.04 0.89 0.47 2gaqA16 GLU 38 H -0.02 0.31 -0.32 -0.55 8.60 8.03 2gaqA16 GLU 38 HA 0.07 -0.03 0.31 -0.75 4.29 3.88 2gaqA16 GLU 38 HB2 0.13 0.11 0.29 -0.04 2.09 2.57 2gaqA16 GLU 38 HB3 0.08 -0.06 0.05 -0.04 1.99 2.02 2gaqA16 GLU 38 HG2 0.34 -0.07 0.09 -0.04 2.34 2.66 2gaqA16 GLU 38 HG3 0.36 -0.01 0.03 -0.04 2.34 2.68 2gaqA16 PRO 39 HA -0.03 0.01 0.40 -0.51 4.44 4.31 2gaqA16 PRO 39 HB2 -0.04 -0.02 0.07 -0.04 2.28 2.25 2gaqA16 PRO 39 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2gaqA16 PRO 39 HG2 -0.06 0.17 0.07 -0.04 2.03 2.17 2gaqA16 PRO 39 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 2gaqA16 PRO 39 HD2 -0.07 -0.04 -0.79 -0.04 3.68 2.74 2gaqA16 PRO 39 HD3 0.01 0.20 0.07 -0.04 3.65 3.89 2gaqA16 LEU 40 H -0.23 0.33 -0.46 -0.55 8.37 7.47 2gaqA16 LEU 40 HA -0.18 -0.05 0.09 -0.75 4.35 3.46 2gaqA16 LEU 40 HB2 -0.36 0.10 0.08 -0.04 1.64 1.42 2gaqA16 LEU 40 HB3 -0.25 -0.09 0.01 -0.04 1.64 1.26 2gaqA16 LEU 40 HG -0.14 0.13 0.08 -0.04 1.64 1.68 2gaqA16 LEU 40 HD13 -0.24 -0.07 -0.12 -0.04 0.93 0.47 2gaqA16 LEU 40 HD23 -0.01 -0.03 -0.14 -0.04 0.89 0.67 2gaqA16 HIS 41 H -0.32 0.54 -0.40 -0.55 8.41 7.68 2gaqA16 HIS 41 HA -0.04 0.04 0.55 -0.75 4.63 4.43 2gaqA16 HIS 41 HB2 0.02 0.21 0.15 -0.04 3.26 3.60 2gaqA16 HIS 41 HB3 0.03 -0.06 0.06 -0.04 3.20 3.19 2gaqA16 HIS 41 HD2 0.01 -0.04 -0.11 -0.04 6.97 6.79 2gaqA16 HIS 41 HE1 -0.05 -0.01 -0.07 -0.04 7.75 7.57 2gaqA16 ALA 42 H -0.02 0.38 -0.02 -0.55 8.40 8.20 2gaqA16 ALA 42 HA 0.03 0.07 0.44 -0.75 4.34 4.12 2gaqA16 ALA 42 HB3 0.02 0.02 0.14 -0.04 1.41 1.56 2gaqA16 MET 43 H -0.16 0.94 0.24 -0.55 8.47 8.95 2gaqA16 MET 43 HA -0.38 0.02 0.35 -0.75 4.52 3.75 2gaqA16 MET 43 HB2 -0.35 0.09 -0.17 -0.04 2.15 1.68 2gaqA16 MET 43 HB3 -0.92 -0.06 -0.02 -0.04 2.03 0.99 2gaqA16 MET 43 HG2 -0.09 0.01 0.06 -0.04 2.63 2.56 2gaqA16 MET 43 HG3 -0.11 -0.02 -0.05 -0.04 2.56 2.34 2gaqA16 MET 43 HE3 0.10 -0.00 -0.01 -0.04 2.10 2.15 2gaqA16 MET 44 H -0.23 0.17 -0.88 -0.55 8.47 6.99 2gaqA16 MET 44 HA -0.32 0.08 0.50 -0.75 4.52 4.03 2gaqA16 MET 44 HB2 -0.06 0.48 0.01 -0.04 2.15 2.53 2gaqA16 MET 44 HB3 0.08 -0.05 0.02 -0.04 2.03 2.03 2gaqA16 MET 44 HG2 0.21 -0.03 -0.06 -0.04 2.63 2.72 2gaqA16 MET 44 HG3 -0.13 -0.13 0.03 -0.04 2.56 2.29 2gaqA16 MET 44 HE3 -0.10 -0.02 -0.25 -0.04 2.10 1.69 2gaqA16 GLU 45 H -0.04 0.30 -0.11 -0.55 8.60 8.20 2gaqA16 GLU 45 HA 0.11 0.11 0.66 -0.75 4.29 4.41 2gaqA16 GLU 45 HB2 0.06 0.25 0.08 -0.04 2.09 2.44 2gaqA16 GLU 45 HB3 0.06 -0.05 0.15 -0.04 1.99 2.11 2gaqA16 GLU 45 HG2 0.07 -0.01 -0.02 -0.04 2.34 2.34 2gaqA16 GLU 45 HG3 0.07 -0.02 0.03 -0.04 2.34 2.38 2gaqA16 ARG 46 H 0.07 0.64 0.28 -0.55 8.46 8.90 2gaqA16 ARG 46 HA 0.11 -0.01 0.33 -0.75 4.34 4.02 2gaqA16 ARG 46 HB2 0.12 0.09 0.14 -0.04 1.90 2.21 2gaqA16 ARG 46 HB3 0.30 0.04 0.02 -0.04 1.80 2.12 2gaqA16 ARG 46 HG2 0.10 -0.03 0.07 -0.04 1.67 1.77 2gaqA16 ARG 46 HG3 0.14 -0.06 -0.01 -0.04 1.67 1.70 2gaqA16 ARG 46 HD2 0.17 0.04 -0.14 -0.04 3.22 3.25 2gaqA16 ARG 46 HD3 0.12 0.05 0.00 -0.04 3.22 3.35 2gaqA16 GLY 47 H 0.36 -0.05 -0.60 -0.55 8.43 7.60 2gaqA16 GLY 47 HA2 0.22 0.02 0.15 -0.51 4.01 3.89 2gaqA16 GLY 47 HA3 0.14 0.20 0.70 -0.51 4.01 4.54 2gaqA16 PRO 48 HA -0.39 -0.02 0.48 -0.51 4.44 4.01 2gaqA16 PRO 48 HB2 -0.15 -0.01 -0.26 -0.04 2.28 1.83 2gaqA16 PRO 48 HB3 -0.12 0.09 -0.05 -0.04 2.02 1.91 2gaqA16 PRO 48 HG2 -0.03 0.10 -0.04 -0.04 2.03 2.02 2gaqA16 PRO 48 HG3 -0.04 0.00 -0.03 -0.04 2.03 1.92 2gaqA16 PRO 48 HD2 0.07 0.15 0.18 -0.04 3.68 4.03 2gaqA16 PRO 48 HD3 0.14 0.11 0.08 -0.04 3.65 3.93 2gaqA16 GLN 49 H -0.36 -0.13 -0.01 -0.55 8.47 7.43 2gaqA16 GLN 49 HA -0.09 0.28 0.71 -0.75 4.36 4.50 2gaqA16 GLN 49 HB2 -0.15 0.13 0.01 -0.04 2.15 2.10 2gaqA16 GLN 49 HB3 -0.25 -0.21 0.18 -0.04 2.02 1.70 2gaqA16 GLN 49 HG2 -0.11 -0.09 0.02 -0.04 2.40 2.19 2gaqA16 GLN 49 HG3 -0.09 0.09 -0.14 -0.04 2.39 2.21 2gaqA16 GLN 49 HE21 -0.04 0.06 -0.01 -0.04 6.97 6.94 2gaqA16 GLN 49 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 2gaqA16 THR 50 H -0.19 -0.02 0.09 -0.55 8.28 7.61 2gaqA16 THR 50 HA -0.09 0.18 0.33 -0.75 4.39 4.05 2gaqA16 THR 50 HB -0.10 0.11 0.10 -0.04 4.32 4.39 2gaqA16 THR 50 HG23 -0.17 -0.07 0.14 -0.04 1.22 1.08 2gaqA16 LEU 51 H -0.13 -0.00 0.01 -0.55 8.37 7.70 2gaqA16 LEU 51 HA -0.12 0.12 0.24 -0.75 4.35 3.84 2gaqA16 LEU 51 HB2 -0.08 0.10 -0.41 -0.04 1.64 1.21 2gaqA16 LEU 51 HB3 -0.08 -0.01 0.06 -0.04 1.64 1.58 2gaqA16 LEU 51 HG -0.08 0.07 0.11 -0.04 1.64 1.69 2gaqA16 LEU 51 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 2gaqA16 LEU 51 HD23 -0.08 -0.01 0.03 -0.04 0.89 0.79 2gaqA16 LYS 52 H -0.18 -0.09 0.13 -0.55 8.42 7.73 2gaqA16 LYS 52 HA -0.13 0.34 0.85 -0.75 4.32 4.63 2gaqA16 LYS 52 HB2 -0.16 -0.13 0.13 -0.04 1.87 1.67 2gaqA16 LYS 52 HB3 -0.12 0.08 0.05 -0.04 1.79 1.76 2gaqA16 LYS 52 HG2 -0.10 0.17 -0.05 -0.04 1.46 1.44 2gaqA16 LYS 52 HG3 -0.11 -0.16 -0.41 -0.04 1.46 0.74 2gaqA16 LYS 52 HD2 -0.12 -0.10 0.01 -0.04 1.69 1.44 2gaqA16 LYS 52 HD3 -0.09 0.05 -0.05 -0.04 1.68 1.55 2gaqA16 LYS 52 HE2 -0.09 -0.07 -0.04 -0.04 2.99 2.74 2gaqA16 LYS 52 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 2gaqA16 GLU 53 H -0.27 0.01 0.13 -0.55 8.60 7.93 2gaqA16 GLU 53 HA -0.06 -0.02 0.55 -0.75 4.29 4.00 2gaqA16 GLU 53 HB2 -0.12 0.15 0.18 -0.04 2.09 2.26 2gaqA16 GLU 53 HB3 -0.43 -0.12 0.12 -0.04 1.99 1.52 2gaqA16 GLU 53 HG2 -0.60 -0.06 0.11 -0.04 2.34 1.75 2gaqA16 GLU 53 HG3 -2.01 0.22 0.08 -0.04 2.34 0.60 2gaqA16 THR 54 H -0.17 0.61 -0.34 -0.55 8.28 7.83 2gaqA16 THR 54 HA -0.57 0.02 0.53 -0.75 4.39 3.62 2gaqA16 THR 54 HB -0.17 -0.04 -0.34 -0.04 4.32 3.72 2gaqA16 THR 54 HG23 -0.16 0.03 -0.06 -0.04 1.22 0.99 2gaqA16 SER 55 H -0.28 0.08 0.12 -0.55 8.46 7.84 2gaqA16 SER 55 HA -0.12 0.28 0.83 -0.75 4.49 4.72 2gaqA16 SER 55 HB2 -0.12 0.12 0.09 -0.04 3.95 4.01 2gaqA16 SER 55 HB3 -0.06 -0.08 0.12 -0.04 3.93 3.87 2gaqA16 PHE 56 H -0.47 0.00 0.07 -0.55 8.34 7.39 2gaqA16 PHE 56 HA 0.11 0.12 0.70 -0.75 4.62 4.80 2gaqA16 PHE 56 HB2 0.36 0.05 0.07 -0.04 3.15 3.59 2gaqA16 PHE 56 HB3 -0.22 0.05 0.08 -0.04 3.06 2.93 2gaqA16 PHE 56 HD2 -0.37 0.00 -0.07 -0.04 7.28 6.80 2gaqA16 PHE 56 HE2 -0.06 0.08 -0.05 -0.04 7.38 7.31 2gaqA16 PHE 56 HZ 0.16 0.18 0.02 -0.04 7.32 7.63 2gaqA16 ASN 57 H -1.50 0.08 -0.06 -0.55 8.53 6.51 2gaqA16 ASN 57 HA 0.11 0.08 -0.09 -0.75 4.76 4.11 2gaqA16 ASN 57 HB2 -0.01 0.12 -0.00 -0.04 2.88 2.94 2gaqA16 ASN 57 HB3 -0.16 0.02 0.02 -0.04 2.79 2.63 2gaqA16 ASN 57 HD21 -0.09 0.06 -0.41 -0.04 7.03 6.56 2gaqA16 ASN 57 HD22 -0.15 0.02 -0.21 -0.04 7.74 7.36 2gaqA16 GLN 58 H -0.20 -0.14 -0.94 -0.55 8.47 6.64 2gaqA16 GLN 58 HA -0.05 0.13 0.53 -0.75 4.36 4.22 2gaqA16 GLN 58 HB2 -0.13 0.10 -0.16 -0.04 2.15 1.92 2gaqA16 GLN 58 HB3 -0.04 0.04 -0.06 -0.04 2.02 1.91 2gaqA16 GLN 58 HG2 -0.07 -0.01 0.02 -0.04 2.40 2.30 2gaqA16 GLN 58 HG3 -0.06 0.02 0.02 -0.04 2.39 2.32 2gaqA16 GLN 58 HE21 -0.03 0.00 0.06 -0.04 6.97 6.96 2gaqA16 GLN 58 HE22 -0.02 -0.01 0.06 -0.04 7.69 7.68 2gaqA16 ALA 59 H 0.09 0.15 -0.29 -0.55 8.40 7.81 2gaqA16 ALA 59 HA 0.05 0.21 0.68 -0.75 4.34 4.52 2gaqA16 ALA 59 HB3 0.16 0.01 0.06 -0.04 1.41 1.61 2gaqA16 TYR 60 H 0.46 0.15 0.23 -0.55 8.29 8.59 2gaqA16 TYR 60 HA 0.12 0.07 0.42 -0.75 4.56 4.42 2gaqA16 TYR 60 HB2 0.25 -0.01 0.32 -0.04 3.06 3.58 2gaqA16 TYR 60 HB3 0.25 -0.16 0.27 -0.04 2.98 3.30 2gaqA16 TYR 60 HD2 0.14 -0.06 0.10 -0.04 7.15 7.29 2gaqA16 TYR 60 HE2 0.01 0.07 -0.02 -0.04 6.85 6.88 2gaqA16 GLY 61 H 0.11 0.61 -0.68 -0.55 8.43 7.93 2gaqA16 GLY 61 HA2 0.17 -0.03 0.23 -0.51 4.01 3.87 2gaqA16 GLY 61 HA3 0.08 0.18 0.19 -0.51 4.01 3.96 2gaqA16 ARG 62 H 0.07 0.07 -0.44 -0.55 8.46 7.61 2gaqA16 ARG 62 HA 0.03 0.15 0.62 -0.75 4.34 4.39 2gaqA16 ARG 62 HB2 -0.01 -0.01 -0.00 -0.04 1.90 1.84 2gaqA16 ARG 62 HB3 -0.01 0.01 0.06 -0.04 1.80 1.82 2gaqA16 ARG 62 HG2 0.01 -0.02 -0.16 -0.04 1.67 1.46 2gaqA16 ARG 62 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.62 2gaqA16 ARG 62 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 2gaqA16 ARG 62 HD3 0.01 0.05 -0.06 -0.04 3.22 3.18 2gaqA16 ASP 63 H 0.18 0.37 -0.33 -0.55 8.40 8.08 2gaqA16 ASP 63 HA 0.09 0.14 0.45 -0.75 4.63 4.56 2gaqA16 ASP 63 HB2 0.41 -0.01 0.12 -0.04 2.71 3.18 2gaqA16 ASP 63 HB3 0.42 0.03 0.24 -0.04 2.70 3.35 2gaqA16 LEU 64 H 0.10 0.18 0.03 -0.55 8.37 8.13 2gaqA16 LEU 64 HA -0.10 0.06 0.14 -0.75 4.35 3.69 2gaqA16 LEU 64 HB2 -0.54 0.00 0.06 -0.04 1.64 1.13 2gaqA16 LEU 64 HB3 -0.37 -0.00 0.02 -0.04 1.64 1.26 2gaqA16 LEU 64 HG -0.43 0.02 -0.07 -0.04 1.64 1.11 2gaqA16 LEU 64 HD13 -2.43 0.01 -0.06 -0.04 0.93 -1.59 2gaqA16 LEU 64 HD23 -0.39 0.00 -0.17 -0.04 0.89 0.30 2gaqA16 MET 65 H 0.25 0.08 -0.41 -0.55 8.47 7.84 2gaqA16 MET 65 HA 0.15 0.08 0.22 -0.75 4.52 4.21 2gaqA16 MET 65 HB2 0.34 -0.10 -0.08 -0.04 2.15 2.27 2gaqA16 MET 65 HB3 0.15 0.28 -0.12 -0.04 2.03 2.29 2gaqA16 MET 65 HG2 0.17 0.07 0.05 -0.04 2.63 2.87 2gaqA16 MET 65 HG3 0.14 0.00 -0.00 -0.04 2.56 2.65 2gaqA16 MET 65 HE3 0.17 0.03 0.03 -0.04 2.10 2.29 2gaqA16 GLU 66 H -0.00 0.42 -0.40 -0.55 8.60 8.07 2gaqA16 GLU 66 HA -0.03 0.01 0.42 -0.75 4.29 3.92 2gaqA16 GLU 66 HB2 -0.02 0.03 0.10 -0.04 2.09 2.16 2gaqA16 GLU 66 HB3 -0.10 0.04 0.08 -0.04 1.99 1.96 2gaqA16 GLU 66 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.25 2gaqA16 GLU 66 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.32 2gaqA16 ALA 67 H -0.24 0.54 -0.16 -0.55 8.40 7.99 2gaqA16 ALA 67 HA -1.00 -0.03 0.26 -0.75 4.34 2.81 2gaqA16 ALA 67 HB3 -0.75 -0.03 -0.04 -0.04 1.41 0.55 2gaqA16 GLN 68 H -0.31 0.58 -0.41 -0.55 8.47 7.79 2gaqA16 GLN 68 HA -0.47 0.04 0.52 -0.75 4.36 3.69 2gaqA16 GLN 68 HB2 0.09 -0.05 -0.03 -0.04 2.15 2.13 2gaqA16 GLN 68 HB3 -0.08 0.27 -0.03 -0.04 2.02 2.14 2gaqA16 GLN 68 HG2 0.06 -0.11 -0.07 -0.04 2.40 2.24 2gaqA16 GLN 68 HG3 0.10 0.05 0.01 -0.04 2.39 2.51 2gaqA16 GLN 68 HE21 0.09 -0.13 -0.14 -0.04 6.97 6.75 2gaqA16 GLN 68 HE22 0.10 -0.04 0.03 -0.04 7.69 7.75 2gaqA16 GLU 69 H -0.06 0.49 0.11 -0.55 8.60 8.59 2gaqA16 GLU 69 HA 0.04 0.02 0.40 -0.75 4.29 4.00 2gaqA16 GLU 69 HB2 0.02 0.25 0.26 -0.04 2.09 2.57 2gaqA16 GLU 69 HB3 0.04 -0.05 0.11 -0.04 1.99 2.04 2gaqA16 GLU 69 HG2 0.05 0.01 0.06 -0.04 2.34 2.42 2gaqA16 GLU 69 HG3 0.04 0.01 0.03 -0.04 2.34 2.39 2gaqA16 TRP 70 H 0.29 0.36 -0.40 -0.55 7.97 7.68 2gaqA16 TRP 70 HA -0.10 0.04 0.36 -0.75 4.62 4.17 2gaqA16 TRP 70 HB2 -0.13 -0.09 0.08 -0.04 3.23 3.05 2gaqA16 TRP 70 HB3 -0.20 0.20 0.04 -0.04 3.23 3.23 2gaqA16 TRP 70 HD1 -0.19 -0.06 -0.12 -0.04 7.22 6.82 2gaqA16 TRP 70 HE1 -0.34 -0.09 -0.15 -0.04 10.20 9.58 2gaqA16 TRP 70 HE3 -0.55 -0.10 -0.89 -0.04 7.59 6.02 2gaqA16 TRP 70 HZ2 -0.69 -0.08 -0.07 -0.04 7.44 6.56 2gaqA16 TRP 70 HZ3 -1.73 0.05 -0.09 -0.04 7.13 5.32 2gaqA16 TRP 70 HH2 -0.96 -0.05 -0.09 -0.04 7.19 6.05 2gaqA16 CYS 71 H 0.05 0.38 -0.90 -0.55 8.50 7.47 2gaqA16 CYS 71 HA -0.46 0.05 0.33 -0.75 4.58 3.75 2gaqA16 CYS 71 HB2 0.00 -0.02 0.08 -0.04 2.97 2.99 2gaqA16 CYS 71 HB3 -0.21 0.21 0.10 -0.04 2.97 3.03 2gaqA16 ARG 72 H -0.02 0.29 -0.01 -0.55 8.46 8.17 2gaqA16 ARG 72 HA -0.02 0.05 0.04 -0.75 4.34 3.66 2gaqA16 ARG 72 HB2 -0.00 0.08 0.11 -0.04 1.90 2.05 2gaqA16 ARG 72 HB3 -0.01 0.02 0.11 -0.04 1.80 1.88 2gaqA16 ARG 72 HG2 0.01 -0.04 0.01 -0.04 1.67 1.60 2gaqA16 ARG 72 HG3 0.01 0.05 0.05 -0.04 1.67 1.75 2gaqA16 ARG 72 HD2 0.00 0.01 0.04 -0.04 3.22 3.22 2gaqA16 ARG 72 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2gaqA16 LYS 73 H -0.15 0.31 -1.23 -0.55 8.42 6.79 2gaqA16 LYS 73 HA -0.06 0.11 0.70 -0.75 4.32 4.31 2gaqA16 LYS 73 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 2gaqA16 LYS 73 HB3 -0.05 0.00 0.10 -0.04 1.79 1.80 2gaqA16 LYS 73 HG2 -0.01 0.04 -0.07 -0.04 1.46 1.38 2gaqA16 LYS 73 HG3 0.03 0.04 -0.02 -0.04 1.46 1.47 2gaqA16 LYS 73 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 2gaqA16 LYS 73 HD3 -0.01 -0.05 0.06 -0.04 1.68 1.63 2gaqA16 LYS 73 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2gaqA16 LYS 73 HE3 0.02 0.02 -0.02 -0.04 2.99 2.98 2gaqA16 TYR 74 H -0.66 0.97 0.25 -0.55 8.29 8.31 2gaqA16 TYR 74 HA -0.38 -0.12 0.30 -0.75 4.56 3.61 2gaqA16 TYR 74 HB2 -0.75 -0.08 0.01 -0.04 3.06 2.20 2gaqA16 TYR 74 HB3 -2.86 0.09 0.06 -0.04 2.98 0.23 2gaqA16 TYR 74 HD2 -0.68 0.04 0.01 -0.04 7.15 6.48 2gaqA16 TYR 74 HE2 -0.54 -0.03 -0.08 -0.04 6.85 6.16 2gaqA16 MET 75 H -0.17 0.52 -0.21 -0.55 8.47 8.06 2gaqA16 MET 75 HA -0.13 0.11 0.67 -0.75 4.52 4.41 2gaqA16 MET 75 HB2 0.06 -0.02 0.03 -0.04 2.15 2.18 2gaqA16 MET 75 HB3 -0.02 -0.03 -0.13 -0.04 2.03 1.80 2gaqA16 MET 75 HG2 0.02 -0.00 0.00 -0.04 2.63 2.61 2gaqA16 MET 75 HG3 0.12 -0.03 -0.08 -0.04 2.56 2.53 2gaqA16 MET 75 HE3 -0.06 -0.01 -0.05 -0.04 2.10 1.94 2gaqA16 LYS 76 H -0.09 0.08 -0.27 -0.55 8.42 7.58 2gaqA16 LYS 76 HA -0.07 0.14 0.59 -0.75 4.32 4.23 2gaqA16 LYS 76 HB2 -0.04 0.00 0.08 -0.04 1.87 1.87 2gaqA16 LYS 76 HB3 -0.04 0.05 0.19 -0.04 1.79 1.95 2gaqA16 LYS 76 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.40 2gaqA16 LYS 76 HG3 -0.04 0.00 0.05 -0.04 1.46 1.43 2gaqA16 LYS 76 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.56 2gaqA16 LYS 76 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 2gaqA16 LYS 76 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2gaqA16 LYS 76 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 2gaqA16 SER 77 H -0.07 0.35 0.26 -0.55 8.46 8.45 2gaqA16 SER 77 HA -0.03 0.08 0.47 -0.75 4.49 4.25 2gaqA16 SER 77 HB2 -0.03 0.00 0.16 -0.04 3.95 4.04 2gaqA16 SER 77 HB3 -0.04 0.05 0.17 -0.04 3.93 4.06 2gaqA16 GLY 78 H -0.10 0.32 -0.09 -0.55 8.43 8.01 2gaqA16 GLY 78 HA2 -0.09 0.19 0.21 -0.51 4.01 3.82 2gaqA16 GLY 78 HA3 -0.06 0.09 0.12 -0.51 4.01 3.65 2gaqA16 ASN 79 H -0.02 0.05 -0.52 -0.55 8.53 7.50 2gaqA16 ASN 79 HA 0.03 0.21 0.42 -0.75 4.76 4.67 2gaqA16 ASN 79 HB2 0.00 0.16 -0.06 -0.04 2.88 2.95 2gaqA16 ASN 79 HB3 0.02 -0.12 0.03 -0.04 2.79 2.69 2gaqA16 ASN 79 HD21 0.02 0.01 -0.01 -0.04 7.03 7.00 2gaqA16 ASN 79 HD22 0.02 0.05 0.01 -0.04 7.74 7.77 2gaqA16 VAL 80 H 0.08 0.38 0.25 -0.55 8.24 8.40 2gaqA16 VAL 80 HA 0.17 0.01 0.49 -0.75 4.13 4.05 2gaqA16 VAL 80 HB 0.12 0.05 0.16 -0.04 2.12 2.41 2gaqA16 VAL 80 HG13 0.26 0.01 0.03 -0.04 0.97 1.23 2gaqA16 VAL 80 HG23 0.19 0.05 0.11 -0.04 0.95 1.26 2gaqA16 LYS 81 H 0.06 0.08 -0.48 -0.55 8.42 7.53 2gaqA16 LYS 81 HA 0.06 0.07 0.20 -0.75 4.32 3.90 2gaqA16 LYS 81 HB2 0.04 -0.02 0.03 -0.04 1.87 1.88 2gaqA16 LYS 81 HB3 0.03 0.06 -0.05 -0.04 1.79 1.79 2gaqA16 LYS 81 HG2 0.03 -0.00 0.01 -0.04 1.46 1.46 2gaqA16 LYS 81 HG3 0.02 0.04 0.02 -0.04 1.46 1.50 2gaqA16 LYS 81 HD2 0.03 0.01 0.14 -0.04 1.69 1.83 2gaqA16 LYS 81 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 2gaqA16 LYS 81 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2gaqA16 LYS 81 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2gaqA16 ASP 82 H 0.07 0.55 -0.46 -0.55 8.40 8.02 2gaqA16 ASP 82 HA 0.06 0.14 0.75 -0.75 4.63 4.82 2gaqA16 ASP 82 HB2 0.11 0.11 0.07 -0.04 2.71 2.95 2gaqA16 ASP 82 HB3 0.32 -0.02 -0.01 -0.04 2.70 2.95 2gaqA16 LEU 83 H 0.11 0.26 0.05 -0.55 8.37 8.24 2gaqA16 LEU 83 HA -0.19 0.02 0.33 -0.75 4.35 3.75 2gaqA16 LEU 83 HB2 0.14 -0.01 0.14 -0.04 1.64 1.87 2gaqA16 LEU 83 HB3 0.11 0.04 0.04 -0.04 1.64 1.79 2gaqA16 LEU 83 HG 0.16 0.02 -0.02 -0.04 1.64 1.76 2gaqA16 LEU 83 HD13 -1.12 -0.00 -0.02 -0.04 0.93 -0.25 2gaqA16 LEU 83 HD23 0.33 0.01 -0.09 -0.04 0.89 1.11 2gaqA16 THR 84 H 0.11 0.81 -0.06 -0.55 8.28 8.60 2gaqA16 THR 84 HA 0.27 0.02 0.26 -0.75 4.39 4.18 2gaqA16 THR 84 HB 0.14 0.00 0.03 -0.04 4.32 4.44 2gaqA16 THR 84 HG23 0.05 0.00 -0.11 -0.04 1.22 1.12 2gaqA16 GLN 85 H -0.04 0.34 -0.42 -0.55 8.47 7.80 2gaqA16 GLN 85 HA -0.05 0.04 0.35 -0.75 4.36 3.95 2gaqA16 GLN 85 HB2 -0.06 0.13 0.15 -0.04 2.15 2.33 2gaqA16 GLN 85 HB3 -0.13 -0.01 -0.00 -0.04 2.02 1.84 2gaqA16 GLN 85 HG2 -0.05 -0.01 0.02 -0.04 2.40 2.32 2gaqA16 GLN 85 HG3 -0.02 -0.03 -0.05 -0.04 2.39 2.24 2gaqA16 GLN 85 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2gaqA16 GLN 85 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 2gaqA16 ALA 86 H -0.35 0.52 0.04 -0.55 8.40 8.05 2gaqA16 ALA 86 HA -0.82 -0.04 0.37 -0.75 4.34 3.10 2gaqA16 ALA 86 HB3 -1.30 0.03 0.11 -0.04 1.41 0.22 2gaqA16 TRP 87 H -0.38 0.70 -0.32 -0.55 7.97 7.42 2gaqA16 TRP 87 HA -0.09 -0.02 0.24 -0.75 4.62 3.99 2gaqA16 TRP 87 HB2 -0.13 0.24 0.08 -0.04 3.23 3.38 2gaqA16 TRP 87 HB3 -0.06 -0.04 0.03 -0.04 3.23 3.12 2gaqA16 TRP 87 HD1 -0.34 -0.05 -0.45 -0.04 7.22 6.33 2gaqA16 TRP 87 HE1 -1.64 -0.05 -0.09 -0.04 10.20 8.38 2gaqA16 TRP 87 HE3 0.10 -0.04 0.00 -0.04 7.59 7.62 2gaqA16 TRP 87 HZ2 -0.21 -0.03 -0.08 -0.04 7.44 7.07 2gaqA16 TRP 87 HZ3 0.25 -0.00 -0.06 -0.04 7.13 7.28 2gaqA16 TRP 87 HH2 0.17 0.08 -0.33 -0.04 7.19 7.07 2gaqA16 ASP 88 H 0.01 0.29 -0.27 -0.55 8.40 7.89 2gaqA16 ASP 88 HA 0.16 -0.00 0.24 -0.75 4.63 4.28 2gaqA16 ASP 88 HB2 0.02 0.08 0.25 -0.04 2.71 3.01 2gaqA16 ASP 88 HB3 -0.01 0.03 0.18 -0.04 2.70 2.85 2gaqA16 LEU 89 H -0.10 0.52 -0.16 -0.55 8.37 8.08 2gaqA16 LEU 89 HA 0.14 -0.01 0.19 -0.75 4.35 3.91 2gaqA16 LEU 89 HB2 -0.26 0.13 0.08 -0.04 1.64 1.55 2gaqA16 LEU 89 HB3 -0.02 -0.24 -0.11 -0.04 1.64 1.23 2gaqA16 LEU 89 HG -0.12 0.08 0.00 -0.04 1.64 1.57 2gaqA16 LEU 89 HD13 -0.19 0.04 -0.01 -0.04 0.93 0.73 2gaqA16 LEU 89 HD23 -0.01 -0.04 -0.05 -0.04 0.89 0.76 2gaqA16 TYR 90 H 0.02 0.70 -0.01 -0.55 8.29 8.45 2gaqA16 TYR 90 HA -0.11 -0.06 0.28 -0.75 4.56 3.91 2gaqA16 TYR 90 HB2 0.15 0.10 0.17 -0.04 3.06 3.44 2gaqA16 TYR 90 HB3 0.15 -0.03 0.08 -0.04 2.98 3.13 2gaqA16 TYR 90 HD2 -0.30 -0.12 -0.09 -0.04 7.15 6.60 2gaqA16 TYR 90 HE2 -0.52 -0.05 -0.13 -0.04 6.85 6.10 2gaqA16 TYR 91 H 0.40 0.63 -0.19 -0.55 8.29 8.57 2gaqA16 TYR 91 HA 0.20 0.00 0.43 -0.75 4.56 4.44 2gaqA16 TYR 91 HB2 0.16 0.04 0.09 -0.04 3.06 3.32 2gaqA16 TYR 91 HB3 0.15 0.07 0.13 -0.04 2.98 3.28 2gaqA16 TYR 91 HD2 -0.05 0.01 -0.07 -0.04 7.15 7.01 2gaqA16 TYR 91 HE2 -0.11 -0.00 -0.03 -0.04 6.85 6.66 2gaqA16 HIS 92 H 0.37 0.86 0.19 -0.55 8.41 9.28 2gaqA16 HIS 92 HA 0.14 0.01 0.39 -0.75 4.63 4.42 2gaqA16 HIS 92 HB2 0.15 0.05 0.11 -0.04 3.26 3.53 2gaqA16 HIS 92 HB3 0.16 -0.02 0.09 -0.04 3.20 3.37 2gaqA16 HIS 92 HD2 0.18 -0.06 -0.11 -0.04 6.97 6.94 2gaqA16 HIS 92 HE1 0.07 0.01 0.01 -0.04 7.75 7.79 2gaqA16 VAL 93 H 0.20 0.61 -0.19 -0.55 8.24 8.32 2gaqA16 VAL 93 HA -0.05 0.02 0.81 -0.75 4.13 4.15 2gaqA16 VAL 93 HB 0.22 0.02 0.11 -0.04 2.12 2.43 2gaqA16 VAL 93 HG13 -0.06 0.02 -0.06 -0.04 0.97 0.83 2gaqA16 VAL 93 HG23 -0.15 -0.06 0.12 -0.04 0.95 0.82 2gaqA16 PHE 94 H 0.17 0.34 -0.05 -0.55 8.34 8.25 2gaqA16 PHE 94 HA -0.06 -0.00 0.34 -0.75 4.62 4.14 2gaqA16 PHE 94 HB2 0.00 0.16 0.19 -0.04 3.15 3.46 2gaqA16 PHE 94 HB3 -0.26 0.19 0.27 -0.04 3.06 3.23 2gaqA16 PHE 94 HD2 -0.10 0.01 -0.19 -0.04 7.28 6.96 2gaqA16 PHE 94 HE2 -0.02 -0.03 -0.04 -0.04 7.38 7.25 2gaqA16 PHE 94 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 2gaqA16 ARG 95 H 0.02 0.29 -0.40 -0.55 8.46 7.82 2gaqA16 ARG 95 HA -0.07 0.11 0.70 -0.75 4.34 4.33 2gaqA16 ARG 95 HB2 -0.04 0.08 0.05 -0.04 1.90 1.94 2gaqA16 ARG 95 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.72 2gaqA16 ARG 95 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 2gaqA16 ARG 95 HG3 0.09 0.01 -0.01 -0.04 1.67 1.72 2gaqA16 ARG 95 HD2 -0.10 -0.02 -0.04 -0.04 3.22 3.02 2gaqA16 ARG 95 HD3 -0.12 0.07 -0.03 -0.04 3.22 3.10 2gaqA16 ARG 96 H -0.10 0.19 -0.18 -0.55 8.46 7.83 2gaqA16 ARG 96 HA -0.08 0.08 0.49 -0.75 4.34 4.07 2gaqA16 ARG 96 HB2 -0.11 0.07 0.19 -0.04 1.90 2.01 2gaqA16 ARG 96 HB3 -0.32 -0.05 0.34 -0.04 1.80 1.72 2gaqA16 ARG 96 HG2 -1.41 -0.06 0.04 -0.04 1.67 0.21 2gaqA16 ARG 96 HG3 -0.35 -0.00 -0.28 -0.04 1.67 1.00 2gaqA16 ARG 96 HD2 0.08 0.03 0.04 -0.04 3.22 3.32 2gaqA16 ARG 96 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.15 2gaqA16 ILE 97 H -0.14 0.70 0.15 -0.55 8.25 8.41 2gaqA16 ILE 97 HA -0.02 -0.04 0.36 -0.75 4.18 3.72 2gaqA16 ILE 97 HB 0.04 0.02 0.06 -0.04 1.89 1.97 2gaqA16 ILE 97 HG12 0.00 -0.11 -0.13 -0.04 1.49 1.21 2gaqA16 ILE 97 HG13 -0.12 0.17 -0.23 -0.04 1.21 0.99 2gaqA16 ILE 97 HG23 0.26 -0.04 0.02 -0.04 0.93 1.13 2gaqA16 ILE 97 HD13 0.00 -0.02 -0.18 -0.04 0.88 0.64 2gaqA16 SER 98 H -0.19 0.05 -1.13 -0.55 8.46 6.64 2gaqA16 SER 98 HA -0.49 -0.00 0.33 -0.75 4.49 3.57 2gaqA16 SER 98 HB2 -0.07 -0.09 0.13 -0.04 3.95 3.89 2gaqA16 SER 98 HB3 -0.26 0.40 0.28 -0.04 3.93 4.30 2gaqA16 LYS 99 H -0.09 0.30 -0.18 -0.55 8.42 7.90 2gaqA16 LYS 99 HA 0.00 0.15 0.70 -0.75 4.32 4.42 2gaqA16 LYS 99 HB2 -0.01 -0.01 0.01 -0.04 1.87 1.82 2gaqA16 LYS 99 HB3 0.00 -0.02 0.16 -0.04 1.79 1.89 2gaqA16 LYS 99 HG2 0.04 0.05 -0.00 -0.04 1.46 1.51 2gaqA16 LYS 99 HG3 0.04 -0.02 -0.50 -0.04 1.46 0.93 2gaqA16 LYS 99 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 2gaqA16 LYS 99 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 2gaqA16 LYS 99 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2gaqA16 LYS 99 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 2gaqA16 GLN 100 H 0.02 0.12 -0.20 -0.55 8.47 7.86 2gaqA16 GLN 100 HA -0.03 0.08 0.20 -0.75 4.36 3.86 2gaqA16 GLN 100 HB2 -0.03 0.08 -0.11 -0.04 2.15 2.04 2gaqA16 GLN 100 HB3 0.04 -0.04 0.04 -0.04 2.02 2.02 2gaqA16 GLN 100 HG2 -0.03 0.04 0.04 -0.04 2.40 2.40 2gaqA16 GLN 100 HG3 -0.04 -0.07 -0.03 -0.04 2.39 2.22 2gaqA16 GLN 100 HE21 -0.04 0.03 0.04 -0.04 6.97 6.96 2gaqA16 GLN 100 HE22 -0.09 -0.01 0.04 -0.04 7.69 7.59