============================================================================= 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 -0.724 -7.296 -7.802 -99.200 -91.000 TRP6 9 1.020 -2.646 -8.151 -6.793 -99.200 -91.000 HIS 10 0.900 8.105 -8.104 -2.719 -99.200 -91.000 TRP 13 1.040 1.112 -3.482 -2.568 -99.200 -91.000 TRP6 13 1.020 0.522 -4.337 -0.479 -99.200 -91.000 HIS 14 0.900 10.081 -4.015 -1.613 -99.200 -91.000 TYR 24 0.840 0.936 11.499 5.879 -99.200 -91.000 PHE 25 1.000 10.107 10.022 5.734 -99.200 -91.000 PHE 34 1.000 -4.962 9.716 0.366 -99.200 -91.000 HIS 41 0.900 -9.285 1.379 -4.800 -99.200 -91.000 PHE 56 1.000 1.770 -8.387 -1.128 -99.200 -91.000 TYR 60 0.840 2.719 -8.661 6.827 -99.200 -91.000 TRP 70 1.040 -9.366 1.559 7.797 -99.200 -91.000 TRP6 70 1.020 -7.691 1.948 9.375 -99.200 -91.000 TYR 74 0.840 -8.287 10.127 1.764 -99.200 -91.000 TRP 87 1.040 3.971 7.399 9.520 -99.200 -91.000 TRP6 87 1.020 6.004 7.034 8.427 -99.200 -91.000 TYR 90 0.840 -0.310 3.436 3.504 -99.200 -91.000 TYR 91 0.840 8.915 3.794 8.614 -99.200 -91.000 HIS 92 0.900 4.413 -3.066 11.842 -99.200 -91.000 PHE 94 1.000 10.167 1.026 3.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gaqA1 GLU 1 HA -0.01 -0.14 0.14 -0.75 4.29 3.53 2gaqA1 GLU 1 HB2 0.00 -0.04 0.02 -0.04 2.09 2.03 2gaqA1 GLU 1 HB3 -0.00 0.02 0.04 -0.04 1.99 2.01 2gaqA1 GLU 1 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.30 2gaqA1 GLU 1 HG3 -0.00 0.02 -0.18 -0.04 2.34 2.14 2gaqA1 LEU 2 H 0.00 0.07 0.04 -0.55 8.37 7.93 2gaqA1 LEU 2 HA 0.01 -0.25 0.35 -0.75 4.35 3.70 2gaqA1 LEU 2 HB2 0.01 -0.02 -0.10 -0.04 1.64 1.49 2gaqA1 LEU 2 HB3 0.01 0.02 -0.06 -0.04 1.64 1.56 2gaqA1 LEU 2 HG -0.00 0.32 -0.17 -0.04 1.64 1.74 2gaqA1 LEU 2 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 2gaqA1 LEU 2 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 2gaqA1 ILE 3 H -0.01 0.01 -0.08 -0.55 8.25 7.62 2gaqA1 ILE 3 HA -0.01 0.25 0.49 -0.75 4.18 4.15 2gaqA1 ILE 3 HB -0.02 0.06 0.04 -0.04 1.89 1.93 2gaqA1 ILE 3 HG12 -0.02 0.04 -0.18 -0.04 1.49 1.29 2gaqA1 ILE 3 HG13 -0.04 0.03 -0.02 -0.04 1.21 1.15 2gaqA1 ILE 3 HG23 -0.03 0.02 -0.06 -0.04 0.93 0.82 2gaqA1 ILE 3 HD13 -0.03 -0.10 0.06 -0.04 0.88 0.77 2gaqA1 ARG 4 H -0.01 -0.28 -0.19 -0.55 8.46 7.44 2gaqA1 ARG 4 HA -0.01 0.27 0.66 -0.75 4.34 4.51 2gaqA1 ARG 4 HB2 -0.01 -0.28 0.15 -0.04 1.90 1.72 2gaqA1 ARG 4 HB3 -0.01 0.10 0.05 -0.04 1.80 1.90 2gaqA1 ARG 4 HG2 -0.02 0.23 -0.49 -0.04 1.67 1.35 2gaqA1 ARG 4 HG3 -0.02 -0.07 -0.10 -0.04 1.67 1.44 2gaqA1 ARG 4 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.16 2gaqA1 ARG 4 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 2gaqA1 VAL 5 H 0.00 -0.04 0.16 -0.55 8.24 7.82 2gaqA1 VAL 5 HA 0.01 0.30 0.70 -0.75 4.13 4.39 2gaqA1 VAL 5 HB 0.01 0.10 -0.07 -0.04 2.12 2.13 2gaqA1 VAL 5 HG13 0.02 -0.05 0.02 -0.04 0.97 0.92 2gaqA1 VAL 5 HG23 0.02 0.03 0.06 -0.04 0.95 1.02 2gaqA1 ALA 6 H 0.01 -0.15 0.08 -0.55 8.40 7.79 2gaqA1 ALA 6 HA 0.02 -0.12 0.29 -0.75 4.34 3.78 2gaqA1 ALA 6 HB3 0.03 0.09 0.14 -0.04 1.41 1.62 2gaqA1 ILE 7 H 0.02 -0.16 -0.25 -0.55 8.25 7.31 2gaqA1 ILE 7 HA 0.07 0.18 0.22 -0.75 4.18 3.90 2gaqA1 ILE 7 HB 0.05 0.08 0.04 -0.04 1.89 2.03 2gaqA1 ILE 7 HG12 0.09 0.03 -0.01 -0.04 1.49 1.56 2gaqA1 ILE 7 HG13 0.11 -0.11 -0.10 -0.04 1.21 1.06 2gaqA1 ILE 7 HG23 0.00 -0.13 0.11 -0.04 0.93 0.87 2gaqA1 ILE 7 HD13 0.14 0.04 -0.06 -0.04 0.88 0.96 2gaqA1 LEU 8 H 0.01 -0.01 0.05 -0.55 8.37 7.88 2gaqA1 LEU 8 HA -0.03 -0.12 0.38 -0.75 4.35 3.83 2gaqA1 LEU 8 HB2 0.09 0.24 -0.35 -0.04 1.64 1.58 2gaqA1 LEU 8 HB3 0.17 -0.12 0.03 -0.04 1.64 1.68 2gaqA1 LEU 8 HG -0.00 0.14 -0.03 -0.04 1.64 1.70 2gaqA1 LEU 8 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.79 2gaqA1 LEU 8 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 2gaqA1 TRP 9 H 0.11 0.03 0.13 -0.55 7.97 7.69 2gaqA1 TRP 9 HA 0.01 0.21 0.65 -0.75 4.62 4.74 2gaqA1 TRP 9 HB2 0.07 -0.12 0.19 -0.04 3.23 3.33 2gaqA1 TRP 9 HB3 -0.29 0.10 0.03 -0.04 3.23 3.02 2gaqA1 TRP 9 HD1 0.03 -0.02 -0.16 -0.04 7.22 7.04 2gaqA1 TRP 9 HE1 0.03 -0.00 0.01 -0.04 10.20 10.19 2gaqA1 TRP 9 HE3 -0.03 -0.13 0.09 -0.04 7.59 7.48 2gaqA1 TRP 9 HZ2 0.01 -0.02 -0.03 -0.04 7.44 7.37 2gaqA1 TRP 9 HZ3 -0.03 -0.01 -0.01 -0.04 7.13 7.04 2gaqA1 TRP 9 HH2 0.00 -0.03 -0.46 -0.04 7.19 6.66 2gaqA1 HIS 10 H 0.49 0.06 0.04 -0.55 8.41 8.45 2gaqA1 HIS 10 HA -0.25 0.06 0.30 -0.75 4.63 3.99 2gaqA1 HIS 10 HB2 0.36 0.03 0.10 -0.04 3.26 3.72 2gaqA1 HIS 10 HB3 0.23 -0.13 0.09 -0.04 3.20 3.34 2gaqA1 HIS 10 HD2 0.15 -0.10 -0.18 -0.04 6.97 6.79 2gaqA1 HIS 10 HE1 0.18 0.39 0.06 -0.04 7.75 8.34 2gaqA1 GLU 11 H 0.30 0.02 -0.59 -0.55 8.60 7.79 2gaqA1 GLU 11 HA 0.14 0.06 0.45 -0.75 4.29 4.19 2gaqA1 GLU 11 HB2 0.17 0.40 0.30 -0.04 2.09 2.92 2gaqA1 GLU 11 HB3 0.12 -0.00 0.19 -0.04 1.99 2.26 2gaqA1 GLU 11 HG2 0.35 -0.25 0.03 -0.04 2.34 2.44 2gaqA1 GLU 11 HG3 0.14 0.29 0.11 -0.04 2.34 2.84 2gaqA1 MET 12 H 0.19 0.34 -0.05 -0.55 8.47 8.40 2gaqA1 MET 12 HA 0.10 0.01 0.27 -0.75 4.52 4.15 2gaqA1 MET 12 HB2 0.11 -0.02 0.05 -0.04 2.15 2.24 2gaqA1 MET 12 HB3 0.16 0.05 0.10 -0.04 2.03 2.30 2gaqA1 MET 12 HG2 0.22 0.33 0.03 -0.04 2.63 3.18 2gaqA1 MET 12 HG3 0.19 -0.05 -0.25 -0.04 2.56 2.40 2gaqA1 MET 12 HE3 -0.08 0.00 -0.10 -0.04 2.10 1.88 2gaqA1 TRP 13 H 0.24 0.47 -0.46 -0.55 7.97 7.67 2gaqA1 TRP 13 HA -0.15 0.00 0.48 -0.75 4.62 4.20 2gaqA1 TRP 13 HB2 -0.31 -0.04 -0.09 -0.04 3.23 2.75 2gaqA1 TRP 13 HB3 -0.39 0.01 -0.06 -0.04 3.23 2.75 2gaqA1 TRP 13 HD1 -0.18 0.03 -0.20 -0.04 7.22 6.83 2gaqA1 TRP 13 HE1 -0.23 0.16 -0.10 -0.04 10.20 9.99 2gaqA1 TRP 13 HE3 -0.76 0.07 -0.09 -0.04 7.59 6.77 2gaqA1 TRP 13 HZ2 -0.00 0.09 -0.10 -0.04 7.44 7.39 2gaqA1 TRP 13 HZ3 -0.09 0.00 -0.02 -0.04 7.13 6.98 2gaqA1 TRP 13 HH2 0.13 -0.06 -0.09 -0.04 7.19 7.12 2gaqA1 HIS 14 H 0.08 0.73 -0.00 -0.55 8.41 8.67 2gaqA1 HIS 14 HA -0.06 0.03 0.21 -0.75 4.63 4.06 2gaqA1 HIS 14 HB2 -0.12 0.24 0.33 -0.04 3.26 3.67 2gaqA1 HIS 14 HB3 -0.05 -0.05 0.16 -0.04 3.20 3.22 2gaqA1 HIS 14 HD2 -0.21 -0.04 0.08 -0.04 6.97 6.75 2gaqA1 HIS 14 HE1 -0.03 0.28 0.13 -0.04 7.75 8.10 2gaqA1 GLU 15 H 0.10 0.32 -0.13 -0.55 8.60 8.34 2gaqA1 GLU 15 HA 0.05 0.03 0.38 -0.75 4.29 4.00 2gaqA1 GLU 15 HB2 0.04 0.08 0.09 -0.04 2.09 2.26 2gaqA1 GLU 15 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 2gaqA1 GLU 15 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 2gaqA1 GLU 15 HG3 0.03 0.06 0.03 -0.04 2.34 2.41 2gaqA1 GLY 16 H 0.02 0.58 -0.15 -0.55 8.43 8.34 2gaqA1 GLY 16 HA2 -0.06 -0.03 0.36 -0.51 4.01 3.77 2gaqA1 GLY 16 HA3 -0.07 0.16 0.35 -0.51 4.01 3.94 2gaqA1 LEU 17 H -0.14 0.80 -0.27 -0.55 8.37 8.22 2gaqA1 LEU 17 HA -0.39 -0.03 0.62 -0.75 4.35 3.80 2gaqA1 LEU 17 HB2 -0.16 0.37 0.07 -0.04 1.64 1.87 2gaqA1 LEU 17 HB3 -0.13 -0.03 0.02 -0.04 1.64 1.45 2gaqA1 LEU 17 HG -0.71 -0.01 -0.07 -0.04 1.64 0.80 2gaqA1 LEU 17 HD13 -0.53 -0.01 -0.05 -0.04 0.93 0.30 2gaqA1 LEU 17 HD23 -0.65 -0.03 0.04 -0.04 0.89 0.21 2gaqA1 GLU 18 H -0.00 0.39 -0.01 -0.55 8.60 8.42 2gaqA1 GLU 18 HA -0.13 -0.01 0.33 -0.75 4.29 3.72 2gaqA1 GLU 18 HB2 0.15 0.19 0.18 -0.04 2.09 2.58 2gaqA1 GLU 18 HB3 0.03 -0.02 0.25 -0.04 1.99 2.21 2gaqA1 GLU 18 HG2 -0.02 -0.01 -0.04 -0.04 2.34 2.24 2gaqA1 GLU 18 HG3 -0.12 -0.09 0.05 -0.04 2.34 2.14 2gaqA1 GLU 19 H -0.05 1.03 0.12 -0.55 8.60 9.16 2gaqA1 GLU 19 HA -0.04 -0.01 0.20 -0.75 4.29 3.68 2gaqA1 GLU 19 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.07 2gaqA1 GLU 19 HB3 -0.05 0.10 0.04 -0.04 1.99 2.04 2gaqA1 GLU 19 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.27 2gaqA1 GLU 19 HG3 -0.04 -0.02 -0.06 -0.04 2.34 2.18 2gaqA1 ALA 20 H -0.14 0.18 -1.00 -0.55 8.40 6.89 2gaqA1 ALA 20 HA -0.15 -0.02 0.68 -0.75 4.34 4.09 2gaqA1 ALA 20 HB3 -0.33 0.02 0.14 -0.04 1.41 1.20 2gaqA1 SER 21 H -0.20 0.88 0.20 -0.55 8.46 8.79 2gaqA1 SER 21 HA 0.13 -0.06 0.27 -0.75 4.49 4.08 2gaqA1 SER 21 HB2 -0.08 0.09 0.09 -0.04 3.95 4.01 2gaqA1 SER 21 HB3 0.24 -0.06 0.06 -0.04 3.93 4.13 2gaqA1 ARG 22 H -0.06 0.81 -0.20 -0.55 8.46 8.47 2gaqA1 ARG 22 HA 0.10 -0.02 0.45 -0.75 4.34 4.12 2gaqA1 ARG 22 HB2 -0.08 -0.00 0.02 -0.04 1.90 1.80 2gaqA1 ARG 22 HB3 -0.03 0.08 -0.04 -0.04 1.80 1.77 2gaqA1 ARG 22 HG2 0.03 -0.00 -0.31 -0.04 1.67 1.34 2gaqA1 ARG 22 HG3 0.11 -0.05 -0.04 -0.04 1.67 1.64 2gaqA1 ARG 22 HD2 -0.01 0.02 -0.12 -0.04 3.22 3.07 2gaqA1 ARG 22 HD3 0.01 0.00 -0.10 -0.04 3.22 3.10 2gaqA1 LEU 23 H -0.02 0.38 -0.21 -0.55 8.37 7.97 2gaqA1 LEU 23 HA -0.00 0.01 0.35 -0.75 4.35 3.96 2gaqA1 LEU 23 HB2 -0.05 0.21 0.27 -0.04 1.64 2.03 2gaqA1 LEU 23 HB3 -0.03 -0.11 0.08 -0.04 1.64 1.55 2gaqA1 LEU 23 HG -0.02 -0.00 0.07 -0.04 1.64 1.65 2gaqA1 LEU 23 HD13 -0.03 0.05 -0.15 -0.04 0.93 0.76 2gaqA1 LEU 23 HD23 -0.00 -0.03 0.11 -0.04 0.89 0.92 2gaqA1 TYR 24 H 0.09 0.34 -0.66 -0.55 8.29 7.50 2gaqA1 TYR 24 HA -0.09 -0.06 0.69 -0.75 4.56 4.35 2gaqA1 TYR 24 HB2 -0.12 -0.06 -0.07 -0.04 3.06 2.77 2gaqA1 TYR 24 HB3 -0.04 0.15 0.02 -0.04 2.98 3.08 2gaqA1 TYR 24 HD2 0.02 -0.04 -0.01 -0.04 7.15 7.07 2gaqA1 TYR 24 HE2 0.05 0.02 -0.12 -0.04 6.85 6.76 2gaqA1 PHE 25 H 0.08 0.65 0.24 -0.55 8.34 8.75 2gaqA1 PHE 25 HA -0.73 -0.02 0.36 -0.75 4.62 3.47 2gaqA1 PHE 25 HB2 -0.16 0.14 0.06 -0.04 3.15 3.15 2gaqA1 PHE 25 HB3 -0.18 -0.02 0.26 -0.04 3.06 3.09 2gaqA1 PHE 25 HD2 -0.51 -0.01 -0.02 -0.04 7.28 6.71 2gaqA1 PHE 25 HE2 -0.17 -0.01 -0.03 -0.04 7.38 7.13 2gaqA1 PHE 25 HZ -0.08 -0.01 -0.03 -0.04 7.32 7.16 2gaqA1 GLY 26 H -0.10 0.37 -0.09 -0.55 8.43 8.06 2gaqA1 GLY 26 HA2 -0.36 0.09 0.48 -0.51 4.01 3.71 2gaqA1 GLY 26 HA3 -0.36 0.02 0.35 -0.51 4.01 3.51 2gaqA1 GLU 27 H -0.12 0.15 -0.26 -0.55 8.60 7.83 2gaqA1 GLU 27 HA -0.06 0.23 0.86 -0.75 4.29 4.57 2gaqA1 GLU 27 HB2 -0.02 0.01 0.02 -0.04 2.09 2.07 2gaqA1 GLU 27 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.00 2gaqA1 GLU 27 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 2gaqA1 GLU 27 HG3 -0.02 0.05 0.10 -0.04 2.34 2.43 2gaqA1 ARG 28 H -0.11 0.13 -0.03 -0.55 8.46 7.89 2gaqA1 ARG 28 HA -0.02 0.00 0.30 -0.75 4.34 3.87 2gaqA1 ARG 28 HB2 -0.06 0.02 -0.31 -0.04 1.90 1.51 2gaqA1 ARG 28 HB3 -0.02 0.03 0.19 -0.04 1.80 1.96 2gaqA1 ARG 28 HG2 -0.03 -0.04 0.10 -0.04 1.67 1.66 2gaqA1 ARG 28 HG3 -0.10 0.03 0.02 -0.04 1.67 1.58 2gaqA1 ARG 28 HD2 -0.06 0.02 -0.01 -0.04 3.22 3.13 2gaqA1 ARG 28 HD3 -0.03 -0.00 0.05 -0.04 3.22 3.20 2gaqA1 ASN 29 H 0.03 0.40 -0.42 -0.55 8.53 7.99 2gaqA1 ASN 29 HA 0.05 0.15 0.88 -0.75 4.76 5.09 2gaqA1 ASN 29 HB2 0.01 0.26 -0.08 -0.04 2.88 3.03 2gaqA1 ASN 29 HB3 0.01 -0.00 0.16 -0.04 2.79 2.92 2gaqA1 ASN 29 HD21 0.01 0.07 0.05 -0.04 7.03 7.12 2gaqA1 ASN 29 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 2gaqA1 VAL 30 H 0.13 0.23 -0.13 -0.55 8.24 7.91 2gaqA1 VAL 30 HA -0.09 0.05 0.32 -0.75 4.13 3.66 2gaqA1 VAL 30 HB 0.12 0.04 0.08 -0.04 2.12 2.32 2gaqA1 VAL 30 HG13 0.18 0.02 -0.04 -0.04 0.97 1.09 2gaqA1 VAL 30 HG23 -0.69 0.00 -0.00 -0.04 0.95 0.22 2gaqA1 LYS 31 H 0.13 0.11 -0.33 -0.55 8.42 7.78 2gaqA1 LYS 31 HA 0.36 0.07 0.21 -0.75 4.32 4.21 2gaqA1 LYS 31 HB2 0.13 0.02 0.07 -0.04 1.87 2.06 2gaqA1 LYS 31 HB3 0.09 0.01 0.06 -0.04 1.79 1.90 2gaqA1 LYS 31 HG2 0.10 0.01 0.03 -0.04 1.46 1.55 2gaqA1 LYS 31 HG3 0.06 0.03 0.00 -0.04 1.46 1.52 2gaqA1 LYS 31 HD2 0.06 -0.00 -0.20 -0.04 1.69 1.50 2gaqA1 LYS 31 HD3 0.07 -0.01 -0.20 -0.04 1.68 1.49 2gaqA1 LYS 31 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2gaqA1 LYS 31 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2gaqA1 GLY 32 H 0.05 0.40 -0.35 -0.55 8.43 7.98 2gaqA1 GLY 32 HA2 0.03 0.04 0.42 -0.51 4.01 3.99 2gaqA1 GLY 32 HA3 0.01 0.10 0.34 -0.51 4.01 3.95 2gaqA1 MET 33 H -0.07 0.32 -0.03 -0.55 8.47 8.14 2gaqA1 MET 33 HA -0.14 0.04 0.45 -0.75 4.52 4.11 2gaqA1 MET 33 HB2 -0.25 -0.19 0.14 -0.04 2.15 1.80 2gaqA1 MET 33 HB3 -0.14 -0.01 0.12 -0.04 2.03 1.96 2gaqA1 MET 33 HG2 -0.38 -0.10 -0.04 -0.04 2.63 2.07 2gaqA1 MET 33 HG3 -0.73 0.36 0.10 -0.04 2.56 2.24 2gaqA1 MET 33 HE3 -0.32 -0.01 -0.12 -0.04 2.10 1.61 2gaqA1 PHE 34 H -0.09 0.47 -0.39 -0.55 8.34 7.78 2gaqA1 PHE 34 HA -0.12 -0.01 0.25 -0.75 4.62 3.98 2gaqA1 PHE 34 HB2 -0.03 0.24 0.08 -0.04 3.15 3.40 2gaqA1 PHE 34 HB3 0.00 -0.03 0.04 -0.04 3.06 3.03 2gaqA1 PHE 34 HD2 -0.12 -0.05 -0.25 -0.04 7.28 6.82 2gaqA1 PHE 34 HE2 -0.47 -0.01 -0.11 -0.04 7.38 6.75 2gaqA1 PHE 34 HZ -1.44 -0.03 -0.08 -0.04 7.32 5.74 2gaqA1 GLU 35 H 0.04 0.56 -0.38 -0.55 8.60 8.28 2gaqA1 GLU 35 HA 0.04 0.06 0.51 -0.75 4.29 4.15 2gaqA1 GLU 35 HB2 0.05 0.04 0.13 -0.04 2.09 2.27 2gaqA1 GLU 35 HB3 0.02 0.07 0.13 -0.04 1.99 2.17 2gaqA1 GLU 35 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 2gaqA1 GLU 35 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 2gaqA1 VAL 36 H -0.03 0.29 0.05 -0.55 8.24 7.99 2gaqA1 VAL 36 HA -0.02 0.07 0.57 -0.75 4.13 3.99 2gaqA1 VAL 36 HB -0.04 -0.00 0.03 -0.04 2.12 2.07 2gaqA1 VAL 36 HG13 -0.10 0.03 -0.14 -0.04 0.97 0.72 2gaqA1 VAL 36 HG23 -0.05 -0.01 -0.00 -0.04 0.95 0.85 2gaqA1 LEU 37 H -0.10 0.59 0.01 -0.55 8.37 8.32 2gaqA1 LEU 37 HA -0.13 0.02 0.49 -0.75 4.35 3.97 2gaqA1 LEU 37 HB2 -0.26 0.20 0.06 -0.04 1.64 1.59 2gaqA1 LEU 37 HB3 -0.11 0.00 -0.14 -0.04 1.64 1.35 2gaqA1 LEU 37 HG -0.25 -0.08 -0.06 -0.04 1.64 1.21 2gaqA1 LEU 37 HD13 -0.57 0.03 -0.08 -0.04 0.93 0.28 2gaqA1 LEU 37 HD23 -0.21 -0.02 -0.16 -0.04 0.89 0.46 2gaqA1 GLU 38 H 0.02 0.23 -0.48 -0.55 8.60 7.82 2gaqA1 GLU 38 HA 0.01 -0.01 0.37 -0.75 4.29 3.91 2gaqA1 GLU 38 HB2 0.04 0.11 0.36 -0.04 2.09 2.55 2gaqA1 GLU 38 HB3 0.03 -0.02 0.12 -0.04 1.99 2.08 2gaqA1 GLU 38 HG2 -0.02 -0.08 0.10 -0.04 2.34 2.30 2gaqA1 GLU 38 HG3 0.03 0.01 0.07 -0.04 2.34 2.40 2gaqA1 PRO 39 HA 0.06 -0.00 0.36 -0.51 4.44 4.35 2gaqA1 PRO 39 HB2 0.02 -0.02 0.05 -0.04 2.28 2.29 2gaqA1 PRO 39 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2gaqA1 PRO 39 HG2 0.00 0.15 0.05 -0.04 2.03 2.19 2gaqA1 PRO 39 HG3 0.01 0.02 0.08 -0.04 2.03 2.11 2gaqA1 PRO 39 HD2 0.00 0.02 -0.64 -0.04 3.68 3.01 2gaqA1 PRO 39 HD3 0.02 0.20 0.12 -0.04 3.65 3.95 2gaqA1 LEU 40 H 0.00 0.30 -0.60 -0.55 8.37 7.53 2gaqA1 LEU 40 HA -0.02 -0.03 0.17 -0.75 4.35 3.72 2gaqA1 LEU 40 HB2 -0.11 0.09 -0.00 -0.04 1.64 1.58 2gaqA1 LEU 40 HB3 -0.09 -0.10 -0.06 -0.04 1.64 1.34 2gaqA1 LEU 40 HG -0.05 0.33 0.14 -0.04 1.64 2.01 2gaqA1 LEU 40 HD13 -0.24 -0.07 -0.14 -0.04 0.93 0.44 2gaqA1 LEU 40 HD23 0.07 -0.03 -0.12 -0.04 0.89 0.76 2gaqA1 HIS 41 H 0.13 0.52 -0.35 -0.55 8.41 8.17 2gaqA1 HIS 41 HA 0.01 0.05 0.55 -0.75 4.63 4.49 2gaqA1 HIS 41 HB2 0.03 -0.04 0.00 -0.04 3.26 3.21 2gaqA1 HIS 41 HB3 0.02 0.28 0.15 -0.04 3.20 3.60 2gaqA1 HIS 41 HD2 0.05 -0.01 -0.07 -0.04 6.97 6.90 2gaqA1 HIS 41 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.66 2gaqA1 ALA 42 H 0.13 0.36 -0.04 -0.55 8.40 8.31 2gaqA1 ALA 42 HA -0.25 0.05 0.33 -0.75 4.34 3.72 2gaqA1 ALA 42 HB3 0.09 0.03 0.16 -0.04 1.41 1.64 2gaqA1 MET 43 H -0.09 0.86 0.13 -0.55 8.47 8.82 2gaqA1 MET 43 HA -0.12 0.03 0.24 -0.75 4.52 3.92 2gaqA1 MET 43 HB2 -0.19 0.10 -0.07 -0.04 2.15 1.95 2gaqA1 MET 43 HB3 -0.38 -0.08 0.04 -0.04 2.03 1.57 2gaqA1 MET 43 HG2 0.03 -0.04 0.00 -0.04 2.63 2.58 2gaqA1 MET 43 HG3 -0.01 -0.04 0.05 -0.04 2.56 2.51 2gaqA1 MET 43 HE3 0.05 -0.00 -0.01 -0.04 2.10 2.09 2gaqA1 MET 44 H -0.24 0.13 -1.09 -0.55 8.47 6.72 2gaqA1 MET 44 HA -0.74 0.03 0.65 -0.75 4.52 3.71 2gaqA1 MET 44 HB2 -0.03 0.12 -0.03 -0.04 2.15 2.17 2gaqA1 MET 44 HB3 -0.03 0.13 0.02 -0.04 2.03 2.11 2gaqA1 MET 44 HG2 0.41 -0.08 -0.04 -0.04 2.63 2.88 2gaqA1 MET 44 HG3 0.12 0.01 -0.05 -0.04 2.56 2.60 2gaqA1 MET 44 HE3 -0.28 -0.00 -0.03 -0.04 2.10 1.74 2gaqA1 GLU 45 H -0.16 0.25 0.02 -0.55 8.60 8.16 2gaqA1 GLU 45 HA -0.01 0.07 0.60 -0.75 4.29 4.20 2gaqA1 GLU 45 HB2 -0.22 0.15 0.11 -0.04 2.09 2.09 2gaqA1 GLU 45 HB3 -0.15 -0.02 0.12 -0.04 1.99 1.91 2gaqA1 GLU 45 HG2 -0.01 0.00 0.07 -0.04 2.34 2.37 2gaqA1 GLU 45 HG3 -0.03 -0.03 0.04 -0.04 2.34 2.27 2gaqA1 ARG 46 H -0.02 0.59 0.19 -0.55 8.46 8.66 2gaqA1 ARG 46 HA 0.05 -0.02 0.31 -0.75 4.34 3.93 2gaqA1 ARG 46 HB2 0.06 0.09 0.12 -0.04 1.90 2.12 2gaqA1 ARG 46 HB3 0.18 0.05 -0.01 -0.04 1.80 1.98 2gaqA1 ARG 46 HG2 0.09 0.02 -0.02 -0.04 1.67 1.73 2gaqA1 ARG 46 HG3 0.06 -0.02 0.08 -0.04 1.67 1.74 2gaqA1 ARG 46 HD2 0.06 -0.03 -0.01 -0.04 3.22 3.20 2gaqA1 ARG 46 HD3 0.08 -0.01 -0.04 -0.04 3.22 3.20 2gaqA1 GLY 47 H 0.23 -0.02 -0.79 -0.55 8.43 7.31 2gaqA1 GLY 47 HA2 0.18 0.03 0.20 -0.51 4.01 3.91 2gaqA1 GLY 47 HA3 0.11 0.19 0.72 -0.51 4.01 4.52 2gaqA1 PRO 48 HA -0.48 -0.03 0.54 -0.51 4.44 3.96 2gaqA1 PRO 48 HB2 -0.19 0.02 -0.21 -0.04 2.28 1.86 2gaqA1 PRO 48 HB3 -0.18 0.05 0.03 -0.04 2.02 1.88 2gaqA1 PRO 48 HG2 -0.05 0.10 0.03 -0.04 2.03 2.07 2gaqA1 PRO 48 HG3 -0.04 -0.00 0.03 -0.04 2.03 1.98 2gaqA1 PRO 48 HD2 0.05 0.15 0.22 -0.04 3.68 4.06 2gaqA1 PRO 48 HD3 0.11 0.10 0.13 -0.04 3.65 3.96 2gaqA1 GLN 49 H -0.43 -0.11 0.03 -0.55 8.47 7.41 2gaqA1 GLN 49 HA -0.09 0.26 0.65 -0.75 4.36 4.43 2gaqA1 GLN 49 HB2 -0.11 0.14 0.03 -0.04 2.15 2.16 2gaqA1 GLN 49 HB3 -0.26 -0.24 0.21 -0.04 2.02 1.69 2gaqA1 GLN 49 HG2 -0.10 -0.10 0.04 -0.04 2.40 2.20 2gaqA1 GLN 49 HG3 -0.09 0.10 -0.12 -0.04 2.39 2.24 2gaqA1 GLN 49 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.84 2gaqA1 GLN 49 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.64 2gaqA1 THR 50 H -0.20 -0.04 0.09 -0.55 8.28 7.58 2gaqA1 THR 50 HA -0.10 0.18 0.35 -0.75 4.39 4.07 2gaqA1 THR 50 HB -0.10 0.11 0.11 -0.04 4.32 4.40 2gaqA1 THR 50 HG23 -0.18 -0.08 0.16 -0.04 1.22 1.08 2gaqA1 LEU 51 H -0.15 0.02 0.02 -0.55 8.37 7.72 2gaqA1 LEU 51 HA -0.16 0.12 0.25 -0.75 4.35 3.80 2gaqA1 LEU 51 HB2 -0.09 0.15 -0.36 -0.04 1.64 1.29 2gaqA1 LEU 51 HB3 -0.09 -0.00 0.03 -0.04 1.64 1.54 2gaqA1 LEU 51 HG -0.10 -0.04 0.08 -0.04 1.64 1.55 2gaqA1 LEU 51 HD13 -0.09 0.02 0.06 -0.04 0.93 0.87 2gaqA1 LEU 51 HD23 -0.07 0.01 0.01 -0.04 0.89 0.80 2gaqA1 LYS 52 H -0.22 -0.09 0.14 -0.55 8.42 7.69 2gaqA1 LYS 52 HA -0.15 0.34 0.84 -0.75 4.32 4.59 2gaqA1 LYS 52 HB2 -0.16 -0.12 0.17 -0.04 1.87 1.72 2gaqA1 LYS 52 HB3 -0.11 0.09 0.12 -0.04 1.79 1.85 2gaqA1 LYS 52 HG2 -0.10 0.23 -0.17 -0.04 1.46 1.38 2gaqA1 LYS 52 HG3 -0.12 -0.18 -0.08 -0.04 1.46 1.04 2gaqA1 LYS 52 HD2 -0.08 -0.10 0.02 -0.04 1.69 1.48 2gaqA1 LYS 52 HD3 -0.07 0.10 0.01 -0.04 1.68 1.67 2gaqA1 LYS 52 HE2 -0.07 0.06 -0.05 -0.04 2.99 2.89 2gaqA1 LYS 52 HE3 -0.07 -0.04 -0.01 -0.04 2.99 2.83 2gaqA1 GLU 53 H -0.35 -0.01 0.13 -0.55 8.60 7.82 2gaqA1 GLU 53 HA -0.14 0.03 0.51 -0.75 4.29 3.93 2gaqA1 GLU 53 HB2 -0.42 0.15 0.26 -0.04 2.09 2.05 2gaqA1 GLU 53 HB3 -0.46 -0.26 0.22 -0.04 1.99 1.45 2gaqA1 GLU 53 HG2 -0.80 -0.03 0.12 -0.04 2.34 1.58 2gaqA1 GLU 53 HG3 -2.57 0.23 0.15 -0.04 2.34 0.11 2gaqA1 THR 54 H -0.42 0.60 -0.30 -0.55 8.28 7.62 2gaqA1 THR 54 HA -0.35 0.04 0.54 -0.75 4.39 3.87 2gaqA1 THR 54 HB -0.22 0.06 -0.15 -0.04 4.32 3.97 2gaqA1 THR 54 HG23 -0.13 0.02 0.05 -0.04 1.22 1.13 2gaqA1 SER 55 H -1.45 0.13 0.04 -0.55 8.46 6.64 2gaqA1 SER 55 HA -0.26 0.26 0.75 -0.75 4.49 4.48 2gaqA1 SER 55 HB2 -0.34 -0.01 0.07 -0.04 3.95 3.63 2gaqA1 SER 55 HB3 -0.03 0.05 0.14 -0.04 3.93 4.05 2gaqA1 PHE 56 H -0.56 -0.03 -0.16 -0.55 8.34 7.04 2gaqA1 PHE 56 HA 0.32 0.23 0.80 -0.75 4.62 5.21 2gaqA1 PHE 56 HB2 -0.16 0.04 0.00 -0.04 3.15 2.99 2gaqA1 PHE 56 HB3 0.23 0.06 0.03 -0.04 3.06 3.33 2gaqA1 PHE 56 HD2 -0.37 0.22 -0.26 -0.04 7.28 6.83 2gaqA1 PHE 56 HE2 -0.09 0.12 -0.04 -0.04 7.38 7.33 2gaqA1 PHE 56 HZ -0.04 -0.22 0.07 -0.04 7.32 7.09 2gaqA1 ASN 57 H -0.00 0.11 0.05 -0.55 8.53 8.14 2gaqA1 ASN 57 HA 0.14 0.14 0.33 -0.75 4.76 4.61 2gaqA1 ASN 57 HB2 0.02 -0.01 0.09 -0.04 2.88 2.95 2gaqA1 ASN 57 HB3 0.07 0.12 0.06 -0.04 2.79 3.00 2gaqA1 ASN 57 HD21 0.11 0.04 0.04 -0.04 7.03 7.18 2gaqA1 ASN 57 HD22 0.16 0.19 0.05 -0.04 7.74 8.09 2gaqA1 GLN 58 H -0.09 -0.04 -0.25 -0.55 8.47 7.56 2gaqA1 GLN 58 HA -0.05 0.19 0.55 -0.75 4.36 4.30 2gaqA1 GLN 58 HB2 -0.09 -0.04 -0.01 -0.04 2.15 1.97 2gaqA1 GLN 58 HB3 -0.12 0.10 -0.07 -0.04 2.02 1.90 2gaqA1 GLN 58 HG2 -0.07 0.03 0.02 -0.04 2.40 2.34 2gaqA1 GLN 58 HG3 -0.07 0.02 0.10 -0.04 2.39 2.40 2gaqA1 GLN 58 HE21 -0.05 0.01 -0.01 -0.04 6.97 6.87 2gaqA1 GLN 58 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.62 2gaqA1 ALA 59 H -0.11 -0.15 -0.67 -0.55 8.40 6.92 2gaqA1 ALA 59 HA -0.34 0.23 0.73 -0.75 4.34 4.21 2gaqA1 ALA 59 HB3 -0.52 0.04 -0.12 -0.04 1.41 0.77 2gaqA1 TYR 60 H -0.01 0.37 -0.11 -0.55 8.29 7.99 2gaqA1 TYR 60 HA 0.08 0.18 0.78 -0.75 4.56 4.85 2gaqA1 TYR 60 HB2 0.19 -0.06 0.25 -0.04 3.06 3.40 2gaqA1 TYR 60 HB3 0.11 -0.02 0.12 -0.04 2.98 3.14 2gaqA1 TYR 60 HD2 0.16 -0.02 0.04 -0.04 7.15 7.29 2gaqA1 TYR 60 HE2 0.08 0.12 -0.02 -0.04 6.85 6.98 2gaqA1 GLY 61 H 0.06 0.26 -0.11 -0.55 8.43 8.10 2gaqA1 GLY 61 HA2 0.12 0.02 0.45 -0.51 4.01 4.09 2gaqA1 GLY 61 HA3 0.08 0.12 0.32 -0.51 4.01 4.02 2gaqA1 ARG 62 H 0.11 0.05 -0.45 -0.55 8.46 7.61 2gaqA1 ARG 62 HA 0.02 0.11 0.57 -0.75 4.34 4.29 2gaqA1 ARG 62 HB2 0.09 -0.01 -0.01 -0.04 1.90 1.94 2gaqA1 ARG 62 HB3 0.05 0.03 0.03 -0.04 1.80 1.87 2gaqA1 ARG 62 HG2 0.12 0.04 -0.02 -0.04 1.67 1.76 2gaqA1 ARG 62 HG3 0.09 -0.06 -0.10 -0.04 1.67 1.55 2gaqA1 ARG 62 HD2 0.08 0.02 -0.02 -0.04 3.22 3.25 2gaqA1 ARG 62 HD3 0.08 0.01 -0.02 -0.04 3.22 3.25 2gaqA1 ASP 63 H 0.15 0.42 -0.24 -0.55 8.40 8.18 2gaqA1 ASP 63 HA -0.04 0.10 0.38 -0.75 4.63 4.32 2gaqA1 ASP 63 HB2 0.04 -0.01 0.20 -0.04 2.71 2.90 2gaqA1 ASP 63 HB3 0.24 0.02 0.20 -0.04 2.70 3.11 2gaqA1 LEU 64 H -0.09 0.20 -0.00 -0.55 8.37 7.93 2gaqA1 LEU 64 HA 0.02 0.05 0.26 -0.75 4.35 3.93 2gaqA1 LEU 64 HB2 -0.45 0.04 0.03 -0.04 1.64 1.22 2gaqA1 LEU 64 HB3 -0.72 -0.05 0.01 -0.04 1.64 0.83 2gaqA1 LEU 64 HG -0.15 -0.01 -0.16 -0.04 1.64 1.29 2gaqA1 LEU 64 HD13 -1.27 0.01 -0.12 -0.04 0.93 -0.49 2gaqA1 LEU 64 HD23 -0.07 0.03 -0.42 -0.04 0.89 0.39 2gaqA1 MET 65 H 0.14 0.05 -0.52 -0.55 8.47 7.59 2gaqA1 MET 65 HA 0.12 0.06 0.18 -0.75 4.52 4.12 2gaqA1 MET 65 HB2 0.29 -0.09 -0.05 -0.04 2.15 2.25 2gaqA1 MET 65 HB3 0.11 0.36 0.06 -0.04 2.03 2.52 2gaqA1 MET 65 HG2 0.19 -0.01 0.00 -0.04 2.63 2.78 2gaqA1 MET 65 HG3 0.16 -0.04 0.02 -0.04 2.56 2.66 2gaqA1 MET 65 HE3 0.08 0.07 0.02 -0.04 2.10 2.23 2gaqA1 GLU 66 H -0.14 0.30 -0.40 -0.55 8.60 7.82 2gaqA1 GLU 66 HA -0.31 -0.03 0.39 -0.75 4.29 3.58 2gaqA1 GLU 66 HB2 -0.22 0.09 0.20 -0.04 2.09 2.13 2gaqA1 GLU 66 HB3 -0.56 -0.04 0.07 -0.04 1.99 1.42 2gaqA1 GLU 66 HG2 0.02 0.04 0.00 -0.04 2.34 2.36 2gaqA1 GLU 66 HG3 0.08 -0.06 0.00 -0.04 2.34 2.32 2gaqA1 ALA 67 H -0.50 0.69 -0.08 -0.55 8.40 7.97 2gaqA1 ALA 67 HA -0.84 -0.03 0.29 -0.75 4.34 3.01 2gaqA1 ALA 67 HB3 -0.81 -0.04 -0.00 -0.04 1.41 0.51 2gaqA1 GLN 68 H -0.19 0.58 -0.38 -0.55 8.47 7.93 2gaqA1 GLN 68 HA 0.08 0.06 0.62 -0.75 4.36 4.36 2gaqA1 GLN 68 HB2 0.07 -0.06 -0.10 -0.04 2.15 2.01 2gaqA1 GLN 68 HB3 0.03 0.19 -0.04 -0.04 2.02 2.16 2gaqA1 GLN 68 HG2 0.15 -0.06 -0.18 -0.04 2.40 2.27 2gaqA1 GLN 68 HG3 0.15 -0.01 -0.14 -0.04 2.39 2.34 2gaqA1 GLN 68 HE21 0.08 0.01 -0.02 -0.04 6.97 7.00 2gaqA1 GLN 68 HE22 0.09 -0.00 -0.08 -0.04 7.69 7.65 2gaqA1 GLU 69 H -0.08 0.60 0.17 -0.55 8.60 8.74 2gaqA1 GLU 69 HA 0.13 -0.01 0.46 -0.75 4.29 4.11 2gaqA1 GLU 69 HB2 0.00 0.35 0.19 -0.04 2.09 2.59 2gaqA1 GLU 69 HB3 0.08 -0.03 0.10 -0.04 1.99 2.10 2gaqA1 GLU 69 HG2 0.15 -0.09 0.15 -0.04 2.34 2.50 2gaqA1 GLU 69 HG3 0.10 0.02 0.08 -0.04 2.34 2.50 2gaqA1 TRP 70 H -0.05 0.50 -0.43 -0.55 7.97 7.46 2gaqA1 TRP 70 HA 0.06 -0.03 0.34 -0.75 4.62 4.24 2gaqA1 TRP 70 HB2 0.07 0.14 0.01 -0.04 3.23 3.41 2gaqA1 TRP 70 HB3 0.07 -0.15 0.12 -0.04 3.23 3.23 2gaqA1 TRP 70 HD1 0.05 -0.07 -0.21 -0.04 7.22 6.95 2gaqA1 TRP 70 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.14 2gaqA1 TRP 70 HE3 0.02 -0.06 0.01 -0.04 7.59 7.51 2gaqA1 TRP 70 HZ2 0.01 -0.01 -0.04 -0.04 7.44 7.36 2gaqA1 TRP 70 HZ3 -0.02 -0.02 -0.02 -0.04 7.13 7.03 2gaqA1 TRP 70 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.08 2gaqA1 CYS 71 H 0.23 0.67 -0.44 -0.55 8.50 8.41 2gaqA1 CYS 71 HA 0.30 0.08 0.33 -0.75 4.58 4.54 2gaqA1 CYS 71 HB2 0.08 -0.03 0.05 -0.04 2.97 3.03 2gaqA1 CYS 71 HB3 0.15 0.22 0.06 -0.04 2.97 3.36 2gaqA1 ARG 72 H 0.11 0.25 0.12 -0.55 8.46 8.39 2gaqA1 ARG 72 HA 0.00 0.07 0.29 -0.75 4.34 3.95 2gaqA1 ARG 72 HB2 0.06 0.02 0.11 -0.04 1.90 2.05 2gaqA1 ARG 72 HB3 0.02 0.03 0.08 -0.04 1.80 1.89 2gaqA1 ARG 72 HG2 0.03 0.02 0.05 -0.04 1.67 1.73 2gaqA1 ARG 72 HG3 0.07 0.00 0.12 -0.04 1.67 1.82 2gaqA1 ARG 72 HD2 0.04 -0.00 0.04 -0.04 3.22 3.26 2gaqA1 ARG 72 HD3 0.03 0.01 0.03 -0.04 3.22 3.25 2gaqA1 LYS 73 H 0.12 0.07 -0.70 -0.55 8.42 7.35 2gaqA1 LYS 73 HA 0.00 0.08 0.56 -0.75 4.32 4.21 2gaqA1 LYS 73 HB2 0.03 -0.01 0.02 -0.04 1.87 1.87 2gaqA1 LYS 73 HB3 0.11 0.10 0.09 -0.04 1.79 2.06 2gaqA1 LYS 73 HG2 -0.13 0.03 0.00 -0.04 1.46 1.32 2gaqA1 LYS 73 HG3 -0.03 -0.05 0.06 -0.04 1.46 1.40 2gaqA1 LYS 73 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.52 2gaqA1 LYS 73 HD3 -0.12 0.03 -0.01 -0.04 1.68 1.53 2gaqA1 LYS 73 HE2 -0.03 -0.04 0.04 -0.04 2.99 2.93 2gaqA1 LYS 73 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 2gaqA1 TYR 74 H 0.24 0.72 0.06 -0.55 8.29 8.76 2gaqA1 TYR 74 HA 0.05 -0.13 0.24 -0.75 4.56 3.96 2gaqA1 TYR 74 HB2 0.15 -0.07 0.09 -0.04 3.06 3.19 2gaqA1 TYR 74 HB3 0.07 0.19 0.24 -0.04 2.98 3.44 2gaqA1 TYR 74 HD2 -0.06 -0.05 -0.02 -0.04 7.15 6.98 2gaqA1 TYR 74 HE2 -0.55 -0.02 -0.07 -0.04 6.85 6.17 2gaqA1 MET 75 H -0.16 0.53 -0.40 -0.55 8.47 7.89 2gaqA1 MET 75 HA -0.50 0.05 0.53 -0.75 4.52 3.85 2gaqA1 MET 75 HB2 -0.13 0.10 0.02 -0.04 2.15 2.10 2gaqA1 MET 75 HB3 -0.14 -0.01 -0.06 -0.04 2.03 1.77 2gaqA1 MET 75 HG2 -0.37 -0.01 -0.06 -0.04 2.63 2.14 2gaqA1 MET 75 HG3 -0.14 -0.06 -0.09 -0.04 2.56 2.23 2gaqA1 MET 75 HE3 -0.12 -0.01 -0.03 -0.04 2.10 1.90 2gaqA1 LYS 76 H -0.09 0.34 0.04 -0.55 8.42 8.16 2gaqA1 LYS 76 HA -0.07 0.09 0.58 -0.75 4.32 4.16 2gaqA1 LYS 76 HB2 -0.04 0.19 0.26 -0.04 1.87 2.23 2gaqA1 LYS 76 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.69 2gaqA1 LYS 76 HG2 -0.05 -0.03 -0.00 -0.04 1.46 1.34 2gaqA1 LYS 76 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 2gaqA1 LYS 76 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 2gaqA1 LYS 76 HD3 -0.04 0.03 0.06 -0.04 1.68 1.69 2gaqA1 LYS 76 HE2 -0.05 0.06 0.03 -0.04 2.99 2.99 2gaqA1 LYS 76 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 2gaqA1 SER 77 H -0.04 0.51 0.18 -0.55 8.46 8.56 2gaqA1 SER 77 HA -0.02 0.05 0.51 -0.75 4.49 4.29 2gaqA1 SER 77 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.00 2gaqA1 SER 77 HB3 0.02 -0.03 -0.02 -0.04 3.93 3.86 2gaqA1 GLY 78 H -0.06 0.21 -0.42 -0.55 8.43 7.61 2gaqA1 GLY 78 HA2 -0.02 0.24 0.27 -0.51 4.01 3.99 2gaqA1 GLY 78 HA3 -0.05 0.07 0.26 -0.51 4.01 3.79 2gaqA1 ASN 79 H 0.08 0.05 -0.49 -0.55 8.53 7.63 2gaqA1 ASN 79 HA 0.06 0.21 0.66 -0.75 4.76 4.94 2gaqA1 ASN 79 HB2 0.04 -0.01 -0.02 -0.04 2.88 2.85 2gaqA1 ASN 79 HB3 0.05 -0.19 -0.03 -0.04 2.79 2.58 2gaqA1 ASN 79 HD21 0.03 -0.13 0.03 -0.04 7.03 6.92 2gaqA1 ASN 79 HD22 0.02 0.07 0.01 -0.04 7.74 7.80 2gaqA1 VAL 80 H 0.09 0.34 0.20 -0.55 8.24 8.33 2gaqA1 VAL 80 HA 0.11 0.03 0.40 -0.75 4.13 3.92 2gaqA1 VAL 80 HB 0.09 0.07 0.15 -0.04 2.12 2.39 2gaqA1 VAL 80 HG13 0.19 0.01 0.03 -0.04 0.97 1.15 2gaqA1 VAL 80 HG23 0.12 0.04 0.09 -0.04 0.95 1.16 2gaqA1 LYS 81 H 0.08 0.08 -0.56 -0.55 8.42 7.47 2gaqA1 LYS 81 HA 0.09 0.06 0.28 -0.75 4.32 3.99 2gaqA1 LYS 81 HB2 0.05 -0.02 0.02 -0.04 1.87 1.88 2gaqA1 LYS 81 HB3 0.04 0.06 -0.03 -0.04 1.79 1.82 2gaqA1 LYS 81 HG2 0.04 -0.02 0.01 -0.04 1.46 1.46 2gaqA1 LYS 81 HG3 0.03 0.05 0.01 -0.04 1.46 1.51 2gaqA1 LYS 81 HD2 0.05 0.01 0.09 -0.04 1.69 1.80 2gaqA1 LYS 81 HD3 0.06 -0.02 0.03 -0.04 1.68 1.70 2gaqA1 LYS 81 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 2gaqA1 LYS 81 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 2gaqA1 ASP 82 H 0.12 0.66 -0.24 -0.55 8.40 8.39 2gaqA1 ASP 82 HA 0.21 0.10 0.63 -0.75 4.63 4.82 2gaqA1 ASP 82 HB2 0.22 0.09 0.10 -0.04 2.71 3.07 2gaqA1 ASP 82 HB3 0.35 0.03 0.07 -0.04 2.70 3.11 2gaqA1 LEU 83 H 0.13 0.18 -0.05 -0.55 8.37 8.08 2gaqA1 LEU 83 HA -0.03 0.06 0.31 -0.75 4.35 3.94 2gaqA1 LEU 83 HB2 0.01 -0.03 0.23 -0.04 1.64 1.81 2gaqA1 LEU 83 HB3 -0.54 0.01 0.05 -0.04 1.64 1.11 2gaqA1 LEU 83 HG -0.12 -0.00 -0.03 -0.04 1.64 1.45 2gaqA1 LEU 83 HD13 -0.28 0.01 -0.03 -0.04 0.93 0.59 2gaqA1 LEU 83 HD23 0.20 -0.01 -0.13 -0.04 0.89 0.91 2gaqA1 THR 84 H 0.18 0.85 0.06 -0.55 8.28 8.81 2gaqA1 THR 84 HA 0.41 0.03 0.32 -0.75 4.39 4.40 2gaqA1 THR 84 HB 0.18 -0.02 0.03 -0.04 4.32 4.48 2gaqA1 THR 84 HG23 0.13 0.03 -0.04 -0.04 1.22 1.30 2gaqA1 GLN 85 H 0.18 0.22 -0.51 -0.55 8.47 7.82 2gaqA1 GLN 85 HA 0.10 0.03 0.47 -0.75 4.36 4.21 2gaqA1 GLN 85 HB2 0.24 0.14 0.17 -0.04 2.15 2.67 2gaqA1 GLN 85 HB3 0.30 -0.02 0.00 -0.04 2.02 2.26 2gaqA1 GLN 85 HG2 0.18 0.00 0.03 -0.04 2.40 2.57 2gaqA1 GLN 85 HG3 0.12 -0.05 0.04 -0.04 2.39 2.46 2gaqA1 GLN 85 HE21 0.07 -0.02 -0.02 -0.04 6.97 6.97 2gaqA1 GLN 85 HE22 0.08 -0.01 -0.03 -0.04 7.69 7.69 2gaqA1 ALA 86 H 0.06 0.68 0.09 -0.55 8.40 8.68 2gaqA1 ALA 86 HA -0.58 -0.05 0.39 -0.75 4.34 3.35 2gaqA1 ALA 86 HB3 -0.27 0.04 0.16 -0.04 1.41 1.30 2gaqA1 TRP 87 H 0.24 0.75 -0.19 -0.55 7.97 8.22 2gaqA1 TRP 87 HA 0.25 -0.05 0.17 -0.75 4.62 4.24 2gaqA1 TRP 87 HB2 0.39 -0.05 0.04 -0.04 3.23 3.57 2gaqA1 TRP 87 HB3 0.27 0.16 0.11 -0.04 3.23 3.73 2gaqA1 TRP 87 HD1 0.07 0.23 0.10 -0.04 7.22 7.57 2gaqA1 TRP 87 HE1 -0.01 -0.02 -0.03 -0.04 10.20 10.10 2gaqA1 TRP 87 HE3 0.06 -0.06 0.05 -0.04 7.59 7.60 2gaqA1 TRP 87 HZ2 -0.31 0.01 -0.03 -0.04 7.44 7.07 2gaqA1 TRP 87 HZ3 -0.39 -0.01 -0.02 -0.04 7.13 6.66 2gaqA1 TRP 87 HH2 -1.13 0.01 -0.02 -0.04 7.19 6.01 2gaqA1 ASP 88 H -0.08 0.31 -0.44 -0.55 8.40 7.64 2gaqA1 ASP 88 HA -0.58 -0.01 0.34 -0.75 4.63 3.63 2gaqA1 ASP 88 HB2 -0.07 0.04 0.16 -0.04 2.71 2.79 2gaqA1 ASP 88 HB3 -0.08 0.16 0.26 -0.04 2.70 3.00 2gaqA1 LEU 89 H -0.26 0.59 -0.04 -0.55 8.37 8.11 2gaqA1 LEU 89 HA -0.10 -0.03 0.19 -0.75 4.35 3.65 2gaqA1 LEU 89 HB2 -0.53 0.09 0.12 -0.04 1.64 1.28 2gaqA1 LEU 89 HB3 -0.26 -0.20 0.02 -0.04 1.64 1.16 2gaqA1 LEU 89 HG -0.17 0.11 0.04 -0.04 1.64 1.57 2gaqA1 LEU 89 HD13 -0.42 0.04 -0.04 -0.04 0.93 0.47 2gaqA1 LEU 89 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.67 2gaqA1 TYR 90 H -0.35 0.86 -0.04 -0.55 8.29 8.21 2gaqA1 TYR 90 HA -0.19 -0.09 0.36 -0.75 4.56 3.89 2gaqA1 TYR 90 HB2 -0.03 0.11 0.08 -0.04 3.06 3.17 2gaqA1 TYR 90 HB3 -0.08 -0.04 0.03 -0.04 2.98 2.85 2gaqA1 TYR 90 HD2 -0.15 -0.08 -0.21 -0.04 7.15 6.67 2gaqA1 TYR 90 HE2 -0.27 -0.03 -0.10 -0.04 6.85 6.41 2gaqA1 TYR 91 H -0.16 0.75 -0.02 -0.55 8.29 8.31 2gaqA1 TYR 91 HA -0.19 0.00 0.42 -0.75 4.56 4.04 2gaqA1 TYR 91 HB2 -1.52 0.06 0.13 -0.04 3.06 1.69 2gaqA1 TYR 91 HB3 -0.93 0.03 0.16 -0.04 2.98 2.19 2gaqA1 TYR 91 HD2 -0.41 -0.01 -0.01 -0.04 7.15 6.68 2gaqA1 TYR 91 HE2 -0.07 -0.01 -0.02 -0.04 6.85 6.71 2gaqA1 HIS 92 H -0.09 0.90 0.13 -0.55 8.41 8.81 2gaqA1 HIS 92 HA -0.22 0.02 0.38 -0.75 4.63 4.06 2gaqA1 HIS 92 HB2 -0.14 0.03 0.10 -0.04 3.26 3.20 2gaqA1 HIS 92 HB3 -0.14 -0.01 0.07 -0.04 3.20 3.07 2gaqA1 HIS 92 HD2 -0.07 -0.04 -0.10 -0.04 6.97 6.72 2gaqA1 HIS 92 HE1 -0.02 0.01 0.01 -0.04 7.75 7.69 2gaqA1 VAL 93 H -0.09 0.64 -0.08 -0.55 8.24 8.16 2gaqA1 VAL 93 HA -0.41 -0.04 0.61 -0.75 4.13 3.54 2gaqA1 VAL 93 HB -0.11 0.11 0.22 -0.04 2.12 2.30 2gaqA1 VAL 93 HG13 -0.10 -0.03 0.02 -0.04 0.97 0.82 2gaqA1 VAL 93 HG23 -0.25 -0.06 0.14 -0.04 0.95 0.74 2gaqA1 PHE 94 H -0.00 0.51 -0.17 -0.55 8.34 8.13 2gaqA1 PHE 94 HA -0.18 -0.03 0.30 -0.75 4.62 3.96 2gaqA1 PHE 94 HB2 -0.09 0.10 0.16 -0.04 3.15 3.28 2gaqA1 PHE 94 HB3 -0.25 0.27 0.25 -0.04 3.06 3.29 2gaqA1 PHE 94 HD2 -0.18 0.04 -0.02 -0.04 7.28 7.08 2gaqA1 PHE 94 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.32 2gaqA1 PHE 94 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 2gaqA1 ARG 95 H -0.25 0.24 -0.58 -0.55 8.46 7.32 2gaqA1 ARG 95 HA -0.35 0.06 0.67 -0.75 4.34 3.96 2gaqA1 ARG 95 HB2 -0.19 -0.04 0.07 -0.04 1.90 1.70 2gaqA1 ARG 95 HB3 -0.23 0.02 0.03 -0.04 1.80 1.58 2gaqA1 ARG 95 HG2 -0.24 -0.04 0.05 -0.04 1.67 1.39 2gaqA1 ARG 95 HG3 -0.33 0.31 0.15 -0.04 1.67 1.75 2gaqA1 ARG 95 HD2 -0.29 -0.02 -0.08 -0.04 3.22 2.80 2gaqA1 ARG 95 HD3 -0.17 -0.05 -0.21 -0.04 3.22 2.75 2gaqA1 ARG 96 H -0.34 0.22 0.03 -0.55 8.46 7.82 2gaqA1 ARG 96 HA -0.18 0.06 0.48 -0.75 4.34 3.95 2gaqA1 ARG 96 HB2 -0.68 -0.10 0.38 -0.04 1.90 1.46 2gaqA1 ARG 96 HB3 -1.04 -0.01 0.13 -0.04 1.80 0.84 2gaqA1 ARG 96 HG2 -0.56 0.34 0.22 -0.04 1.67 1.64 2gaqA1 ARG 96 HG3 -0.67 -0.08 0.00 -0.04 1.67 0.88 2gaqA1 ARG 96 HD2 -0.03 -0.01 0.04 -0.04 3.22 3.17 2gaqA1 ARG 96 HD3 -0.18 -0.01 0.05 -0.04 3.22 3.04 2gaqA1 ILE 97 H -0.25 0.57 0.17 -0.55 8.25 8.20 2gaqA1 ILE 97 HA 0.22 0.04 0.28 -0.75 4.18 3.97 2gaqA1 ILE 97 HB 0.01 -0.06 -0.02 -0.04 1.89 1.78 2gaqA1 ILE 97 HG12 -0.05 -0.12 -0.14 -0.04 1.49 1.14 2gaqA1 ILE 97 HG13 -0.21 0.17 -0.22 -0.04 1.21 0.91 2gaqA1 ILE 97 HG23 0.44 -0.02 0.03 -0.04 0.93 1.34 2gaqA1 ILE 97 HD13 0.02 -0.02 -0.23 -0.04 0.88 0.62 2gaqA1 SER 98 H -0.24 0.07 -0.99 -0.55 8.46 6.75 2gaqA1 SER 98 HA -0.61 -0.02 0.41 -0.75 4.49 3.53 2gaqA1 SER 98 HB2 -0.35 0.17 0.21 -0.04 3.95 3.94 2gaqA1 SER 98 HB3 -0.27 0.05 0.09 -0.04 3.93 3.76 2gaqA1 LYS 99 H -0.02 0.46 -0.14 -0.55 8.42 8.17 2gaqA1 LYS 99 HA 0.03 0.04 0.32 -0.75 4.32 3.96 2gaqA1 LYS 99 HB2 0.14 0.12 0.13 -0.04 1.87 2.22 2gaqA1 LYS 99 HB3 0.05 -0.07 0.27 -0.04 1.79 2.00 2gaqA1 LYS 99 HG2 0.07 0.04 0.10 -0.04 1.46 1.63 2gaqA1 LYS 99 HG3 0.12 0.00 -0.05 -0.04 1.46 1.49 2gaqA1 LYS 99 HD2 0.02 -0.08 0.03 -0.04 1.69 1.63 2gaqA1 LYS 99 HD3 0.01 -0.01 0.07 -0.04 1.68 1.71 2gaqA1 LYS 99 HE2 0.02 0.05 0.05 -0.04 2.99 3.07 2gaqA1 LYS 99 HE3 0.03 -0.02 0.04 -0.04 2.99 2.99 2gaqA1 GLN 100 H -0.03 0.10 -0.17 -0.55 8.47 7.82 2gaqA1 GLN 100 HA -0.00 0.08 0.17 -0.75 4.36 3.86 2gaqA1 GLN 100 HB2 -0.06 0.03 0.08 -0.04 2.15 2.15 2gaqA1 GLN 100 HB3 -0.04 -0.00 0.05 -0.04 2.02 1.99 2gaqA1 GLN 100 HG2 -0.03 -0.02 0.03 -0.04 2.40 2.34 2gaqA1 GLN 100 HG3 -0.02 0.01 0.04 -0.04 2.39 2.38 2gaqA1 GLN 100 HE21 -0.01 0.04 0.02 -0.04 6.97 6.98 2gaqA1 GLN 100 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.62