============================================================================= 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 -0.544 -7.046 -8.316 -99.200 -91.000 TRP6 9 1.020 -2.605 -8.040 -7.888 -99.200 -91.000 HIS 10 0.900 7.760 -8.567 -2.598 -99.200 -91.000 TRP 13 1.040 1.562 -4.247 -2.512 -99.200 -91.000 TRP6 13 1.020 0.494 -3.438 -4.431 -99.200 -91.000 HIS 14 0.900 10.609 -2.693 -0.656 -99.200 -91.000 TYR 24 0.840 2.915 12.004 6.184 -99.200 -91.000 PHE 25 1.000 8.290 10.232 7.713 -99.200 -91.000 PHE 34 1.000 -6.583 8.783 -0.710 -99.200 -91.000 HIS 41 0.900 -8.591 0.478 -3.365 -99.200 -91.000 PHE 56 1.000 -1.205 -7.655 -0.894 -99.200 -91.000 TYR 60 0.840 2.008 -8.440 6.553 -99.200 -91.000 TRP 70 1.040 -7.221 6.030 3.729 -99.200 -91.000 TRP6 70 1.020 -5.477 6.715 5.056 -99.200 -91.000 TYR 74 0.840 -7.820 11.313 3.300 -99.200 -91.000 TRP 87 1.040 1.309 9.169 7.973 -99.200 -91.000 TRP6 87 1.020 1.121 9.162 5.640 -99.200 -91.000 TYR 90 0.840 0.217 3.936 3.462 -99.200 -91.000 TYR 91 0.840 8.613 2.492 9.896 -99.200 -91.000 HIS 92 0.900 3.233 -4.036 11.102 -99.200 -91.000 PHE 94 1.000 10.539 1.006 4.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gaqA17 GLU 1 HA -0.00 -0.02 0.11 -0.75 4.29 3.62 2gaqA17 GLU 1 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 2gaqA17 GLU 1 HB3 -0.00 -0.13 0.10 -0.04 1.99 1.91 2gaqA17 GLU 1 HG2 0.01 -0.00 0.03 -0.04 2.34 2.34 2gaqA17 GLU 1 HG3 0.00 0.04 0.03 -0.04 2.34 2.38 2gaqA17 LEU 2 H -0.01 0.03 0.02 -0.55 8.37 7.86 2gaqA17 LEU 2 HA -0.03 -0.27 0.35 -0.75 4.35 3.64 2gaqA17 LEU 2 HB2 -0.04 -0.00 0.08 -0.04 1.64 1.64 2gaqA17 LEU 2 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.57 2gaqA17 LEU 2 HG -0.02 0.28 -0.06 -0.04 1.64 1.81 2gaqA17 LEU 2 HD13 -0.02 -0.00 0.06 -0.04 0.93 0.92 2gaqA17 LEU 2 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 2gaqA17 ILE 3 H -0.03 -0.32 -0.02 -0.55 8.25 7.34 2gaqA17 ILE 3 HA -0.02 0.22 0.59 -0.75 4.18 4.21 2gaqA17 ILE 3 HB -0.02 -0.01 -0.06 -0.04 1.89 1.77 2gaqA17 ILE 3 HG12 -0.01 0.24 -0.52 -0.04 1.49 1.16 2gaqA17 ILE 3 HG13 -0.02 -0.44 -0.01 -0.04 1.21 0.70 2gaqA17 ILE 3 HG23 -0.02 0.11 0.06 -0.04 0.93 1.04 2gaqA17 ILE 3 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.81 2gaqA17 ARG 4 H -0.02 -0.05 0.15 -0.55 8.46 7.98 2gaqA17 ARG 4 HA -0.03 0.27 0.79 -0.75 4.34 4.62 2gaqA17 ARG 4 HB2 -0.02 -0.06 0.12 -0.04 1.90 1.89 2gaqA17 ARG 4 HB3 -0.02 0.08 0.05 -0.04 1.80 1.86 2gaqA17 ARG 4 HG2 -0.02 0.03 -0.48 -0.04 1.67 1.16 2gaqA17 ARG 4 HG3 -0.02 0.02 -0.06 -0.04 1.67 1.57 2gaqA17 ARG 4 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.16 2gaqA17 ARG 4 HD3 -0.02 0.05 0.00 -0.04 3.22 3.21 2gaqA17 VAL 5 H -0.02 -0.01 0.18 -0.55 8.24 7.84 2gaqA17 VAL 5 HA -0.03 0.20 0.39 -0.75 4.13 3.94 2gaqA17 VAL 5 HB -0.01 0.10 0.10 -0.04 2.12 2.27 2gaqA17 VAL 5 HG13 -0.01 -0.08 0.06 -0.04 0.97 0.90 2gaqA17 VAL 5 HG23 0.00 0.03 -0.07 -0.04 0.95 0.87 2gaqA17 ALA 6 H -0.04 -0.14 -0.06 -0.55 8.40 7.62 2gaqA17 ALA 6 HA -0.06 0.02 0.23 -0.75 4.34 3.77 2gaqA17 ALA 6 HB3 -0.10 0.07 -0.11 -0.04 1.41 1.23 2gaqA17 ILE 7 H -0.03 -0.04 -0.42 -0.55 8.25 7.21 2gaqA17 ILE 7 HA -0.00 0.03 0.33 -0.75 4.18 3.78 2gaqA17 ILE 7 HB -0.02 -0.06 -0.09 -0.04 1.89 1.67 2gaqA17 ILE 7 HG12 0.02 -0.05 0.06 -0.04 1.49 1.48 2gaqA17 ILE 7 HG13 0.04 0.05 0.01 -0.04 1.21 1.27 2gaqA17 ILE 7 HG23 -0.04 0.05 0.05 -0.04 0.93 0.96 2gaqA17 ILE 7 HD13 0.06 0.01 0.01 -0.04 0.88 0.92 2gaqA17 LEU 8 H -0.14 0.65 -0.29 -0.55 8.37 8.04 2gaqA17 LEU 8 HA -0.21 -0.09 0.39 -0.75 4.35 3.69 2gaqA17 LEU 8 HB2 -0.02 0.22 -0.10 -0.04 1.64 1.70 2gaqA17 LEU 8 HB3 0.03 -0.26 0.01 -0.04 1.64 1.39 2gaqA17 LEU 8 HG -0.12 0.10 -0.00 -0.04 1.64 1.58 2gaqA17 LEU 8 HD13 -0.12 -0.06 -0.14 -0.04 0.93 0.56 2gaqA17 LEU 8 HD23 -0.12 0.15 0.02 -0.04 0.89 0.90 2gaqA17 TRP 9 H -0.22 0.12 0.15 -0.55 7.97 7.48 2gaqA17 TRP 9 HA -0.68 0.14 0.34 -0.75 4.62 3.67 2gaqA17 TRP 9 HB2 -0.41 -0.05 0.21 -0.04 3.23 2.94 2gaqA17 TRP 9 HB3 -1.72 0.08 0.11 -0.04 3.23 1.65 2gaqA17 TRP 9 HD1 -0.23 -0.05 -0.15 -0.04 7.22 6.74 2gaqA17 TRP 9 HE1 -0.04 -0.02 -0.00 -0.04 10.20 10.10 2gaqA17 TRP 9 HE3 0.13 -0.09 0.13 -0.04 7.59 7.72 2gaqA17 TRP 9 HZ2 0.01 -0.07 -0.01 -0.04 7.44 7.33 2gaqA17 TRP 9 HZ3 0.12 -0.00 -0.17 -0.04 7.13 7.04 2gaqA17 TRP 9 HH2 0.05 0.02 -0.23 -0.04 7.19 6.99 2gaqA17 HIS 10 H -0.02 0.03 -0.24 -0.55 8.41 7.63 2gaqA17 HIS 10 HA -0.11 0.02 0.15 -0.75 4.63 3.94 2gaqA17 HIS 10 HB2 0.07 -0.06 0.10 -0.04 3.26 3.33 2gaqA17 HIS 10 HB3 -0.03 -0.08 0.10 -0.04 3.20 3.14 2gaqA17 HIS 10 HD2 0.07 -0.13 0.07 -0.04 6.97 6.93 2gaqA17 HIS 10 HE1 0.06 0.00 -0.03 -0.04 7.75 7.74 2gaqA17 GLU 11 H 0.08 0.22 -0.39 -0.55 8.60 7.97 2gaqA17 GLU 11 HA 0.07 0.08 0.40 -0.75 4.29 4.08 2gaqA17 GLU 11 HB2 0.07 0.35 0.31 -0.04 2.09 2.78 2gaqA17 GLU 11 HB3 0.08 -0.06 0.14 -0.04 1.99 2.10 2gaqA17 GLU 11 HG2 0.24 -0.19 0.09 -0.04 2.34 2.44 2gaqA17 GLU 11 HG3 0.07 0.12 0.09 -0.04 2.34 2.58 2gaqA17 MET 12 H 0.07 0.33 -0.01 -0.55 8.47 8.32 2gaqA17 MET 12 HA 0.15 -0.01 0.39 -0.75 4.52 4.29 2gaqA17 MET 12 HB2 0.22 -0.03 0.04 -0.04 2.15 2.34 2gaqA17 MET 12 HB3 0.14 0.02 0.06 -0.04 2.03 2.21 2gaqA17 MET 12 HG2 -0.01 0.14 0.06 -0.04 2.63 2.78 2gaqA17 MET 12 HG3 0.56 -0.01 -0.23 -0.04 2.56 2.84 2gaqA17 MET 12 HE3 0.19 0.04 -0.17 -0.04 2.10 2.12 2gaqA17 TRP 13 H 0.27 0.40 -0.44 -0.55 7.97 7.66 2gaqA17 TRP 13 HA -0.07 -0.03 0.38 -0.75 4.62 4.15 2gaqA17 TRP 13 HB2 -0.05 0.10 0.12 -0.04 3.23 3.35 2gaqA17 TRP 13 HB3 -0.11 -0.05 0.02 -0.04 3.23 3.05 2gaqA17 TRP 13 HD1 -0.18 -0.06 -0.06 -0.04 7.22 6.88 2gaqA17 TRP 13 HE1 -1.91 -0.08 -0.05 -0.04 10.20 8.12 2gaqA17 TRP 13 HE3 -0.05 -0.15 -0.46 -0.04 7.59 6.89 2gaqA17 TRP 13 HZ2 -0.52 0.00 -0.07 -0.04 7.44 6.81 2gaqA17 TRP 13 HZ3 -0.17 -0.03 -0.12 -0.04 7.13 6.76 2gaqA17 TRP 13 HH2 -0.54 -0.00 -0.17 -0.04 7.19 6.43 2gaqA17 HIS 14 H 0.18 0.52 -0.14 -0.55 8.41 8.42 2gaqA17 HIS 14 HA -0.01 0.03 0.16 -0.75 4.63 4.05 2gaqA17 HIS 14 HB2 -0.07 0.24 0.28 -0.04 3.26 3.67 2gaqA17 HIS 14 HB3 -0.02 -0.06 0.19 -0.04 3.20 3.27 2gaqA17 HIS 14 HD2 -0.17 0.04 0.11 -0.04 6.97 6.90 2gaqA17 HIS 14 HE1 -0.48 0.03 0.07 -0.04 7.75 7.32 2gaqA17 GLU 15 H 0.14 0.29 0.03 -0.55 8.60 8.51 2gaqA17 GLU 15 HA 0.08 0.00 0.33 -0.75 4.29 3.94 2gaqA17 GLU 15 HB2 0.08 0.06 0.15 -0.04 2.09 2.34 2gaqA17 GLU 15 HB3 0.05 -0.00 0.01 -0.04 1.99 2.01 2gaqA17 GLU 15 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 2gaqA17 GLU 15 HG3 0.02 0.05 0.06 -0.04 2.34 2.43 2gaqA17 GLY 16 H 0.13 0.78 -0.04 -0.55 8.43 8.75 2gaqA17 GLY 16 HA2 0.01 -0.04 0.42 -0.51 4.01 3.89 2gaqA17 GLY 16 HA3 0.02 0.11 0.30 -0.51 4.01 3.93 2gaqA17 LEU 17 H 0.02 0.79 -0.21 -0.55 8.37 8.43 2gaqA17 LEU 17 HA -0.20 -0.05 0.55 -0.75 4.35 3.89 2gaqA17 LEU 17 HB2 0.06 0.29 0.16 -0.04 1.64 2.11 2gaqA17 LEU 17 HB3 0.05 -0.10 0.10 -0.04 1.64 1.65 2gaqA17 LEU 17 HG -0.25 0.00 -0.04 -0.04 1.64 1.30 2gaqA17 LEU 17 HD13 -0.08 -0.02 -0.07 -0.04 0.93 0.72 2gaqA17 LEU 17 HD23 -0.22 -0.05 0.01 -0.04 0.89 0.59 2gaqA17 GLU 18 H 0.08 0.35 -0.11 -0.55 8.60 8.37 2gaqA17 GLU 18 HA 0.09 -0.01 0.22 -0.75 4.29 3.84 2gaqA17 GLU 18 HB2 0.15 0.09 0.06 -0.04 2.09 2.35 2gaqA17 GLU 18 HB3 0.07 0.02 0.25 -0.04 1.99 2.28 2gaqA17 GLU 18 HG2 0.05 0.00 -0.03 -0.04 2.34 2.33 2gaqA17 GLU 18 HG3 0.05 -0.08 -0.01 -0.04 2.34 2.27 2gaqA17 GLU 19 H 0.03 0.91 0.16 -0.55 8.60 9.16 2gaqA17 GLU 19 HA 0.02 -0.01 0.15 -0.75 4.29 3.70 2gaqA17 GLU 19 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 2gaqA17 GLU 19 HB3 0.01 0.06 0.08 -0.04 1.99 2.11 2gaqA17 GLU 19 HG2 0.02 0.01 0.00 -0.04 2.34 2.33 2gaqA17 GLU 19 HG3 0.02 -0.04 0.00 -0.04 2.34 2.29 2gaqA17 ALA 20 H -0.03 0.23 -0.83 -0.55 8.40 7.23 2gaqA17 ALA 20 HA 0.01 -0.04 0.51 -0.75 4.34 4.07 2gaqA17 ALA 20 HB3 -0.19 0.04 0.13 -0.04 1.41 1.35 2gaqA17 SER 21 H -0.04 0.98 0.24 -0.55 8.46 9.09 2gaqA17 SER 21 HA 0.27 -0.07 0.37 -0.75 4.49 4.31 2gaqA17 SER 21 HB2 0.04 0.12 0.13 -0.04 3.95 4.19 2gaqA17 SER 21 HB3 0.11 -0.06 0.10 -0.04 3.93 4.04 2gaqA17 ARG 22 H 0.03 0.89 -0.21 -0.55 8.46 8.62 2gaqA17 ARG 22 HA 0.02 -0.00 0.24 -0.75 4.34 3.84 2gaqA17 ARG 22 HB2 0.01 0.01 -0.08 -0.04 1.90 1.80 2gaqA17 ARG 22 HB3 0.02 0.06 -0.19 -0.04 1.80 1.65 2gaqA17 ARG 22 HG2 0.01 0.02 -0.17 -0.04 1.67 1.49 2gaqA17 ARG 22 HG3 0.00 -0.10 -0.04 -0.04 1.67 1.50 2gaqA17 ARG 22 HD2 0.00 -0.00 -0.10 -0.04 3.22 3.08 2gaqA17 ARG 22 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.09 2gaqA17 LEU 23 H 0.06 0.37 -0.23 -0.55 8.37 8.02 2gaqA17 LEU 23 HA 0.04 0.03 0.47 -0.75 4.35 4.14 2gaqA17 LEU 23 HB2 0.09 0.14 0.37 -0.04 1.64 2.20 2gaqA17 LEU 23 HB3 0.12 -0.08 0.19 -0.04 1.64 1.83 2gaqA17 LEU 23 HG 0.04 0.08 0.10 -0.04 1.64 1.82 2gaqA17 LEU 23 HD13 0.05 -0.04 -0.33 -0.04 0.93 0.57 2gaqA17 LEU 23 HD23 0.05 -0.04 0.09 -0.04 0.89 0.95 2gaqA17 TYR 24 H 0.14 0.44 -0.41 -0.55 8.29 7.91 2gaqA17 TYR 24 HA -0.07 -0.10 0.39 -0.75 4.56 4.02 2gaqA17 TYR 24 HB2 0.08 -0.07 -0.20 -0.04 3.06 2.83 2gaqA17 TYR 24 HB3 -0.35 0.13 0.03 -0.04 2.98 2.74 2gaqA17 TYR 24 HD2 -0.72 0.01 -0.06 -0.04 7.15 6.35 2gaqA17 TYR 24 HE2 -0.74 0.01 -0.05 -0.04 6.85 6.04 2gaqA17 PHE 25 H -0.03 0.85 0.27 -0.55 8.34 8.87 2gaqA17 PHE 25 HA -0.77 0.04 0.52 -0.75 4.62 3.66 2gaqA17 PHE 25 HB2 -0.22 0.13 0.19 -0.04 3.15 3.21 2gaqA17 PHE 25 HB3 -0.20 -0.03 -0.07 -0.04 3.06 2.73 2gaqA17 PHE 25 HD2 -0.19 -0.01 0.07 -0.04 7.28 7.12 2gaqA17 PHE 25 HE2 -0.14 -0.01 0.01 -0.04 7.38 7.20 2gaqA17 PHE 25 HZ -0.16 -0.00 0.00 -0.04 7.32 7.12 2gaqA17 GLY 26 H -0.09 0.11 -0.50 -0.55 8.43 7.40 2gaqA17 GLY 26 HA2 -0.05 0.12 0.74 -0.51 4.01 4.31 2gaqA17 GLY 26 HA3 -0.03 0.02 0.25 -0.51 4.01 3.75 2gaqA17 GLU 27 H -0.06 0.23 -0.14 -0.55 8.60 8.08 2gaqA17 GLU 27 HA -0.05 0.19 0.90 -0.75 4.29 4.58 2gaqA17 GLU 27 HB2 0.01 0.02 0.19 -0.04 2.09 2.27 2gaqA17 GLU 27 HB3 -0.01 -0.03 0.19 -0.04 1.99 2.10 2gaqA17 GLU 27 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 2gaqA17 GLU 27 HG3 0.01 -0.05 0.01 -0.04 2.34 2.26 2gaqA17 ARG 28 H -0.21 0.39 0.08 -0.55 8.46 8.17 2gaqA17 ARG 28 HA -0.17 0.03 0.37 -0.75 4.34 3.82 2gaqA17 ARG 28 HB2 -0.09 0.07 -0.07 -0.04 1.90 1.77 2gaqA17 ARG 28 HB3 -0.03 -0.10 0.25 -0.04 1.80 1.88 2gaqA17 ARG 28 HG2 -0.58 0.10 0.10 -0.04 1.67 1.25 2gaqA17 ARG 28 HG3 -0.30 0.02 -0.06 -0.04 1.67 1.29 2gaqA17 ARG 28 HD2 -0.19 0.02 -0.02 -0.04 3.22 2.99 2gaqA17 ARG 28 HD3 -0.10 -0.05 0.04 -0.04 3.22 3.07 2gaqA17 ASN 29 H 0.05 0.73 -0.34 -0.55 8.53 8.42 2gaqA17 ASN 29 HA 0.11 0.14 0.40 -0.75 4.76 4.65 2gaqA17 ASN 29 HB2 0.04 0.25 0.05 -0.04 2.88 3.19 2gaqA17 ASN 29 HB3 0.08 -0.11 0.22 -0.04 2.79 2.93 2gaqA17 ASN 29 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 2gaqA17 ASN 29 HD22 0.04 0.08 0.05 -0.04 7.74 7.86 2gaqA17 VAL 30 H 0.25 0.51 0.08 -0.55 8.24 8.52 2gaqA17 VAL 30 HA 0.43 0.04 0.30 -0.75 4.13 4.14 2gaqA17 VAL 30 HB 0.27 0.04 0.14 -0.04 2.12 2.53 2gaqA17 VAL 30 HG13 0.28 0.01 -0.07 -0.04 0.97 1.14 2gaqA17 VAL 30 HG23 0.48 0.04 -0.02 -0.04 0.95 1.41 2gaqA17 LYS 31 H 0.18 0.14 -0.13 -0.55 8.42 8.05 2gaqA17 LYS 31 HA 0.15 0.08 0.27 -0.75 4.32 4.08 2gaqA17 LYS 31 HB2 0.07 0.03 0.09 -0.04 1.87 2.02 2gaqA17 LYS 31 HB3 0.09 -0.02 0.06 -0.04 1.79 1.87 2gaqA17 LYS 31 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 2gaqA17 LYS 31 HG3 0.03 0.03 -0.01 -0.04 1.46 1.47 2gaqA17 LYS 31 HD2 0.07 -0.02 -0.25 -0.04 1.69 1.45 2gaqA17 LYS 31 HD3 0.07 -0.00 -0.28 -0.04 1.68 1.43 2gaqA17 LYS 31 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2gaqA17 LYS 31 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2gaqA17 GLY 32 H 0.15 0.19 -0.50 -0.55 8.43 7.72 2gaqA17 GLY 32 HA2 0.10 0.06 0.40 -0.51 4.01 4.06 2gaqA17 GLY 32 HA3 0.10 0.08 0.32 -0.51 4.01 4.01 2gaqA17 MET 33 H 0.17 0.50 0.09 -0.55 8.47 8.69 2gaqA17 MET 33 HA 0.06 -0.00 0.45 -0.75 4.52 4.28 2gaqA17 MET 33 HB2 0.12 -0.09 0.14 -0.04 2.15 2.28 2gaqA17 MET 33 HB3 0.24 0.02 0.16 -0.04 2.03 2.41 2gaqA17 MET 33 HG2 0.55 -0.09 -0.03 -0.04 2.63 3.01 2gaqA17 MET 33 HG3 0.34 0.32 0.12 -0.04 2.56 3.30 2gaqA17 MET 33 HE3 -0.32 -0.04 -0.18 -0.04 2.10 1.52 2gaqA17 PHE 34 H 0.32 0.46 -0.51 -0.55 8.34 8.06 2gaqA17 PHE 34 HA 0.08 -0.03 0.24 -0.75 4.62 4.17 2gaqA17 PHE 34 HB2 0.14 0.19 0.08 -0.04 3.15 3.52 2gaqA17 PHE 34 HB3 0.12 0.12 0.02 -0.04 3.06 3.27 2gaqA17 PHE 34 HD2 0.08 -0.00 -0.03 -0.04 7.28 7.28 2gaqA17 PHE 34 HE2 -0.26 -0.02 -0.04 -0.04 7.38 7.02 2gaqA17 PHE 34 HZ 0.28 -0.04 -0.06 -0.04 7.32 7.47 2gaqA17 GLU 35 H 0.16 0.58 -0.33 -0.55 8.60 8.46 2gaqA17 GLU 35 HA 0.12 0.05 0.57 -0.75 4.29 4.29 2gaqA17 GLU 35 HB2 0.12 0.05 0.14 -0.04 2.09 2.35 2gaqA17 GLU 35 HB3 0.08 0.08 0.14 -0.04 1.99 2.24 2gaqA17 GLU 35 HG2 0.07 -0.04 0.12 -0.04 2.34 2.45 2gaqA17 GLU 35 HG3 0.07 -0.01 0.04 -0.04 2.34 2.40 2gaqA17 VAL 36 H 0.03 0.29 -0.02 -0.55 8.24 7.99 2gaqA17 VAL 36 HA -0.00 0.09 0.61 -0.75 4.13 4.07 2gaqA17 VAL 36 HB 0.01 0.00 0.02 -0.04 2.12 2.11 2gaqA17 VAL 36 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.85 2gaqA17 VAL 36 HG23 -0.01 -0.02 0.05 -0.04 0.95 0.94 2gaqA17 LEU 37 H -0.09 0.54 0.00 -0.55 8.37 8.28 2gaqA17 LEU 37 HA -0.27 -0.01 0.36 -0.75 4.35 3.68 2gaqA17 LEU 37 HB2 -0.25 0.26 0.05 -0.04 1.64 1.65 2gaqA17 LEU 37 HB3 -0.35 0.02 -0.09 -0.04 1.64 1.18 2gaqA17 LEU 37 HG -0.38 -0.01 -0.12 -0.04 1.64 1.09 2gaqA17 LEU 37 HD13 -0.40 -0.03 -0.12 -0.04 0.93 0.33 2gaqA17 LEU 37 HD23 -0.44 -0.01 -0.11 -0.04 0.89 0.29 2gaqA17 GLU 38 H -0.05 0.27 -0.38 -0.55 8.60 7.88 2gaqA17 GLU 38 HA 0.04 -0.01 0.35 -0.75 4.29 3.91 2gaqA17 GLU 38 HB2 0.08 0.11 0.28 -0.04 2.09 2.52 2gaqA17 GLU 38 HB3 0.06 -0.02 0.08 -0.04 1.99 2.06 2gaqA17 GLU 38 HG2 0.16 -0.10 0.09 -0.04 2.34 2.45 2gaqA17 GLU 38 HG3 0.26 0.14 0.11 -0.04 2.34 2.80 2gaqA17 PRO 39 HA -0.04 0.01 0.42 -0.51 4.44 4.32 2gaqA17 PRO 39 HB2 0.00 -0.01 0.04 -0.04 2.28 2.28 2gaqA17 PRO 39 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2gaqA17 PRO 39 HG2 -0.02 0.14 0.10 -0.04 2.03 2.21 2gaqA17 PRO 39 HG3 0.01 0.04 0.10 -0.04 2.03 2.13 2gaqA17 PRO 39 HD2 -0.03 -0.01 -0.74 -0.04 3.68 2.85 2gaqA17 PRO 39 HD3 0.01 0.20 0.09 -0.04 3.65 3.92 2gaqA17 LEU 40 H -0.14 0.36 -0.25 -0.55 8.37 7.80 2gaqA17 LEU 40 HA -0.16 -0.02 0.16 -0.75 4.35 3.57 2gaqA17 LEU 40 HB2 -0.49 0.06 0.01 -0.04 1.64 1.18 2gaqA17 LEU 40 HB3 -1.28 -0.09 -0.02 -0.04 1.64 0.20 2gaqA17 LEU 40 HG -0.14 0.32 0.16 -0.04 1.64 1.94 2gaqA17 LEU 40 HD13 -0.28 -0.06 -0.19 -0.04 0.93 0.35 2gaqA17 LEU 40 HD23 0.13 -0.03 -0.09 -0.04 0.89 0.86 2gaqA17 HIS 41 H -0.13 0.63 -0.37 -0.55 8.41 8.00 2gaqA17 HIS 41 HA -0.22 -0.00 0.59 -0.75 4.63 4.24 2gaqA17 HIS 41 HB2 -0.22 -0.05 -0.03 -0.04 3.26 2.92 2gaqA17 HIS 41 HB3 -0.15 0.27 0.12 -0.04 3.20 3.39 2gaqA17 HIS 41 HD2 -0.07 -0.05 0.00 -0.04 6.97 6.80 2gaqA17 HIS 41 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.66 2gaqA17 ALA 42 H -0.19 0.48 0.06 -0.55 8.40 8.20 2gaqA17 ALA 42 HA -0.36 0.01 0.41 -0.75 4.34 3.65 2gaqA17 ALA 42 HB3 -0.12 0.02 0.17 -0.04 1.41 1.44 2gaqA17 MET 43 H -0.18 0.89 0.01 -0.55 8.47 8.64 2gaqA17 MET 43 HA -0.40 0.01 0.28 -0.75 4.52 3.66 2gaqA17 MET 43 HB2 -0.08 0.06 -0.11 -0.04 2.15 1.98 2gaqA17 MET 43 HB3 -0.81 -0.09 0.01 -0.04 2.03 1.10 2gaqA17 MET 43 HG2 -0.05 -0.04 -0.02 -0.04 2.63 2.48 2gaqA17 MET 43 HG3 -0.08 0.01 0.01 -0.04 2.56 2.46 2gaqA17 MET 43 HE3 0.06 -0.00 -0.04 -0.04 2.10 2.08 2gaqA17 MET 44 H -0.26 0.33 -0.92 -0.55 8.47 7.07 2gaqA17 MET 44 HA -0.25 0.05 0.75 -0.75 4.52 4.31 2gaqA17 MET 44 HB2 0.23 -0.06 0.05 -0.04 2.15 2.32 2gaqA17 MET 44 HB3 -0.02 0.22 0.15 -0.04 2.03 2.34 2gaqA17 MET 44 HG2 0.50 -0.05 0.02 -0.04 2.63 3.05 2gaqA17 MET 44 HG3 0.30 -0.17 -0.01 -0.04 2.56 2.64 2gaqA17 MET 44 HE3 0.19 -0.01 -0.07 -0.04 2.10 2.17 2gaqA17 GLU 45 H -0.17 0.32 0.09 -0.55 8.60 8.30 2gaqA17 GLU 45 HA 0.04 0.03 0.43 -0.75 4.29 4.04 2gaqA17 GLU 45 HB2 -0.17 0.02 0.10 -0.04 2.09 1.99 2gaqA17 GLU 45 HB3 -0.12 0.02 0.14 -0.04 1.99 1.99 2gaqA17 GLU 45 HG2 0.03 0.00 0.08 -0.04 2.34 2.41 2gaqA17 GLU 45 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 2gaqA17 ARG 46 H -0.04 0.46 0.07 -0.55 8.46 8.40 2gaqA17 ARG 46 HA 0.08 -0.02 0.35 -0.75 4.34 3.99 2gaqA17 ARG 46 HB2 0.06 0.03 0.06 -0.04 1.90 2.01 2gaqA17 ARG 46 HB3 0.36 0.09 -0.12 -0.04 1.80 2.08 2gaqA17 ARG 46 HG2 0.16 -0.05 -0.03 -0.04 1.67 1.71 2gaqA17 ARG 46 HG3 0.12 0.03 0.05 -0.04 1.67 1.82 2gaqA17 ARG 46 HD2 0.03 0.00 0.03 -0.04 3.22 3.25 2gaqA17 ARG 46 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17 2gaqA17 GLY 47 H 0.32 0.05 -0.70 -0.55 8.43 7.56 2gaqA17 GLY 47 HA2 0.21 0.05 0.23 -0.51 4.01 3.99 2gaqA17 GLY 47 HA3 0.14 0.16 0.62 -0.51 4.01 4.43 2gaqA17 PRO 48 HA -0.25 -0.06 0.54 -0.51 4.44 4.16 2gaqA17 PRO 48 HB2 -0.10 0.00 -0.17 -0.04 2.28 1.97 2gaqA17 PRO 48 HB3 -0.04 0.08 0.03 -0.04 2.02 2.06 2gaqA17 PRO 48 HG2 -0.01 0.09 0.04 -0.04 2.03 2.11 2gaqA17 PRO 48 HG3 -0.00 0.01 0.03 -0.04 2.03 2.02 2gaqA17 PRO 48 HD2 0.08 0.13 0.22 -0.04 3.68 4.07 2gaqA17 PRO 48 HD3 0.17 0.13 0.15 -0.04 3.65 4.06 2gaqA17 GLN 49 H -0.34 -0.05 0.11 -0.55 8.47 7.64 2gaqA17 GLN 49 HA -0.08 0.25 0.71 -0.75 4.36 4.48 2gaqA17 GLN 49 HB2 -0.14 0.12 0.06 -0.04 2.15 2.15 2gaqA17 GLN 49 HB3 -0.24 -0.18 0.22 -0.04 2.02 1.78 2gaqA17 GLN 49 HG2 -0.11 -0.07 0.03 -0.04 2.40 2.21 2gaqA17 GLN 49 HG3 -0.09 0.09 -0.19 -0.04 2.39 2.17 2gaqA17 GLN 49 HE21 -0.05 -0.03 -0.02 -0.04 6.97 6.83 2gaqA17 GLN 49 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 2gaqA17 THR 50 H -0.17 0.02 0.11 -0.55 8.28 7.69 2gaqA17 THR 50 HA -0.09 0.16 0.39 -0.75 4.39 4.09 2gaqA17 THR 50 HB -0.10 0.11 0.11 -0.04 4.32 4.40 2gaqA17 THR 50 HG23 -0.18 -0.07 0.17 -0.04 1.22 1.10 2gaqA17 LEU 51 H -0.12 -0.01 0.03 -0.55 8.37 7.72 2gaqA17 LEU 51 HA -0.10 0.10 0.19 -0.75 4.35 3.78 2gaqA17 LEU 51 HB2 -0.07 0.07 -0.40 -0.04 1.64 1.19 2gaqA17 LEU 51 HB3 -0.07 -0.01 0.10 -0.04 1.64 1.62 2gaqA17 LEU 51 HG -0.07 0.06 0.13 -0.04 1.64 1.72 2gaqA17 LEU 51 HD13 -0.05 0.02 0.02 -0.04 0.93 0.88 2gaqA17 LEU 51 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.78 2gaqA17 LYS 52 H -0.16 -0.07 0.15 -0.55 8.42 7.79 2gaqA17 LYS 52 HA -0.11 0.31 0.86 -0.75 4.32 4.63 2gaqA17 LYS 52 HB2 -0.16 -0.09 0.16 -0.04 1.87 1.74 2gaqA17 LYS 52 HB3 -0.13 0.07 0.09 -0.04 1.79 1.79 2gaqA17 LYS 52 HG2 -0.10 0.17 -0.10 -0.04 1.46 1.39 2gaqA17 LYS 52 HG3 -0.11 -0.15 -0.14 -0.04 1.46 1.01 2gaqA17 LYS 52 HD2 -0.10 -0.02 -0.05 -0.04 1.69 1.47 2gaqA17 LYS 52 HD3 -0.09 0.05 -0.01 -0.04 1.68 1.59 2gaqA17 LYS 52 HE2 -0.07 0.03 -0.05 -0.04 2.99 2.86 2gaqA17 LYS 52 HE3 -0.08 -0.04 -0.06 -0.04 2.99 2.77 2gaqA17 GLU 53 H -0.23 0.04 0.16 -0.55 8.60 8.02 2gaqA17 GLU 53 HA -0.02 0.03 0.61 -0.75 4.29 4.15 2gaqA17 GLU 53 HB2 0.06 0.12 0.29 -0.04 2.09 2.52 2gaqA17 GLU 53 HB3 -0.37 -0.24 0.28 -0.04 1.99 1.61 2gaqA17 GLU 53 HG2 -0.41 -0.01 0.14 -0.04 2.34 2.02 2gaqA17 GLU 53 HG3 -1.36 0.21 0.16 -0.04 2.34 1.31 2gaqA17 THR 54 H -0.12 0.57 -0.37 -0.55 8.28 7.82 2gaqA17 THR 54 HA -0.42 0.06 0.47 -0.75 4.39 3.75 2gaqA17 THR 54 HB -0.13 0.03 -0.22 -0.04 4.32 3.96 2gaqA17 THR 54 HG23 -0.14 0.02 -0.04 -0.04 1.22 1.03 2gaqA17 SER 55 H -0.11 0.09 0.08 -0.55 8.46 7.97 2gaqA17 SER 55 HA -0.13 0.25 0.68 -0.75 4.49 4.54 2gaqA17 SER 55 HB2 0.17 -0.07 0.15 -0.04 3.95 4.16 2gaqA17 SER 55 HB3 0.05 0.08 0.08 -0.04 3.93 4.09 2gaqA17 PHE 56 H -0.15 0.03 0.00 -0.55 8.34 7.67 2gaqA17 PHE 56 HA 0.10 0.05 0.30 -0.75 4.62 4.32 2gaqA17 PHE 56 HB2 0.33 0.07 0.08 -0.04 3.15 3.58 2gaqA17 PHE 56 HB3 0.41 0.03 0.08 -0.04 3.06 3.54 2gaqA17 PHE 56 HD2 0.24 0.04 -0.06 -0.04 7.28 7.46 2gaqA17 PHE 56 HE2 0.18 0.02 -0.03 -0.04 7.38 7.51 2gaqA17 PHE 56 HZ 0.43 0.17 0.04 -0.04 7.32 7.92 2gaqA17 ASN 57 H -1.69 0.08 -0.15 -0.55 8.53 6.22 2gaqA17 ASN 57 HA -0.01 0.06 -0.04 -0.75 4.76 4.02 2gaqA17 ASN 57 HB2 -0.28 0.01 0.04 -0.04 2.88 2.61 2gaqA17 ASN 57 HB3 -0.39 -0.00 -0.04 -0.04 2.79 2.32 2gaqA17 ASN 57 HD21 -0.07 -0.02 -0.05 -0.04 7.03 6.85 2gaqA17 ASN 57 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 2gaqA17 GLN 58 H -0.28 -0.01 -1.27 -0.55 8.47 6.37 2gaqA17 GLN 58 HA -0.12 0.08 0.43 -0.75 4.36 3.99 2gaqA17 GLN 58 HB2 -0.20 0.17 0.02 -0.04 2.15 2.11 2gaqA17 GLN 58 HB3 -0.18 -0.02 0.04 -0.04 2.02 1.81 2gaqA17 GLN 58 HG2 -0.11 -0.01 0.02 -0.04 2.40 2.26 2gaqA17 GLN 58 HG3 -0.11 -0.03 0.04 -0.04 2.39 2.26 2gaqA17 GLN 58 HE21 -0.07 0.00 0.03 -0.04 6.97 6.88 2gaqA17 GLN 58 HE22 -0.06 -0.02 0.06 -0.04 7.69 7.63 2gaqA17 ALA 59 H -0.33 0.21 -0.05 -0.55 8.40 7.69 2gaqA17 ALA 59 HA -0.10 0.19 0.78 -0.75 4.34 4.46 2gaqA17 ALA 59 HB3 -0.39 0.00 0.07 -0.04 1.41 1.06 2gaqA17 TYR 60 H -0.64 0.17 0.22 -0.55 8.29 7.49 2gaqA17 TYR 60 HA 0.08 0.08 0.35 -0.75 4.56 4.31 2gaqA17 TYR 60 HB2 0.23 -0.12 0.25 -0.04 3.06 3.38 2gaqA17 TYR 60 HB3 0.14 -0.05 0.17 -0.04 2.98 3.20 2gaqA17 TYR 60 HD2 0.17 -0.04 -0.05 -0.04 7.15 7.18 2gaqA17 TYR 60 HE2 0.08 0.03 -0.07 -0.04 6.85 6.85 2gaqA17 GLY 61 H 0.05 0.59 -0.66 -0.55 8.43 7.87 2gaqA17 GLY 61 HA2 0.12 -0.01 0.24 -0.51 4.01 3.84 2gaqA17 GLY 61 HA3 0.05 0.17 0.20 -0.51 4.01 3.92 2gaqA17 ARG 62 H 0.09 0.06 -0.56 -0.55 8.46 7.50 2gaqA17 ARG 62 HA -0.01 0.11 0.58 -0.75 4.34 4.26 2gaqA17 ARG 62 HB2 0.01 0.02 -0.00 -0.04 1.90 1.88 2gaqA17 ARG 62 HB3 -0.04 0.00 0.11 -0.04 1.80 1.83 2gaqA17 ARG 62 HG2 -0.01 0.03 -0.07 -0.04 1.67 1.58 2gaqA17 ARG 62 HG3 0.02 -0.04 -0.23 -0.04 1.67 1.38 2gaqA17 ARG 62 HD2 0.00 0.02 -0.02 -0.04 3.22 3.17 2gaqA17 ARG 62 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2gaqA17 ASP 63 H 0.12 0.51 -0.35 -0.55 8.40 8.14 2gaqA17 ASP 63 HA -0.07 0.11 0.29 -0.75 4.63 4.21 2gaqA17 ASP 63 HB2 0.26 0.03 0.20 -0.04 2.71 3.17 2gaqA17 ASP 63 HB3 0.15 -0.03 0.15 -0.04 2.70 2.93 2gaqA17 LEU 64 H -0.13 0.18 0.02 -0.55 8.37 7.89 2gaqA17 LEU 64 HA -0.23 0.04 0.18 -0.75 4.35 3.59 2gaqA17 LEU 64 HB2 -0.40 0.07 -0.05 -0.04 1.64 1.23 2gaqA17 LEU 64 HB3 -0.35 0.01 0.04 -0.04 1.64 1.31 2gaqA17 LEU 64 HG -0.44 0.06 -0.21 -0.04 1.64 1.02 2gaqA17 LEU 64 HD13 -1.40 0.05 -0.18 -0.04 0.93 -0.64 2gaqA17 LEU 64 HD23 -0.61 -0.03 -0.01 -0.04 0.89 0.21 2gaqA17 MET 65 H -0.11 0.04 -0.50 -0.55 8.47 7.36 2gaqA17 MET 65 HA -0.02 0.08 0.27 -0.75 4.52 4.09 2gaqA17 MET 65 HB2 0.15 -0.04 -0.01 -0.04 2.15 2.21 2gaqA17 MET 65 HB3 0.05 -0.02 -0.12 -0.04 2.03 1.90 2gaqA17 MET 65 HG2 0.10 -0.04 -0.01 -0.04 2.63 2.64 2gaqA17 MET 65 HG3 0.13 0.06 0.02 -0.04 2.56 2.73 2gaqA17 MET 65 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.06 2gaqA17 GLU 66 H -0.13 0.32 -0.35 -0.55 8.60 7.88 2gaqA17 GLU 66 HA -0.14 -0.02 0.31 -0.75 4.29 3.69 2gaqA17 GLU 66 HB2 -0.07 -0.03 0.12 -0.04 2.09 2.08 2gaqA17 GLU 66 HB3 -0.15 0.29 0.11 -0.04 1.99 2.21 2gaqA17 GLU 66 HG2 -0.06 0.00 -0.01 -0.04 2.34 2.23 2gaqA17 GLU 66 HG3 -0.06 -0.10 0.03 -0.04 2.34 2.18 2gaqA17 ALA 67 H -0.42 0.56 -0.30 -0.55 8.40 7.69 2gaqA17 ALA 67 HA -1.25 -0.02 0.32 -0.75 4.34 2.64 2gaqA17 ALA 67 HB3 -0.92 -0.04 -0.10 -0.04 1.41 0.32 2gaqA17 GLN 68 H -0.56 0.64 -0.23 -0.55 8.47 7.77 2gaqA17 GLN 68 HA -0.68 0.08 0.63 -0.75 4.36 3.64 2gaqA17 GLN 68 HB2 -0.44 -0.04 -0.07 -0.04 2.15 1.55 2gaqA17 GLN 68 HB3 -0.44 0.13 0.03 -0.04 2.02 1.70 2gaqA17 GLN 68 HG2 -0.19 0.03 -0.15 -0.04 2.40 2.05 2gaqA17 GLN 68 HG3 -0.40 -0.04 -0.23 -0.04 2.39 1.68 2gaqA17 GLN 68 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 2gaqA17 GLN 68 HE22 -0.26 0.14 0.04 -0.04 7.69 7.56 2gaqA17 GLU 69 H -0.37 0.72 0.23 -0.55 8.60 8.64 2gaqA17 GLU 69 HA -0.16 0.03 0.53 -0.75 4.29 3.94 2gaqA17 GLU 69 HB2 -0.17 0.29 0.13 -0.04 2.09 2.30 2gaqA17 GLU 69 HB3 -0.06 -0.03 0.06 -0.04 1.99 1.92 2gaqA17 GLU 69 HG2 -0.02 -0.06 0.16 -0.04 2.34 2.38 2gaqA17 GLU 69 HG3 0.02 0.03 0.04 -0.04 2.34 2.40 2gaqA17 TRP 70 H -0.05 0.36 -0.52 -0.55 7.97 7.20 2gaqA17 TRP 70 HA -0.04 0.00 0.33 -0.75 4.62 4.16 2gaqA17 TRP 70 HB2 -0.06 -0.15 0.06 -0.04 3.23 3.03 2gaqA17 TRP 70 HB3 -0.14 0.28 0.06 -0.04 3.23 3.39 2gaqA17 TRP 70 HD1 -0.02 0.11 -0.42 -0.04 7.22 6.85 2gaqA17 TRP 70 HE1 -0.51 -0.02 -0.02 -0.04 10.20 9.61 2gaqA17 TRP 70 HE3 -0.22 -0.03 -0.10 -0.04 7.59 7.20 2gaqA17 TRP 70 HZ2 -0.37 -0.03 -0.02 -0.04 7.44 6.98 2gaqA17 TRP 70 HZ3 -0.49 0.05 -0.57 -0.04 7.13 6.08 2gaqA17 TRP 70 HH2 -0.74 -0.08 -0.01 -0.04 7.19 6.32 2gaqA17 CYS 71 H 0.41 0.42 -0.81 -0.55 8.50 7.98 2gaqA17 CYS 71 HA 0.31 0.01 0.26 -0.75 4.58 4.40 2gaqA17 CYS 71 HB2 0.19 -0.01 0.05 -0.04 2.97 3.16 2gaqA17 CYS 71 HB3 0.34 0.16 0.09 -0.04 2.97 3.52 2gaqA17 ARG 72 H 0.12 0.38 -0.24 -0.55 8.46 8.17 2gaqA17 ARG 72 HA 0.04 0.03 0.09 -0.75 4.34 3.75 2gaqA17 ARG 72 HB2 0.07 0.13 0.14 -0.04 1.90 2.19 2gaqA17 ARG 72 HB3 0.05 0.01 0.05 -0.04 1.80 1.86 2gaqA17 ARG 72 HG2 0.03 -0.02 0.06 -0.04 1.67 1.70 2gaqA17 ARG 72 HG3 0.04 0.01 0.04 -0.04 1.67 1.72 2gaqA17 ARG 72 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 2gaqA17 ARG 72 HD3 0.03 0.02 0.01 -0.04 3.22 3.25 2gaqA17 LYS 73 H 0.09 0.36 -0.22 -0.55 8.42 8.10 2gaqA17 LYS 73 HA 0.01 0.02 0.50 -0.75 4.32 4.09 2gaqA17 LYS 73 HB2 0.11 0.11 0.23 -0.04 1.87 2.28 2gaqA17 LYS 73 HB3 0.03 -0.05 0.12 -0.04 1.79 1.85 2gaqA17 LYS 73 HG2 0.03 0.01 0.03 -0.04 1.46 1.48 2gaqA17 LYS 73 HG3 0.05 -0.03 0.01 -0.04 1.46 1.45 2gaqA17 LYS 73 HD2 0.08 -0.01 0.02 -0.04 1.69 1.74 2gaqA17 LYS 73 HD3 0.04 0.02 0.00 -0.04 1.68 1.69 2gaqA17 LYS 73 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 2gaqA17 LYS 73 HE3 0.11 -0.00 0.01 -0.04 2.99 3.07 2gaqA17 TYR 74 H 0.01 0.96 0.12 -0.55 8.29 8.83 2gaqA17 TYR 74 HA -0.34 -0.13 0.17 -0.75 4.56 3.51 2gaqA17 TYR 74 HB2 -1.01 -0.03 -0.12 -0.04 3.06 1.85 2gaqA17 TYR 74 HB3 -0.30 0.06 -0.10 -0.04 2.98 2.60 2gaqA17 TYR 74 HD2 -0.55 -0.01 -0.10 -0.04 7.15 6.44 2gaqA17 TYR 74 HE2 -0.56 -0.03 -0.14 -0.04 6.85 6.08 2gaqA17 MET 75 H -0.04 0.54 -0.44 -0.55 8.47 7.98 2gaqA17 MET 75 HA -0.18 0.05 0.64 -0.75 4.52 4.28 2gaqA17 MET 75 HB2 -0.02 0.12 0.01 -0.04 2.15 2.22 2gaqA17 MET 75 HB3 -0.05 -0.04 -0.08 -0.04 2.03 1.82 2gaqA17 MET 75 HG2 -0.08 -0.03 -0.06 -0.04 2.63 2.42 2gaqA17 MET 75 HG3 0.01 -0.08 -0.17 -0.04 2.56 2.29 2gaqA17 MET 75 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.99 2gaqA17 LYS 76 H -0.05 0.41 0.15 -0.55 8.42 8.38 2gaqA17 LYS 76 HA -0.06 0.11 0.61 -0.75 4.32 4.23 2gaqA17 LYS 76 HB2 -0.02 0.14 0.25 -0.04 1.87 2.20 2gaqA17 LYS 76 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.79 2gaqA17 LYS 76 HG2 -0.03 -0.01 0.05 -0.04 1.46 1.43 2gaqA17 LYS 76 HG3 -0.03 0.01 0.03 -0.04 1.46 1.42 2gaqA17 LYS 76 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2gaqA17 LYS 76 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2gaqA17 LYS 76 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2gaqA17 LYS 76 HE3 -0.02 0.00 0.01 -0.04 2.99 2.95 2gaqA17 SER 77 H -0.06 0.55 0.27 -0.55 8.46 8.68 2gaqA17 SER 77 HA -0.05 0.05 0.41 -0.75 4.49 4.15 2gaqA17 SER 77 HB2 -0.03 -0.04 0.16 -0.04 3.95 4.00 2gaqA17 SER 77 HB3 -0.05 -0.02 0.04 -0.04 3.93 3.86 2gaqA17 GLY 78 H -0.15 0.21 -0.42 -0.55 8.43 7.53 2gaqA17 GLY 78 HA2 -0.43 0.20 0.22 -0.51 4.01 3.49 2gaqA17 GLY 78 HA3 -0.24 0.11 0.20 -0.51 4.01 3.57 2gaqA17 ASN 79 H -0.08 0.05 -0.45 -0.55 8.53 7.50 2gaqA17 ASN 79 HA -0.04 0.23 0.89 -0.75 4.76 5.08 2gaqA17 ASN 79 HB2 -0.05 0.36 -0.10 -0.04 2.88 3.05 2gaqA17 ASN 79 HB3 -0.03 -0.21 -0.05 -0.04 2.79 2.45 2gaqA17 ASN 79 HD21 -0.02 -0.00 0.00 -0.04 7.03 6.97 2gaqA17 ASN 79 HD22 -0.01 0.03 0.02 -0.04 7.74 7.73 2gaqA17 VAL 80 H 0.01 0.32 0.16 -0.55 8.24 8.18 2gaqA17 VAL 80 HA -0.00 -0.01 0.38 -0.75 4.13 3.75 2gaqA17 VAL 80 HB 0.06 0.09 0.12 -0.04 2.12 2.35 2gaqA17 VAL 80 HG13 0.17 -0.00 0.06 -0.04 0.97 1.16 2gaqA17 VAL 80 HG23 0.10 0.04 0.09 -0.04 0.95 1.13 2gaqA17 LYS 81 H -0.01 0.08 -0.67 -0.55 8.42 7.26 2gaqA17 LYS 81 HA 0.01 0.06 0.18 -0.75 4.32 3.81 2gaqA17 LYS 81 HB2 -0.01 0.04 -0.02 -0.04 1.87 1.83 2gaqA17 LYS 81 HB3 -0.00 0.06 0.04 -0.04 1.79 1.85 2gaqA17 LYS 81 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.34 2gaqA17 LYS 81 HG3 -0.00 0.08 0.00 -0.04 1.46 1.49 2gaqA17 LYS 81 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 2gaqA17 LYS 81 HD3 0.02 -0.10 -0.11 -0.04 1.68 1.45 2gaqA17 LYS 81 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 2gaqA17 LYS 81 HE3 0.00 0.05 -0.00 -0.04 2.99 3.00 2gaqA17 ASP 82 H -0.07 0.37 -0.39 -0.55 8.40 7.76 2gaqA17 ASP 82 HA 0.05 0.13 0.65 -0.75 4.63 4.70 2gaqA17 ASP 82 HB2 -0.18 0.11 0.07 -0.04 2.71 2.67 2gaqA17 ASP 82 HB3 -0.15 0.02 -0.06 -0.04 2.70 2.47 2gaqA17 LEU 83 H -0.26 0.13 -0.02 -0.55 8.37 7.67 2gaqA17 LEU 83 HA -0.32 0.02 0.38 -0.75 4.35 3.68 2gaqA17 LEU 83 HB2 -0.07 -0.03 0.25 -0.04 1.64 1.75 2gaqA17 LEU 83 HB3 0.04 0.03 0.08 -0.04 1.64 1.75 2gaqA17 LEU 83 HG 0.00 0.02 0.00 -0.04 1.64 1.62 2gaqA17 LEU 83 HD13 -0.10 0.00 0.01 -0.04 0.93 0.80 2gaqA17 LEU 83 HD23 -1.14 0.01 -0.07 -0.04 0.89 -0.36 2gaqA17 THR 84 H -0.02 0.85 -0.03 -0.55 8.28 8.52 2gaqA17 THR 84 HA 0.32 0.00 0.24 -0.75 4.39 4.20 2gaqA17 THR 84 HB 0.13 -0.04 0.01 -0.04 4.32 4.38 2gaqA17 THR 84 HG23 0.02 0.08 -0.11 -0.04 1.22 1.17 2gaqA17 GLN 85 H -0.12 0.39 -0.71 -0.55 8.47 7.49 2gaqA17 GLN 85 HA -0.05 0.08 0.60 -0.75 4.36 4.24 2gaqA17 GLN 85 HB2 -0.03 0.16 0.19 -0.04 2.15 2.42 2gaqA17 GLN 85 HB3 -0.10 -0.06 0.03 -0.04 2.02 1.85 2gaqA17 GLN 85 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.29 2gaqA17 GLN 85 HG3 -0.03 0.01 0.02 -0.04 2.39 2.36 2gaqA17 GLN 85 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 2gaqA17 GLN 85 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 2gaqA17 ALA 86 H -0.33 0.45 0.15 -0.55 8.40 8.12 2gaqA17 ALA 86 HA -0.82 -0.03 0.46 -0.75 4.34 3.19 2gaqA17 ALA 86 HB3 -1.24 0.03 0.09 -0.04 1.41 0.24 2gaqA17 TRP 87 H -0.94 0.65 -0.09 -0.55 7.97 7.04 2gaqA17 TRP 87 HA 0.22 -0.01 0.33 -0.75 4.62 4.41 2gaqA17 TRP 87 HB2 0.08 0.16 0.04 -0.04 3.23 3.47 2gaqA17 TRP 87 HB3 0.23 -0.01 0.07 -0.04 3.23 3.48 2gaqA17 TRP 87 HD1 0.01 0.02 -0.14 -0.04 7.22 7.07 2gaqA17 TRP 87 HE1 -0.43 -0.07 -0.24 -0.04 10.20 9.42 2gaqA17 TRP 87 HE3 0.32 -0.02 -0.06 -0.04 7.59 7.78 2gaqA17 TRP 87 HZ2 -0.79 -0.03 -0.05 -0.04 7.44 6.53 2gaqA17 TRP 87 HZ3 0.11 0.01 -0.12 -0.04 7.13 7.09 2gaqA17 TRP 87 HH2 -0.01 -0.03 -0.07 -0.04 7.19 7.04 2gaqA17 ASP 88 H -0.01 0.25 -0.72 -0.55 8.40 7.38 2gaqA17 ASP 88 HA 0.20 0.01 0.17 -0.75 4.63 4.25 2gaqA17 ASP 88 HB2 0.06 0.07 0.16 -0.04 2.71 2.96 2gaqA17 ASP 88 HB3 -0.03 0.15 0.22 -0.04 2.70 2.99 2gaqA17 LEU 89 H -0.24 0.43 0.04 -0.55 8.37 8.06 2gaqA17 LEU 89 HA -0.09 -0.01 0.32 -0.75 4.35 3.81 2gaqA17 LEU 89 HB2 -0.64 0.05 0.18 -0.04 1.64 1.19 2gaqA17 LEU 89 HB3 -0.34 -0.15 -0.02 -0.04 1.64 1.09 2gaqA17 LEU 89 HG -0.23 0.07 -0.00 -0.04 1.64 1.43 2gaqA17 LEU 89 HD13 -0.36 0.03 -0.05 -0.04 0.93 0.51 2gaqA17 LEU 89 HD23 -0.14 -0.03 -0.09 -0.04 0.89 0.59 2gaqA17 TYR 90 H -0.35 0.92 0.05 -0.55 8.29 8.36 2gaqA17 TYR 90 HA -0.03 -0.06 0.35 -0.75 4.56 4.06 2gaqA17 TYR 90 HB2 0.20 0.10 0.10 -0.04 3.06 3.42 2gaqA17 TYR 90 HB3 0.11 -0.02 0.05 -0.04 2.98 3.08 2gaqA17 TYR 90 HD2 0.03 -0.07 -0.19 -0.04 7.15 6.88 2gaqA17 TYR 90 HE2 -0.49 -0.03 -0.12 -0.04 6.85 6.17 2gaqA17 TYR 91 H 0.34 0.62 -0.13 -0.55 8.29 8.56 2gaqA17 TYR 91 HA 0.10 0.00 0.40 -0.75 4.56 4.31 2gaqA17 TYR 91 HB2 0.08 0.03 0.11 -0.04 3.06 3.23 2gaqA17 TYR 91 HB3 0.10 0.05 0.11 -0.04 2.98 3.21 2gaqA17 TYR 91 HD2 -0.14 -0.00 -0.05 -0.04 7.15 6.92 2gaqA17 TYR 91 HE2 -0.10 -0.00 -0.05 -0.04 6.85 6.65 2gaqA17 HIS 92 H 0.22 0.84 0.04 -0.55 8.41 8.97 2gaqA17 HIS 92 HA -0.10 0.00 0.33 -0.75 4.63 4.11 2gaqA17 HIS 92 HB2 0.00 0.07 0.15 -0.04 3.26 3.45 2gaqA17 HIS 92 HB3 -0.07 0.01 0.23 -0.04 3.20 3.32 2gaqA17 HIS 92 HD2 -0.24 -0.05 -0.06 -0.04 6.97 6.58 2gaqA17 HIS 92 HE1 -0.02 0.01 0.00 -0.04 7.75 7.70 2gaqA17 VAL 93 H 0.03 0.57 -0.20 -0.55 8.24 8.10 2gaqA17 VAL 93 HA -0.32 -0.07 0.37 -0.75 4.13 3.36 2gaqA17 VAL 93 HB -0.05 0.07 0.15 -0.04 2.12 2.24 2gaqA17 VAL 93 HG13 0.03 0.02 -0.02 -0.04 0.97 0.96 2gaqA17 VAL 93 HG23 -0.06 -0.06 0.07 -0.04 0.95 0.87 2gaqA17 PHE 94 H 0.13 0.74 0.04 -0.55 8.34 8.70 2gaqA17 PHE 94 HA -0.10 -0.03 0.40 -0.75 4.62 4.13 2gaqA17 PHE 94 HB2 0.03 0.07 0.11 -0.04 3.15 3.32 2gaqA17 PHE 94 HB3 -0.14 0.21 0.18 -0.04 3.06 3.28 2gaqA17 PHE 94 HD2 -0.09 0.03 -0.17 -0.04 7.28 7.01 2gaqA17 PHE 94 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 2gaqA17 PHE 94 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.28 2gaqA17 ARG 95 H -0.12 0.39 -0.45 -0.55 8.46 7.73 2gaqA17 ARG 95 HA -0.24 0.07 0.76 -0.75 4.34 4.18 2gaqA17 ARG 95 HB2 -0.21 0.18 0.12 -0.04 1.90 1.94 2gaqA17 ARG 95 HB3 -0.17 -0.01 0.04 -0.04 1.80 1.62 2gaqA17 ARG 95 HG2 -0.03 0.02 0.03 -0.04 1.67 1.65 2gaqA17 ARG 95 HG3 -0.11 0.01 0.01 -0.04 1.67 1.55 2gaqA17 ARG 95 HD2 -0.09 -0.01 0.03 -0.04 3.22 3.11 2gaqA17 ARG 95 HD3 -0.06 -0.06 0.08 -0.04 3.22 3.14 2gaqA17 ARG 96 H -0.26 0.31 0.16 -0.55 8.46 8.12 2gaqA17 ARG 96 HA -0.10 0.05 0.44 -0.75 4.34 3.98 2gaqA17 ARG 96 HB2 -0.42 -0.11 0.32 -0.04 1.90 1.66 2gaqA17 ARG 96 HB3 -0.33 -0.03 0.10 -0.04 1.80 1.49 2gaqA17 ARG 96 HG2 -0.57 0.34 0.18 -0.04 1.67 1.57 2gaqA17 ARG 96 HG3 -0.96 -0.09 -0.07 -0.04 1.67 0.50 2gaqA17 ARG 96 HD2 -0.19 -0.04 0.02 -0.04 3.22 2.97 2gaqA17 ARG 96 HD3 -0.14 -0.01 0.05 -0.04 3.22 3.08 2gaqA17 ILE 97 H -0.10 0.60 0.17 -0.55 8.25 8.38 2gaqA17 ILE 97 HA 0.19 -0.01 0.32 -0.75 4.18 3.92 2gaqA17 ILE 97 HB -0.00 0.02 0.03 -0.04 1.89 1.89 2gaqA17 ILE 97 HG12 0.02 -0.15 -0.16 -0.04 1.49 1.16 2gaqA17 ILE 97 HG13 -0.19 0.27 -0.25 -0.04 1.21 1.00 2gaqA17 ILE 97 HG23 0.41 -0.05 0.02 -0.04 0.93 1.27 2gaqA17 ILE 97 HD13 -0.05 -0.00 -0.23 -0.04 0.88 0.55 2gaqA17 SER 98 H -0.23 0.04 -1.10 -0.55 8.46 6.62 2gaqA17 SER 98 HA -0.43 0.04 0.64 -0.75 4.49 3.99 2gaqA17 SER 98 HB2 -0.54 0.29 0.13 -0.04 3.95 3.79 2gaqA17 SER 98 HB3 -0.26 0.05 0.01 -0.04 3.93 3.69 2gaqA17 LYS 99 H -0.07 0.58 0.05 -0.55 8.42 8.43 2gaqA17 LYS 99 HA -0.01 0.01 0.34 -0.75 4.32 3.91 2gaqA17 LYS 99 HB2 0.08 0.16 -0.14 -0.04 1.87 1.93 2gaqA17 LYS 99 HB3 0.03 -0.06 0.26 -0.04 1.79 1.98 2gaqA17 LYS 99 HG2 0.05 0.25 0.12 -0.04 1.46 1.84 2gaqA17 LYS 99 HG3 0.06 -0.07 -0.02 -0.04 1.46 1.39 2gaqA17 LYS 99 HD2 0.03 -0.05 0.04 -0.04 1.69 1.66 2gaqA17 LYS 99 HD3 0.02 -0.02 0.06 -0.04 1.68 1.70 2gaqA17 LYS 99 HE2 0.01 0.04 0.08 -0.04 2.99 3.07 2gaqA17 LYS 99 HE3 0.03 -0.03 0.05 -0.04 2.99 3.00 2gaqA17 GLN 100 H -0.05 0.12 -0.22 -0.55 8.47 7.78 2gaqA17 GLN 100 HA -0.00 0.09 0.16 -0.75 4.36 3.85 2gaqA17 GLN 100 HB2 -0.04 0.03 0.06 -0.04 2.15 2.15 2gaqA17 GLN 100 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.00 2gaqA17 GLN 100 HG2 0.00 0.00 0.03 -0.04 2.40 2.39 2gaqA17 GLN 100 HG3 -0.00 0.01 0.03 -0.04 2.39 2.39 2gaqA17 GLN 100 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 2gaqA17 GLN 100 HE22 0.06 -0.01 0.01 -0.04 7.69 7.70