============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 5 1.000 43.811 62.314 32.128 -99.200 -91.000 PHE 11 1.000 31.014 64.101 33.025 -99.200 -91.000 PHE 20 1.000 38.068 48.847 31.899 -99.200 -91.000 TYR 21 0.840 40.174 55.101 29.156 -99.200 -91.000 PHE 23 1.000 48.258 49.786 34.335 -99.200 -91.000 TYR 24 0.840 43.748 51.262 24.574 -99.200 -91.000 TYR 27 0.840 53.462 57.323 23.138 -99.200 -91.000 TRP 30 1.040 52.342 59.708 32.205 -99.200 -91.000 TRP6 30 1.020 50.228 59.549 33.248 -99.200 -91.000 PHE 45 1.000 52.442 61.367 20.631 -99.200 -91.000 HIS 47 0.900 47.159 63.696 30.099 -99.200 -91.000 TYR 51 0.840 49.650 66.170 32.461 -99.200 -91.000 TRP 61 1.040 51.715 68.330 37.409 -99.200 -91.000 TRP6 61 1.020 52.566 68.976 35.300 -99.200 -91.000 TYR 64 0.840 43.050 69.534 37.133 -99.200 -91.000 TYR 66 0.840 36.936 67.863 37.402 -99.200 -91.000 TYR 72 0.840 29.288 71.138 27.432 -99.200 -91.000 TRP 80 1.040 49.293 79.873 31.926 -99.200 -91.000 TRP6 80 1.020 50.774 78.239 31.088 -99.200 -91.000 TYR 103 0.840 39.358 50.783 25.686 -99.200 -91.000 TYR 107 0.840 45.238 47.892 20.026 -99.200 -91.000 PHE 109 1.000 46.839 45.265 31.923 -99.200 -91.000 TYR 110 0.840 50.005 47.322 21.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qogA1 SER 1 HA 0.04 -0.06 0.25 -0.75 4.49 3.96 2qogA1 SER 1 HB2 0.07 0.10 0.08 -0.04 3.95 4.15 2qogA1 SER 1 HB3 0.09 -0.01 0.06 -0.04 3.93 4.02 2qogA1 LEU 2 H 0.11 0.17 0.10 -0.55 8.37 8.20 2qogA1 LEU 2 HA 0.34 0.21 0.87 -0.75 4.35 5.01 2qogA1 LEU 2 HB2 0.22 0.04 0.03 -0.04 1.64 1.89 2qogA1 LEU 2 HB3 0.47 -0.06 0.14 -0.04 1.64 2.14 2qogA1 LEU 2 HG 0.07 -0.01 -0.19 -0.04 1.64 1.47 2qogA1 LEU 2 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 2qogA1 LEU 2 HD23 0.54 0.04 -0.09 -0.04 0.89 1.34 2qogA1 LEU 3 H 0.10 0.19 -0.10 -0.55 8.37 8.01 2qogA1 LEU 3 HA 0.09 0.08 0.40 -0.75 4.35 4.17 2qogA1 LEU 3 HB2 0.04 0.01 0.10 -0.04 1.64 1.76 2qogA1 LEU 3 HB3 0.04 0.08 -0.05 -0.04 1.64 1.66 2qogA1 LEU 3 HG 0.05 0.03 0.04 -0.04 1.64 1.71 2qogA1 LEU 3 HD13 0.06 -0.00 0.02 -0.04 0.93 0.97 2qogA1 LEU 3 HD23 0.03 0.02 0.02 -0.04 0.89 0.92 2qogA1 GLN 4 H 0.05 0.17 -0.24 -0.55 8.47 7.90 2qogA1 GLN 4 HA 0.19 0.11 0.42 -0.75 4.36 4.33 2qogA1 GLN 4 HB2 -0.26 0.03 -0.01 -0.04 2.15 1.88 2qogA1 GLN 4 HB3 0.02 0.02 -0.06 -0.04 2.02 1.96 2qogA1 GLN 4 HG2 -0.17 -0.08 0.01 -0.04 2.40 2.12 2qogA1 GLN 4 HG3 -0.57 0.20 -0.01 -0.04 2.39 1.97 2qogA1 GLN 4 HE21 0.02 0.05 -0.09 -0.04 6.97 6.90 2qogA1 GLN 4 HE22 0.01 -0.14 -0.19 -0.04 7.69 7.33 2qogA1 PHE 5 H 0.34 0.08 -0.29 -0.55 8.34 7.92 2qogA1 PHE 5 HA 0.07 0.07 0.41 -0.75 4.62 4.41 2qogA1 PHE 5 HB2 0.27 0.04 0.12 -0.04 3.15 3.53 2qogA1 PHE 5 HB3 0.17 0.06 0.16 -0.04 3.06 3.40 2qogA1 PHE 5 HD2 0.06 -0.02 0.02 -0.04 7.28 7.30 2qogA1 PHE 5 HE2 -0.37 0.07 0.02 -0.04 7.38 7.06 2qogA1 PHE 5 HZ -0.62 0.01 -0.11 -0.04 7.32 6.56 2qogA1 ASN 6 H 0.16 0.86 -0.00 -0.55 8.53 9.00 2qogA1 ASN 6 HA -0.15 -0.02 0.40 -0.75 4.76 4.23 2qogA1 ASN 6 HB2 0.07 0.15 0.14 -0.04 2.88 3.20 2qogA1 ASN 6 HB3 0.04 -0.10 0.06 -0.04 2.79 2.75 2qogA1 ASN 6 HD21 0.13 -0.02 -0.10 -0.04 7.03 7.00 2qogA1 ASN 6 HD22 0.10 0.00 -0.08 -0.04 7.74 7.71 2qogA1 LYS 7 H 0.09 0.45 -0.28 -0.55 8.42 8.13 2qogA1 LYS 7 HA 0.08 0.01 0.42 -0.75 4.32 4.07 2qogA1 LYS 7 HB2 0.22 0.09 0.14 -0.04 1.87 2.27 2qogA1 LYS 7 HB3 0.21 -0.02 -0.00 -0.04 1.79 1.93 2qogA1 LYS 7 HG2 0.08 -0.03 0.03 -0.04 1.46 1.50 2qogA1 LYS 7 HG3 0.09 0.06 0.08 -0.04 1.46 1.65 2qogA1 LYS 7 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.63 2qogA1 LYS 7 HD3 0.11 -0.03 -0.11 -0.04 1.68 1.61 2qogA1 LYS 7 HE2 0.13 0.01 -0.03 -0.04 2.99 3.06 2qogA1 LYS 7 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.97 2qogA1 MET 8 H 0.02 0.45 -0.27 -0.55 8.47 8.12 2qogA1 MET 8 HA 0.02 0.01 0.37 -0.75 4.52 4.16 2qogA1 MET 8 HB2 0.01 0.15 0.18 -0.04 2.15 2.45 2qogA1 MET 8 HB3 -0.03 -0.05 -0.03 -0.04 2.03 1.87 2qogA1 MET 8 HG2 -0.47 -0.06 -0.05 -0.04 2.63 2.01 2qogA1 MET 8 HG3 -0.44 0.16 -0.00 -0.04 2.56 2.23 2qogA1 MET 8 HE3 -0.36 -0.01 -0.14 -0.04 2.10 1.56 2qogA1 ILE 9 H -0.21 0.54 -0.14 -0.55 8.25 7.89 2qogA1 ILE 9 HA -0.29 0.03 0.40 -0.75 4.18 3.57 2qogA1 ILE 9 HB -0.27 0.05 0.17 -0.04 1.89 1.79 2qogA1 ILE 9 HG12 -0.82 -0.00 -0.05 -0.04 1.49 0.58 2qogA1 ILE 9 HG13 -0.91 0.11 -0.00 -0.04 1.21 0.37 2qogA1 ILE 9 HG23 -0.38 0.03 -0.27 -0.04 0.93 0.27 2qogA1 ILE 9 HD13 -0.91 -0.04 -0.14 -0.04 0.88 -0.26 2qogA1 LYS 10 H -0.04 0.57 -0.03 -0.55 8.42 8.37 2qogA1 LYS 10 HA -0.03 0.35 0.31 -0.75 4.32 4.19 2qogA1 LYS 10 HB2 0.03 0.05 0.16 -0.04 1.87 2.06 2qogA1 LYS 10 HB3 0.07 0.05 0.03 -0.04 1.79 1.89 2qogA1 LYS 10 HG2 0.01 -0.11 -0.13 -0.04 1.46 1.19 2qogA1 LYS 10 HG3 0.03 -0.03 -0.08 -0.04 1.46 1.33 2qogA1 LYS 10 HD2 -0.00 0.01 -0.22 -0.04 1.69 1.44 2qogA1 LYS 10 HD3 -0.04 0.00 -0.31 -0.04 1.68 1.29 2qogA1 LYS 10 HE2 -0.06 0.28 -0.26 -0.04 2.99 2.90 2qogA1 LYS 10 HE3 -0.04 -0.11 -0.32 -0.04 2.99 2.48 2qogA1 PHE 11 H 0.17 0.49 -0.28 -0.55 8.34 8.17 2qogA1 PHE 11 HA -0.01 0.01 0.34 -0.75 4.62 4.20 2qogA1 PHE 11 HB2 0.04 -0.03 0.07 -0.04 3.15 3.18 2qogA1 PHE 11 HB3 0.00 0.10 0.11 -0.04 3.06 3.23 2qogA1 PHE 11 HD2 0.02 0.00 -0.08 -0.04 7.28 7.18 2qogA1 PHE 11 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.29 2qogA1 PHE 11 HZ 0.02 0.06 -0.11 -0.04 7.32 7.25 2qogA1 GLU 12 H -0.00 0.42 -0.18 -0.55 8.60 8.29 2qogA1 GLU 12 HA -0.27 0.10 0.67 -0.75 4.29 4.04 2qogA1 GLU 12 HB2 -0.10 0.02 0.09 -0.04 2.09 2.06 2qogA1 GLU 12 HB3 -0.09 -0.03 -0.03 -0.04 1.99 1.80 2qogA1 GLU 12 HG2 0.20 0.02 -0.04 -0.04 2.34 2.48 2qogA1 GLU 12 HG3 0.02 -0.19 -0.31 -0.04 2.34 1.82 2qogA1 THR 13 H -0.12 0.75 0.09 -0.55 8.28 8.45 2qogA1 THR 13 HA -0.11 0.24 0.96 -0.75 4.39 4.73 2qogA1 THR 13 HB -0.00 -0.03 0.04 -0.04 4.32 4.29 2qogA1 THR 13 HG23 -0.16 0.00 -0.24 -0.04 1.22 0.77 2qogA1 ARG 14 H -0.11 0.59 -0.01 -0.55 8.46 8.38 2qogA1 ARG 14 HA -0.09 0.07 0.32 -0.75 4.34 3.88 2qogA1 ARG 14 HB2 -0.13 0.21 0.24 -0.04 1.90 2.18 2qogA1 ARG 14 HB3 -0.10 -0.11 0.16 -0.04 1.80 1.71 2qogA1 ARG 14 HG2 -0.13 0.01 -0.09 -0.04 1.67 1.42 2qogA1 ARG 14 HG3 -0.14 0.03 -0.55 -0.04 1.67 0.97 2qogA1 ARG 14 HD2 -0.09 -0.00 -0.04 -0.04 3.22 3.04 2qogA1 ARG 14 HD3 -0.08 -0.07 -0.02 -0.04 3.22 3.00 2qogA1 LYS 16 H -0.10 -0.00 -0.65 -0.55 8.42 7.11 2qogA1 LYS 16 HA -0.35 0.16 0.77 -0.75 4.32 4.15 2qogA1 LYS 16 HB2 -0.02 -0.05 -0.19 -0.04 1.87 1.56 2qogA1 LYS 16 HB3 -0.64 0.01 -0.10 -0.04 1.79 1.02 2qogA1 LYS 16 HG2 -0.63 -0.01 -0.09 -0.04 1.46 0.69 2qogA1 LYS 16 HG3 -0.30 0.25 -0.20 -0.04 1.46 1.17 2qogA1 LYS 16 HD2 -0.46 -0.02 -0.10 -0.04 1.69 1.07 2qogA1 LYS 16 HD3 -0.77 -0.06 -0.09 -0.04 1.68 0.72 2qogA1 LYS 16 HE2 -0.44 -0.03 -0.04 -0.04 2.99 2.44 2qogA1 LYS 16 HE3 -0.37 0.10 -0.02 -0.04 2.99 2.66 2qogA1 ASN 17 H -0.27 0.15 0.06 -0.55 8.53 7.93 2qogA1 ASN 17 HA 0.02 0.09 0.57 -0.75 4.76 4.69 2qogA1 ASN 17 HB2 0.14 0.15 0.04 -0.04 2.88 3.17 2qogA1 ASN 17 HB3 0.10 -0.09 0.07 -0.04 2.79 2.83 2qogA1 ASN 17 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 2qogA1 ASN 17 HD22 0.10 0.04 0.05 -0.04 7.74 7.90 2qogA1 ALA 18 H 0.07 0.16 0.12 -0.55 8.40 8.20 2qogA1 ALA 18 HA 0.31 0.09 0.27 -0.75 4.34 4.25 2qogA1 ALA 18 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2qogA1 VAL 19 H 0.14 0.12 -0.12 -0.55 8.24 7.83 2qogA1 VAL 19 HA 0.16 0.04 0.68 -0.75 4.13 4.26 2qogA1 VAL 19 HB 0.17 0.01 0.09 -0.04 2.12 2.34 2qogA1 VAL 19 HG13 0.32 0.04 -0.10 -0.04 0.97 1.18 2qogA1 VAL 19 HG23 0.11 0.00 -0.02 -0.04 0.95 1.00 2qogA1 PRO 20 HA 0.28 -0.02 0.42 -0.51 4.44 4.61 2qogA1 PRO 20 HB2 0.22 0.08 0.06 -0.04 2.28 2.61 2qogA1 PRO 20 HB3 0.39 0.03 0.04 -0.04 2.02 2.45 2qogA1 PRO 20 HG2 -0.24 0.07 -0.08 -0.04 2.03 1.73 2qogA1 PRO 20 HG3 0.09 0.06 0.01 -0.04 2.03 2.15 2qogA1 PRO 20 HD2 -0.06 0.08 0.30 -0.04 3.68 3.96 2qogA1 PRO 20 HD3 0.17 0.14 0.05 -0.04 3.65 3.96 2qogA1 PHE 21 H 0.42 0.23 -0.26 -0.55 8.34 8.17 2qogA1 PHE 21 HA 0.03 0.05 0.29 -0.75 4.62 4.24 2qogA1 PHE 21 HB2 -0.38 0.19 -0.06 -0.04 3.15 2.86 2qogA1 PHE 21 HB3 -0.55 -0.03 -0.04 -0.04 3.06 2.40 2qogA1 PHE 21 HD2 -0.11 0.03 -0.13 -0.04 7.28 7.04 2qogA1 PHE 21 HE2 -0.00 0.01 0.02 -0.04 7.38 7.37 2qogA1 PHE 21 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 2qogA1 TYR 22 H 0.13 0.80 -0.08 -0.55 8.29 8.59 2qogA1 TYR 22 HA 0.04 0.18 0.90 -0.75 4.56 4.92 2qogA1 TYR 22 HB2 -0.08 -0.05 0.02 -0.04 3.06 2.91 2qogA1 TYR 22 HB3 -0.12 -0.06 -0.06 -0.04 2.98 2.70 2qogA1 TYR 22 HD2 -0.09 -0.04 -0.19 -0.04 7.15 6.78 2qogA1 TYR 22 HE2 -0.11 -0.01 -0.20 -0.04 6.85 6.48 2qogA1 ALA 23 H 0.01 0.41 -0.02 -0.55 8.40 8.24 2qogA1 ALA 23 HA -0.21 -0.02 0.27 -0.75 4.34 3.64 2qogA1 ALA 23 HB3 -0.53 -0.03 -0.02 -0.04 1.41 0.78 2qogA1 PHE 24 H -0.08 0.27 -0.54 -0.55 8.34 7.43 2qogA1 PHE 24 HA -0.01 0.42 0.75 -0.75 4.62 5.02 2qogA1 PHE 24 HB2 -0.80 -0.11 0.23 -0.04 3.15 2.43 2qogA1 PHE 24 HB3 -0.09 0.05 0.11 -0.04 3.06 3.08 2qogA1 PHE 24 HD2 -0.02 0.09 0.01 -0.04 7.28 7.31 2qogA1 PHE 24 HE2 0.15 -0.04 -0.02 -0.04 7.38 7.43 2qogA1 PHE 24 HZ 0.15 -0.03 -0.04 -0.04 7.32 7.35 2qogA1 TYR 25 H 0.10 0.52 -0.03 -0.55 8.29 8.33 2qogA1 TYR 25 HA -0.07 0.22 0.98 -0.75 4.56 4.94 2qogA1 TYR 25 HB2 -0.05 0.21 -0.19 -0.04 3.06 3.00 2qogA1 TYR 25 HB3 0.01 -0.08 0.07 -0.04 2.98 2.94 2qogA1 TYR 25 HD2 -0.16 0.01 -0.21 -0.04 7.15 6.76 2qogA1 TYR 25 HE2 -0.72 -0.11 -0.03 -0.04 6.85 5.95 2qogA1 GLY 26 H -0.46 0.77 0.30 -0.55 8.43 8.50 2qogA1 GLY 26 HA2 -0.78 0.08 0.41 -0.51 4.01 3.22 2qogA1 GLY 26 HA3 -0.20 -0.24 0.49 -0.51 4.01 3.54 2qogA1 CYS 27 H -0.02 -0.11 0.23 -0.55 8.50 8.06 2qogA1 CYS 27 HA -0.02 0.30 0.68 -0.75 4.58 4.78 2qogA1 CYS 27 HB2 0.13 -0.14 -0.09 -0.04 2.97 2.82 2qogA1 CYS 27 HB3 -0.19 0.30 0.08 -0.04 2.97 3.12 2qogA1 TYR 28 H 0.15 -0.10 0.04 -0.55 8.29 7.84 2qogA1 TYR 28 HA 0.01 0.29 0.92 -0.75 4.56 5.02 2qogA1 TYR 28 HB2 0.07 -0.02 -0.02 -0.04 3.06 3.05 2qogA1 TYR 28 HB3 -0.00 -0.02 -0.25 -0.04 2.98 2.67 2qogA1 TYR 28 HD2 0.05 -0.12 -0.21 -0.04 7.15 6.83 2qogA1 TYR 28 HE2 0.10 0.06 -0.60 -0.04 6.85 6.37 2qogA1 CYS 29 H 0.11 0.18 0.12 -0.55 8.50 8.36 2qogA1 CYS 29 HA -0.16 -0.09 0.51 -0.75 4.58 4.09 2qogA1 CYS 29 HB2 0.15 -0.04 0.28 -0.04 2.97 3.32 2qogA1 CYS 29 HB3 0.04 0.56 0.15 -0.04 2.97 3.68 2qogA1 GLY 30 H -0.52 -0.02 0.26 -0.55 8.43 7.60 2qogA1 GLY 30 HA2 0.04 -0.16 0.39 -0.51 4.01 3.77 2qogA1 GLY 30 HA3 -0.05 0.51 0.97 -0.51 4.01 4.94 2qogA1 TRP 31 H -0.46 0.22 0.09 -0.55 7.97 7.27 2qogA1 TRP 31 HA 0.06 -0.04 0.40 -0.75 4.62 4.28 2qogA1 TRP 31 HB2 0.03 0.27 -0.18 -0.04 3.23 3.30 2qogA1 TRP 31 HB3 0.02 -0.08 0.14 -0.04 3.23 3.27 2qogA1 TRP 31 HD1 0.02 -0.00 0.07 -0.04 7.22 7.26 2qogA1 TRP 31 HE1 -0.02 0.03 -0.01 -0.04 10.20 10.16 2qogA1 TRP 31 HE3 0.03 0.14 -0.28 -0.04 7.59 7.44 2qogA1 TRP 31 HZ2 0.04 0.02 -0.05 -0.04 7.44 7.41 2qogA1 TRP 31 HZ3 0.08 -0.03 -0.04 -0.04 7.13 7.09 2qogA1 TRP 31 HH2 0.26 -0.07 -0.04 -0.04 7.19 7.30 2qogA1 GLY 32 H 0.30 0.08 0.16 -0.55 8.43 8.43 2qogA1 GLY 32 HA2 0.10 -0.01 0.31 -0.51 4.01 3.89 2qogA1 GLY 32 HA3 0.10 0.12 0.50 -0.51 4.01 4.22 2qogA1 GLY 33 H 0.05 -0.16 -0.19 -0.55 8.43 7.59 2qogA1 GLY 33 HA2 -0.47 0.47 0.43 -0.51 4.01 3.92 2qogA1 GLY 33 HA3 -0.37 -0.13 0.27 -0.51 4.01 3.26 2qogA1 GLN 34 H -0.74 0.47 0.24 -0.55 8.47 7.90 2qogA1 GLN 34 HA 0.11 -0.00 0.49 -0.75 4.36 4.21 2qogA1 GLN 34 HB2 0.02 -0.07 0.12 -0.04 2.15 2.18 2qogA1 GLN 34 HB3 -0.00 0.08 -0.06 -0.04 2.02 1.99 2qogA1 GLN 34 HG2 -0.08 0.10 -0.08 -0.04 2.40 2.30 2qogA1 GLN 34 HG3 -0.06 0.18 -0.07 -0.04 2.39 2.40 2qogA1 GLN 34 HE21 -0.00 -0.09 -0.06 -0.04 6.97 6.78 2qogA1 GLN 34 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.58 2qogA1 GLY 35 H 0.14 0.00 0.13 -0.55 8.43 8.15 2qogA1 GLY 35 HA2 0.07 0.25 -0.13 -0.51 4.01 3.69 2qogA1 GLY 35 HA3 0.06 0.11 0.60 -0.51 4.01 4.26 2qogA1 ARG 36 H 0.07 0.18 0.11 -0.55 8.46 8.27 2qogA1 ARG 36 HA -0.05 0.18 1.00 -0.75 4.34 4.72 2qogA1 ARG 36 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.86 2qogA1 ARG 36 HB3 -0.08 0.08 -0.02 -0.04 1.80 1.74 2qogA1 ARG 36 HG2 -0.04 0.05 -0.21 -0.04 1.67 1.43 2qogA1 ARG 36 HG3 -0.00 -0.00 -0.13 -0.04 1.67 1.49 2qogA1 ARG 36 HD2 -0.05 0.02 -0.03 -0.04 3.22 3.11 2qogA1 ARG 36 HD3 -0.07 -0.04 -0.04 -0.04 3.22 3.03 2qogA1 PRO 37 HA 0.14 -0.12 0.42 -0.51 4.44 4.37 2qogA1 PRO 37 HB2 -0.05 -0.02 -0.25 -0.04 2.28 1.92 2qogA1 PRO 37 HB3 -0.09 0.06 -0.20 -0.04 2.02 1.75 2qogA1 PRO 37 HG2 -0.25 0.06 0.03 -0.04 2.03 1.83 2qogA1 PRO 37 HG3 -0.60 0.03 0.01 -0.04 2.03 1.44 2qogA1 PRO 37 HD2 -0.45 0.11 0.20 -0.04 3.68 3.50 2qogA1 PRO 37 HD3 -0.83 0.17 0.07 -0.04 3.65 3.01 2qogA1 LYS 38 H -0.08 -0.08 0.23 -0.55 8.42 7.94 2qogA1 LYS 38 HA -0.08 0.21 0.50 -0.75 4.32 4.20 2qogA1 ASP 39 H 0.09 -0.12 0.04 -0.55 8.40 7.87 2qogA1 ASP 39 HA 0.05 0.35 0.76 -0.75 4.63 5.04 2qogA1 ASP 39 HB2 0.06 -0.04 0.19 -0.04 2.71 2.88 2qogA1 ASP 39 HB3 0.16 0.16 -0.07 -0.04 2.70 2.90 2qogA1 ALA 40 H 0.04 0.25 0.13 -0.55 8.40 8.27 2qogA1 ALA 40 HA 0.02 0.12 0.37 -0.75 4.34 4.10 2qogA1 ALA 40 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 2qogA1 THR 41 H 0.05 0.14 -0.11 -0.55 8.28 7.80 2qogA1 THR 41 HA -0.00 0.15 0.38 -0.75 4.39 4.17 2qogA1 THR 41 HB -0.18 -0.10 0.05 -0.04 4.32 4.04 2qogA1 THR 41 HG23 -0.42 0.03 -0.18 -0.04 1.22 0.61 2qogA1 ASP 42 H 0.18 0.03 -0.24 -0.55 8.40 7.82 2qogA1 ASP 42 HA 0.17 0.09 0.38 -0.75 4.63 4.52 2qogA1 ASP 42 HB2 0.20 0.00 0.16 -0.04 2.71 3.03 2qogA1 ASP 42 HB3 0.08 0.12 0.07 -0.04 2.70 2.93 2qogA1 ARG 43 H 0.04 0.52 -0.33 -0.55 8.46 8.14 2qogA1 ARG 43 HA 0.01 0.00 0.37 -0.75 4.34 3.97 2qogA1 ARG 43 HB2 -0.03 0.08 0.01 -0.04 1.90 1.92 2qogA1 ARG 43 HB3 0.01 0.15 0.10 -0.04 1.80 2.01 2qogA1 ARG 43 HG2 0.03 -0.00 -0.13 -0.04 1.67 1.53 2qogA1 ARG 43 HG3 0.00 -0.06 0.04 -0.04 1.67 1.62 2qogA1 ARG 43 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.11 2qogA1 ARG 43 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2qogA1 CYS 44 H 0.03 0.47 -0.28 -0.55 8.50 8.16 2qogA1 CYS 44 HA 0.02 0.03 0.40 -0.75 4.58 4.28 2qogA1 CYS 44 HB2 -0.02 0.15 0.12 -0.04 2.97 3.18 2qogA1 CYS 44 HB3 -0.02 -0.02 0.02 -0.04 2.97 2.91 2qogA1 CYS 45 H 0.03 0.39 -0.17 -0.55 8.50 8.20 2qogA1 CYS 45 HA -0.04 0.03 0.40 -0.75 4.58 4.22 2qogA1 CYS 45 HB2 0.08 0.05 -0.01 -0.04 2.97 3.04 2qogA1 CYS 45 HB3 -0.10 0.05 -0.29 -0.04 2.97 2.58 2qogA1 PHE 46 H 0.11 0.49 -0.18 -0.55 8.34 8.21 2qogA1 PHE 46 HA -0.30 0.05 0.39 -0.75 4.62 4.01 2qogA1 PHE 46 HB2 -0.61 -0.03 0.04 -0.04 3.15 2.51 2qogA1 PHE 46 HB3 -0.23 0.12 0.17 -0.04 3.06 3.08 2qogA1 PHE 46 HD2 -1.13 0.02 -0.13 -0.04 7.28 6.01 2qogA1 PHE 46 HE2 -0.16 0.07 -0.06 -0.04 7.38 7.19 2qogA1 PHE 46 HZ -0.09 -0.07 -0.30 -0.04 7.32 6.81 2qogA1 VAL 47 H 0.07 0.69 -0.14 -0.55 8.24 8.31 2qogA1 VAL 47 HA -0.15 -0.01 0.45 -0.75 4.13 3.66 2qogA1 VAL 47 HB 0.02 0.11 0.17 -0.04 2.12 2.38 2qogA1 VAL 47 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.82 2qogA1 VAL 47 HG23 0.11 0.04 0.02 -0.04 0.95 1.07 2qogA1 HIS 48 H 0.01 0.71 -0.12 -0.55 8.41 8.47 2qogA1 HIS 48 HA -0.18 -0.01 0.35 -0.75 4.63 4.04 2qogA1 HIS 48 HB2 -0.14 0.06 0.10 -0.04 3.26 3.25 2qogA1 HIS 48 HB3 -0.26 0.11 0.14 -0.04 3.20 3.14 2qogA1 HIS 48 HD2 -0.40 0.12 -0.30 -0.04 6.97 6.35 2qogA1 HIS 48 HE1 -0.53 -0.01 -0.05 -0.04 7.75 7.11 2qogA1 ASP 49 H -0.19 0.55 -0.35 -0.55 8.40 7.86 2qogA1 ASP 49 HA -0.14 -0.02 0.41 -0.75 4.63 4.13 2qogA1 ASP 49 HB2 -0.14 0.07 0.15 -0.04 2.71 2.76 2qogA1 ASP 49 HB3 -0.27 0.15 0.18 -0.04 2.70 2.71 2qogA1 CYS 50 H -0.37 0.57 -0.04 -0.55 8.50 8.12 2qogA1 CYS 50 HA -0.14 0.04 0.38 -0.75 4.58 4.10 2qogA1 CYS 50 HB2 -0.22 0.09 0.15 -0.04 2.97 2.95 2qogA1 CYS 50 HB3 -0.15 -0.08 0.04 -0.04 2.97 2.74 2qogA1 CYS 51 H -0.13 0.70 -0.23 -0.55 8.50 8.30 2qogA1 CYS 51 HA -0.01 -0.02 0.39 -0.75 4.58 4.19 2qogA1 CYS 51 HB2 -0.06 0.12 0.12 -0.04 2.97 3.10 2qogA1 CYS 51 HB3 -0.10 0.10 0.19 -0.04 2.97 3.12 2qogA1 TYR 52 H 0.03 0.63 -0.02 -0.55 8.29 8.38 2qogA1 TYR 52 HA 0.21 -0.06 0.38 -0.75 4.56 4.34 2qogA1 TYR 52 HB2 -0.03 0.19 0.20 -0.04 3.06 3.38 2qogA1 TYR 52 HB3 0.07 -0.03 -0.02 -0.04 2.98 2.96 2qogA1 TYR 52 HD2 -0.02 -0.03 0.00 -0.04 7.15 7.06 2qogA1 TYR 52 HE2 0.15 -0.01 0.02 -0.04 6.85 6.97 2qogA1 GLY 53 H 0.09 0.36 -0.59 -0.55 8.43 7.74 2qogA1 GLY 53 HA2 0.10 -0.01 0.37 -0.51 4.01 3.96 2qogA1 GLY 53 HA3 0.05 0.03 0.30 -0.51 4.01 3.88 2qogA1 LYS 54 H 0.08 0.57 -0.09 -0.55 8.42 8.42 2qogA1 LYS 54 HA 0.08 0.05 0.55 -0.75 4.32 4.24 2qogA1 LYS 54 HB2 0.07 0.10 0.11 -0.04 1.87 2.10 2qogA1 LYS 54 HB3 0.08 -0.11 0.15 -0.04 1.79 1.88 2qogA1 LYS 54 HG2 0.03 -0.03 0.01 -0.04 1.46 1.43 2qogA1 LYS 54 HG3 0.02 0.23 0.06 -0.04 1.46 1.73 2qogA1 LYS 54 HD2 0.04 -0.04 0.03 -0.04 1.69 1.68 2qogA1 LYS 54 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 2qogA1 LYS 54 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2qogA1 LYS 54 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 2qogA1 LEU 55 H 0.17 0.44 -0.64 -0.55 8.37 7.80 2qogA1 LEU 55 HA 0.23 0.03 0.67 -0.75 4.35 4.52 2qogA1 LEU 55 HB2 0.25 0.26 0.17 -0.04 1.64 2.27 2qogA1 LEU 55 HB3 -0.03 -0.18 0.13 -0.04 1.64 1.52 2qogA1 LEU 55 HG 0.04 0.27 -0.07 -0.04 1.64 1.84 2qogA1 LEU 55 HD13 -0.33 -0.00 -0.20 -0.04 0.93 0.36 2qogA1 LEU 55 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.61 2qogA1 ALA 56 H 0.13 0.43 -0.51 -0.55 8.40 7.91 2qogA1 ALA 56 HA 0.13 0.14 0.42 -0.75 4.34 4.27 2qogA1 ALA 56 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 2qogA1 LYS 59 H 0.11 0.00 -0.08 -0.55 8.42 7.90 2qogA1 LYS 59 HA 0.04 0.10 0.38 -0.75 4.32 4.09 2qogA1 LYS 59 HB2 -0.02 -0.01 0.05 -0.04 1.87 1.84 2qogA1 LYS 59 HB3 -0.05 0.04 0.10 -0.04 1.79 1.84 2qogA1 LYS 59 HG2 0.29 -0.03 -0.09 -0.04 1.46 1.60 2qogA1 LYS 59 HG3 -0.20 -0.00 -0.01 -0.04 1.46 1.20 2qogA1 LYS 59 HD2 0.13 0.00 0.16 -0.04 1.69 1.94 2qogA1 LYS 59 HD3 0.35 0.10 0.11 -0.04 1.68 2.19 2qogA1 LYS 59 HE2 -0.24 -0.01 0.05 -0.04 2.99 2.75 2qogA1 LYS 59 HE3 -0.07 -0.02 0.06 -0.04 2.99 2.92 2qogA1 CYS 61 H 0.16 0.31 -0.71 -0.55 8.50 7.72 2qogA1 CYS 61 HA 0.07 0.09 0.69 -0.75 4.58 4.69 2qogA1 CYS 61 HB2 -0.09 0.26 0.02 -0.04 2.97 3.12 2qogA1 CYS 61 HB3 -0.27 -0.02 0.10 -0.04 2.97 2.74 2qogA1 ASN 67 H 0.17 0.54 -0.25 -0.55 8.53 8.45 2qogA1 ASN 67 HA 0.28 0.08 0.39 -0.75 4.76 4.75 2qogA1 ASN 67 HB2 0.09 0.07 0.08 -0.04 2.88 3.08 2qogA1 ASN 67 HB3 0.06 -0.03 0.14 -0.04 2.79 2.91 2qogA1 ASN 67 HD21 0.04 0.06 -0.02 -0.04 7.03 7.07 2qogA1 ASN 67 HD22 0.00 -0.05 0.02 -0.04 7.74 7.67 2qogA1 THR 68 H 0.11 0.06 -0.67 -0.55 8.28 7.23 2qogA1 THR 68 HA 0.06 0.20 0.80 -0.75 4.39 4.70 2qogA1 THR 68 HB 0.05 0.01 0.00 -0.04 4.32 4.34 2qogA1 THR 68 HG23 0.03 -0.01 0.04 -0.04 1.22 1.24 2qogA1 LYS 69 H 0.11 0.27 -0.24 -0.55 8.42 8.01 2qogA1 LYS 69 HA 0.08 0.13 0.57 -0.75 4.32 4.35 2qogA1 LYS 69 HB2 0.04 0.07 -0.24 -0.04 1.87 1.70 2qogA1 LYS 69 HB3 0.03 -0.09 0.18 -0.04 1.79 1.87 2qogA1 LYS 69 HG2 0.03 -0.05 -0.08 -0.04 1.46 1.31 2qogA1 LYS 69 HG3 0.03 0.08 0.05 -0.04 1.46 1.58 2qogA1 LYS 69 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 2qogA1 LYS 69 HD3 0.01 -0.10 0.05 -0.04 1.68 1.59 2qogA1 LYS 69 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2qogA1 LYS 69 HE3 0.01 0.05 0.01 -0.04 2.99 3.03 2qogA1 TRP 70 H 0.26 0.20 -0.06 -0.55 7.97 7.82 2qogA1 TRP 70 HA -0.04 0.07 0.60 -0.75 4.62 4.50 2qogA1 TRP 70 HB2 -0.05 0.05 0.09 -0.04 3.23 3.27 2qogA1 TRP 70 HB3 -0.05 -0.01 0.19 -0.04 3.23 3.32 2qogA1 TRP 70 HD1 -0.06 0.04 -0.04 -0.04 7.22 7.12 2qogA1 TRP 70 HE1 -0.22 -0.01 -0.02 -0.04 10.20 9.91 2qogA1 TRP 70 HE3 -0.08 0.11 -0.25 -0.04 7.59 7.33 2qogA1 TRP 70 HZ2 -1.97 -0.05 0.02 -0.04 7.44 5.40 2qogA1 TRP 70 HZ3 -0.09 0.18 -0.04 -0.04 7.13 7.13 2qogA1 TRP 70 HH2 -0.37 0.08 0.10 -0.04 7.19 6.95 2qogA1 ASP 71 H -0.14 0.32 0.09 -0.55 8.40 8.12 2qogA1 ASP 71 HA 0.01 0.02 0.29 -0.75 4.63 4.20 2qogA1 ASP 71 HB2 -0.10 -0.14 -0.04 -0.04 2.71 2.39 2qogA1 ASP 71 HB3 -0.02 0.10 -0.05 -0.04 2.70 2.68 2qogA1 ILE 72 H 0.01 0.10 0.17 -0.55 8.25 7.98 2qogA1 ILE 72 HA -0.03 0.11 0.63 -0.75 4.18 4.13 2qogA1 ILE 72 HB -0.02 -0.04 0.17 -0.04 1.89 1.96 2qogA1 ILE 72 HG12 0.04 0.08 0.07 -0.04 1.49 1.64 2qogA1 ILE 72 HG13 0.03 -0.00 0.11 -0.04 1.21 1.31 2qogA1 ILE 72 HG23 -0.09 0.03 -0.02 -0.04 0.93 0.80 2qogA1 ILE 72 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 2qogA1 TYR 73 H -0.31 0.11 0.14 -0.55 8.29 7.68 2qogA1 TYR 73 HA -0.02 0.14 0.72 -0.75 4.56 4.64 2qogA1 TYR 73 HB2 -0.03 -0.03 0.08 -0.04 3.06 3.04 2qogA1 TYR 73 HB3 -0.09 0.00 0.09 -0.04 2.98 2.94 2qogA1 TYR 73 HD2 0.03 0.08 -0.26 -0.04 7.15 6.96 2qogA1 TYR 73 HE2 0.10 0.03 -0.17 -0.04 6.85 6.78 2qogA1 ARG 74 H 0.23 0.20 0.13 -0.55 8.46 8.47 2qogA1 ARG 74 HA 0.05 0.18 0.88 -0.75 4.34 4.70 2qogA1 TYR 75 H -0.09 0.35 0.23 -0.55 8.29 8.22 2qogA1 TYR 75 HA 0.05 0.13 0.80 -0.75 4.56 4.79 2qogA1 TYR 75 HB2 0.06 0.13 -0.13 -0.04 3.06 3.08 2qogA1 TYR 75 HB3 0.23 -0.06 -0.26 -0.04 2.98 2.84 2qogA1 TYR 75 HD2 0.09 0.01 -0.19 -0.04 7.15 7.01 2qogA1 TYR 75 HE2 -0.05 -0.02 -0.12 -0.04 6.85 6.62 2qogA1 SER 76 H 0.14 0.70 0.34 -0.55 8.46 9.09 2qogA1 SER 76 HA -0.27 0.15 0.76 -0.75 4.49 4.37 2qogA1 SER 76 HB2 -0.07 -0.00 0.04 -0.04 3.95 3.87 2qogA1 SER 76 HB3 -0.09 0.02 -0.19 -0.04 3.93 3.63 2qogA1 LEU 77 H -0.10 0.19 0.09 -0.55 8.37 8.01 2qogA1 LEU 77 HA -0.07 0.26 0.64 -0.75 4.35 4.43 2qogA1 LEU 77 HB2 -0.11 -0.01 0.15 -0.04 1.64 1.64 2qogA1 LEU 77 HB3 -0.15 -0.02 -0.08 -0.04 1.64 1.35 2qogA1 LEU 77 HG -0.19 -0.06 -0.12 -0.04 1.64 1.22 2qogA1 LEU 77 HD13 -0.25 0.02 -0.05 -0.04 0.93 0.60 2qogA1 LEU 77 HD23 -0.75 0.04 -0.25 -0.04 0.89 -0.11 2qogA1 LYS 78 H 0.04 0.79 0.16 -0.55 8.42 8.85 2qogA1 LYS 78 HA -0.01 0.12 0.90 -0.75 4.32 4.58 2qogA1 LYS 78 HB2 0.07 0.06 0.09 -0.04 1.87 2.05 2qogA1 LYS 78 HB3 0.03 0.00 0.01 -0.04 1.79 1.79 2qogA1 LYS 78 HG2 0.01 -0.10 -0.54 -0.04 1.46 0.78 2qogA1 LYS 78 HG3 0.04 0.06 -0.11 -0.04 1.46 1.41 2qogA1 LYS 78 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.54 2qogA1 LYS 78 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 2qogA1 LYS 78 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2qogA1 LYS 78 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2qogA1 SER 79 H -0.04 0.19 0.09 -0.55 8.46 8.16 2qogA1 SER 79 HA -0.09 0.04 0.31 -0.75 4.49 3.99 2qogA1 SER 79 HB2 -0.05 0.21 -0.05 -0.04 3.95 4.02 2qogA1 SER 79 HB3 -0.16 0.03 0.18 -0.04 3.93 3.93 2qogA1 GLY 80 H -0.07 0.04 -0.37 -0.55 8.43 7.48 2qogA1 GLY 80 HA2 0.06 -0.02 0.17 -0.51 4.01 3.71 2qogA1 GLY 80 HA3 -0.11 0.11 0.35 -0.51 4.01 3.84 2qogA1 TYR 81 H 0.00 0.31 -0.64 -0.55 8.29 7.41 2qogA1 TYR 81 HA 0.13 0.17 0.95 -0.75 4.56 5.05 2qogA1 TYR 81 HB2 0.03 0.13 0.05 -0.04 3.06 3.23 2qogA1 TYR 81 HB3 0.04 0.05 -0.08 -0.04 2.98 2.94 2qogA1 TYR 81 HD2 0.05 0.01 -0.00 -0.04 7.15 7.16 2qogA1 TYR 81 HE2 0.02 -0.04 -0.01 -0.04 6.85 6.78 2qogA1 ILE 82 H 0.23 0.18 0.07 -0.55 8.25 8.18 2qogA1 ILE 82 HA 0.03 0.04 0.45 -0.75 4.18 3.96 2qogA1 ILE 82 HB 0.05 0.01 0.16 -0.04 1.89 2.06 2qogA1 ILE 82 HG12 -0.18 -0.01 -0.04 -0.04 1.49 1.21 2qogA1 ILE 82 HG13 0.21 0.03 0.02 -0.04 1.21 1.43 2qogA1 ILE 82 HG23 -0.20 -0.02 -0.14 -0.04 0.93 0.53 2qogA1 ILE 82 HD13 0.13 0.01 0.02 -0.04 0.88 1.00 2qogA1 THR 83 H 0.16 0.67 0.42 -0.55 8.28 8.98 2qogA1 THR 83 HA 0.04 0.14 0.93 -0.75 4.39 4.75 2qogA1 THR 83 HB 0.07 -0.10 0.11 -0.04 4.32 4.35 2qogA1 THR 83 HG23 0.04 0.03 -0.07 -0.04 1.22 1.18 2qogA1 CYS 84 H -0.01 0.16 0.08 -0.55 8.50 8.18 2qogA1 CYS 84 HA 0.09 -0.02 0.56 -0.75 4.58 4.46 2qogA1 CYS 84 HB2 -0.08 -0.01 0.12 -0.04 2.97 2.96 2qogA1 CYS 84 HB3 -0.11 0.11 0.05 -0.04 2.97 2.97 2qogA1 GLY 86 H 0.10 0.49 0.42 -0.55 8.43 8.89 2qogA1 GLY 86 HA2 0.02 0.09 0.49 -0.51 4.01 4.10 2qogA1 GLY 86 HA3 0.04 -0.00 0.30 -0.51 4.01 3.84 2qogA1 LYS 87 H 0.01 0.15 0.15 -0.55 8.42 8.18 2qogA1 LYS 87 HA -0.02 0.19 0.93 -0.75 4.32 4.66 2qogA1 LYS 87 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 2qogA1 LYS 87 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 2qogA1 LYS 87 HG2 -0.01 0.12 -0.21 -0.04 1.46 1.32 2qogA1 LYS 87 HG3 -0.00 -0.04 -0.14 -0.04 1.46 1.24 2qogA1 LYS 87 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2qogA1 LYS 87 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2qogA1 LYS 87 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.93 2qogA1 LYS 87 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 2qogA1 GLY 88 H -0.01 0.30 0.08 -0.55 8.43 8.26 2qogA1 GLY 88 HA2 0.01 0.10 0.34 -0.51 4.01 3.94 2qogA1 GLY 88 HA3 0.00 0.00 0.44 -0.51 4.01 3.95 2qogA1 THR 89 H 0.00 0.13 0.15 -0.55 8.28 8.01 2qogA1 THR 89 HA 0.05 0.15 0.44 -0.75 4.39 4.28 2qogA1 THR 89 HB 0.04 0.04 0.18 -0.04 4.32 4.54 2qogA1 THR 89 HG23 0.01 0.05 0.11 -0.04 1.22 1.35 2qogA1 TRP 90 H 0.22 0.20 0.21 -0.55 7.97 8.06 2qogA1 TRP 90 HA -0.06 0.14 0.41 -0.75 4.62 4.36 2qogA1 TRP 90 HB2 -0.05 0.06 0.18 -0.04 3.23 3.38 2qogA1 TRP 90 HB3 -0.07 -0.02 0.10 -0.04 3.23 3.20 2qogA1 TRP 90 HD1 -0.04 0.03 0.05 -0.04 7.22 7.21 2qogA1 TRP 90 HE1 -0.04 0.04 0.01 -0.04 10.20 10.17 2qogA1 TRP 90 HE3 -0.09 -0.05 -0.19 -0.04 7.59 7.22 2qogA1 TRP 90 HZ2 -0.04 0.04 -0.01 -0.04 7.44 7.40 2qogA1 TRP 90 HZ3 -0.07 -0.04 -0.04 -0.04 7.13 6.94 2qogA1 TRP 90 HH2 -0.04 0.09 -0.01 -0.04 7.19 7.19 2qogA1 CYS 91 H 0.13 0.08 -0.19 -0.55 8.50 7.97 2qogA1 CYS 91 HA -0.26 0.09 0.42 -0.75 4.58 4.07 2qogA1 CYS 91 HB2 -0.08 -0.05 0.12 -0.04 2.97 2.92 2qogA1 CYS 91 HB3 -0.32 0.11 0.05 -0.04 2.97 2.77 2qogA1 LYS 92 H -0.10 0.05 -0.20 -0.55 8.42 7.61 2qogA1 LYS 92 HA -0.09 0.13 0.28 -0.75 4.32 3.89 2qogA1 LYS 92 HB2 -0.05 0.10 -0.02 -0.04 1.87 1.87 2qogA1 LYS 92 HB3 0.03 -0.03 -0.06 -0.04 1.79 1.69 2qogA1 LYS 92 HG2 -0.00 0.12 -0.17 -0.04 1.46 1.37 2qogA1 LYS 92 HG3 -0.03 -0.11 0.06 -0.04 1.46 1.33 2qogA1 LYS 92 HD2 0.00 -0.18 0.08 -0.04 1.69 1.55 2qogA1 LYS 92 HD3 0.03 0.08 0.00 -0.04 1.68 1.75 2qogA1 LYS 92 HE2 0.00 -0.11 0.09 -0.04 2.99 2.92 2qogA1 LYS 92 HE3 0.01 0.07 0.05 -0.04 2.99 3.08 2qogA1 GLU 93 H -0.21 0.45 -0.40 -0.55 8.60 7.89 2qogA1 GLU 93 HA -0.25 0.06 0.37 -0.75 4.29 3.72 2qogA1 GLU 93 HB2 -0.33 0.12 0.12 -0.04 2.09 1.96 2qogA1 GLU 93 HB3 -0.26 -0.01 0.00 -0.04 1.99 1.68 2qogA1 GLU 93 HG2 -0.10 0.23 0.05 -0.04 2.34 2.47 2qogA1 GLU 93 HG3 -0.10 -0.10 -0.09 -0.04 2.34 2.01 2qogA1 GLN 94 H -0.62 0.52 0.02 -0.55 8.47 7.84 2qogA1 GLN 94 HA -0.51 0.07 0.51 -0.75 4.36 3.68 2qogA1 GLN 94 HB2 -0.82 -0.01 0.12 -0.04 2.15 1.39 2qogA1 GLN 94 HB3 -0.66 0.01 -0.01 -0.04 2.02 1.32 2qogA1 GLN 94 HG2 -1.94 0.19 0.07 -0.04 2.40 0.68 2qogA1 GLN 94 HG3 -3.94 -0.06 -0.04 -0.04 2.39 -1.69 2qogA1 GLN 94 HE21 -0.23 0.01 -0.02 -0.04 6.97 6.69 2qogA1 GLN 94 HE22 -1.03 -0.02 -0.01 -0.04 7.69 6.58 2qogA1 ILE 95 H -0.48 0.84 0.00 -0.55 8.25 8.06 2qogA1 ILE 95 HA -0.32 0.05 0.46 -0.75 4.18 3.62 2qogA1 ILE 95 HB -0.37 0.07 0.15 -0.04 1.89 1.70 2qogA1 ILE 95 HG12 -1.39 -0.01 0.04 -0.04 1.49 0.10 2qogA1 ILE 95 HG13 -0.78 0.04 0.11 -0.04 1.21 0.54 2qogA1 ILE 95 HG23 -0.12 -0.00 -0.08 -0.04 0.93 0.68 2qogA1 ILE 95 HD13 -1.67 -0.00 -0.06 -0.04 0.88 -0.89 2qogA1 CYS 96 H -0.55 0.65 -0.13 -0.55 8.50 7.93 2qogA1 CYS 96 HA -1.36 -0.05 0.34 -0.75 4.58 2.75 2qogA1 CYS 96 HB2 -1.38 -0.00 0.09 -0.04 2.97 1.63 2qogA1 CYS 96 HB3 -0.50 0.13 0.14 -0.04 2.97 2.71 2qogA1 GLU 97 H -0.33 0.48 -0.36 -0.55 8.60 7.84 2qogA1 GLU 97 HA -0.16 -0.03 0.42 -0.75 4.29 3.77 2qogA1 GLU 97 HB2 -0.21 0.09 0.16 -0.04 2.09 2.08 2qogA1 GLU 97 HB3 -0.23 0.11 0.17 -0.04 1.99 2.00 2qogA1 GLU 97 HG2 -0.13 -0.01 -0.01 -0.04 2.34 2.15 2qogA1 GLU 97 HG3 -0.10 -0.02 -0.17 -0.04 2.34 2.00 2qogA1 CYS 98 H -0.12 0.49 -0.30 -0.55 8.50 8.02 2qogA1 CYS 98 HA -0.01 0.01 0.45 -0.75 4.58 4.28 2qogA1 CYS 98 HB2 0.27 0.16 0.23 -0.04 2.97 3.58 2qogA1 CYS 98 HB3 0.01 -0.04 0.05 -0.04 2.97 2.95 2qogA1 ASP 99 H 0.03 0.57 -0.03 -0.55 8.40 8.42 2qogA1 ASP 99 HA -0.50 -0.02 0.35 -0.75 4.63 3.71 2qogA1 ASP 99 HB2 0.05 0.11 0.11 -0.04 2.71 2.93 2qogA1 ASP 99 HB3 0.37 -0.09 -0.01 -0.04 2.70 2.93 2qogA1 ARG 100 H -0.08 0.75 -0.16 -0.55 8.46 8.42 2qogA1 ARG 100 HA -0.02 -0.05 0.35 -0.75 4.34 3.87 2qogA1 ARG 100 HB2 -0.11 0.04 0.05 -0.04 1.90 1.83 2qogA1 ARG 100 HB3 -0.08 0.08 0.14 -0.04 1.80 1.90 2qogA1 ARG 100 HG2 -0.03 -0.04 -0.13 -0.04 1.67 1.42 2qogA1 ARG 100 HG3 -0.05 -0.03 -0.05 -0.04 1.67 1.50 2qogA1 ARG 100 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.07 2qogA1 ARG 100 HD3 -0.07 0.00 -0.00 -0.04 3.22 3.10 2qogA1 VAL 101 H -0.03 0.68 -0.08 -0.55 8.24 8.25 2qogA1 VAL 101 HA -0.02 -0.01 0.41 -0.75 4.13 3.76 2qogA1 VAL 101 HB -0.01 0.12 0.15 -0.04 2.12 2.34 2qogA1 VAL 101 HG13 -0.01 -0.03 -0.07 -0.04 0.97 0.82 2qogA1 VAL 101 HG23 -0.04 0.05 0.08 -0.04 0.95 1.00 2qogA1 ALA 102 H 0.04 0.58 -0.24 -0.55 8.40 8.24 2qogA1 ALA 102 HA 0.02 -0.01 0.43 -0.75 4.34 4.03 2qogA1 ALA 102 HB3 0.08 0.01 0.07 -0.04 1.41 1.53 2qogA1 ALA 103 H 0.17 0.83 0.06 -0.55 8.40 8.91 2qogA1 ALA 103 HA -0.21 -0.05 0.30 -0.75 4.34 3.63 2qogA1 ALA 103 HB3 -0.02 0.04 -0.06 -0.04 1.41 1.33 2qogA1 GLU 104 H -0.01 0.55 -0.17 -0.55 8.60 8.43 2qogA1 GLU 104 HA -0.02 0.03 0.42 -0.75 4.29 3.96 2qogA1 GLU 104 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 2qogA1 GLU 104 HB3 -0.02 0.12 0.16 -0.04 1.99 2.20 2qogA1 GLU 104 HG2 -0.02 -0.03 -0.18 -0.04 2.34 2.07 2qogA1 GLU 104 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.34 2qogA1 CYS 105 H -0.02 0.61 -0.11 -0.55 8.50 8.44 2qogA1 CYS 105 HA -0.02 -0.04 0.42 -0.75 4.58 4.18 2qogA1 CYS 105 HB2 -0.01 0.09 0.17 -0.04 2.97 3.17 2qogA1 CYS 105 HB3 -0.02 0.15 0.25 -0.04 2.97 3.31 2qogA1 LEU 106 H -0.10 0.74 -0.16 -0.55 8.37 8.31 2qogA1 LEU 106 HA -0.07 -0.10 0.37 -0.75 4.35 3.80 2qogA1 LEU 106 HB2 -0.31 0.26 0.12 -0.04 1.64 1.67 2qogA1 LEU 106 HB3 -0.45 -0.07 -0.04 -0.04 1.64 1.05 2qogA1 LEU 106 HG -0.21 0.21 -0.06 -0.04 1.64 1.55 2qogA1 LEU 106 HD13 -0.89 -0.03 -0.11 -0.04 0.93 -0.14 2qogA1 LEU 106 HD23 -0.11 -0.04 -0.01 -0.04 0.89 0.68 2qogA1 ARG 107 H -0.09 0.44 -0.27 -0.55 8.46 7.99 2qogA1 ARG 107 HA -0.07 0.04 0.39 -0.75 4.34 3.95 2qogA1 ARG 107 HB2 -0.08 -0.00 0.07 -0.04 1.90 1.84 2qogA1 ARG 107 HB3 -0.05 0.17 0.27 -0.04 1.80 2.15 2qogA1 ARG 107 HG2 -0.04 -0.08 -0.21 -0.04 1.67 1.30 2qogA1 ARG 107 HG3 -0.07 0.01 0.07 -0.04 1.67 1.64 2qogA1 ARG 107 HD2 -0.07 -0.06 0.05 -0.04 3.22 3.10 2qogA1 ARG 107 HD3 -0.11 0.15 0.16 -0.04 3.22 3.38 2qogA1 ARG 108 H -0.03 0.55 0.02 -0.55 8.46 8.45 2qogA1 ARG 108 HA -0.02 0.02 0.44 -0.75 4.34 4.04 2qogA1 ARG 108 HB2 -0.01 0.11 0.16 -0.04 1.90 2.11 2qogA1 ARG 108 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.72 2qogA1 ARG 108 HG2 -0.02 -0.01 0.06 -0.04 1.67 1.66 2qogA1 ARG 108 HG3 -0.02 0.07 0.02 -0.04 1.67 1.70 2qogA1 ARG 108 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 2qogA1 ARG 108 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2qogA1 SER 109 H -0.01 0.52 -0.40 -0.55 8.46 8.03 2qogA1 SER 109 HA 0.02 0.01 0.58 -0.75 4.49 4.35 2qogA1 SER 109 HB2 0.03 0.19 0.03 -0.04 3.95 4.16 2qogA1 SER 109 HB3 0.04 -0.32 -0.00 -0.04 3.93 3.61 2qogA1 LEU 110 H 0.01 0.63 -0.37 -0.55 8.37 8.08 2qogA1 LEU 110 HA 0.07 -0.05 0.45 -0.75 4.35 4.06 2qogA1 LEU 110 HB2 -0.02 0.21 0.17 -0.04 1.64 1.96 2qogA1 LEU 110 HB3 -0.03 -0.06 0.10 -0.04 1.64 1.61 2qogA1 LEU 110 HG -0.02 0.14 0.19 -0.04 1.64 1.90 2qogA1 LEU 110 HD13 -0.07 -0.01 0.16 -0.04 0.93 0.96 2qogA1 LEU 110 HD23 -0.11 -0.05 0.06 -0.04 0.89 0.75 2qogA1 SER 111 H 0.02 0.25 -0.52 -0.55 8.46 7.66 2qogA1 SER 111 HA 0.01 0.10 0.47 -0.75 4.49 4.32 2qogA1 SER 111 HB2 0.01 -0.03 0.09 -0.04 3.95 3.97 2qogA1 SER 111 HB3 0.00 0.04 0.10 -0.04 3.93 4.03 2qogA1 THR 112 H 0.05 0.37 -0.13 -0.55 8.28 8.01 2qogA1 THR 112 HA 0.01 0.27 0.96 -0.75 4.39 4.88 2qogA1 THR 112 HB -0.01 -0.05 0.17 -0.04 4.32 4.40 2qogA1 THR 112 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 2qogA1 TYR 113 H 0.15 0.24 -0.10 -0.55 8.29 8.03 2qogA1 TYR 113 HA 0.05 -0.15 0.39 -0.75 4.56 4.10 2qogA1 TYR 113 HB2 -0.04 0.04 0.06 -0.04 3.06 3.08 2qogA1 TYR 113 HB3 -0.01 0.13 0.10 -0.04 2.98 3.16 2qogA1 TYR 113 HD2 -0.09 -0.04 -0.31 -0.04 7.15 6.67 2qogA1 TYR 113 HE2 -0.33 0.01 -0.14 -0.04 6.85 6.35 2qogA1 LYS 114 H -0.26 0.10 0.19 -0.55 8.42 7.90 2qogA1 LYS 114 HA 0.00 0.23 0.95 -0.75 4.32 4.74 2qogA1 LYS 114 HB2 -0.74 -0.05 0.17 -0.04 1.87 1.21 2qogA1 LYS 114 HB3 -0.34 -0.13 0.04 -0.04 1.79 1.32 2qogA1 LYS 114 HG2 -0.14 0.05 -0.00 -0.04 1.46 1.32 2qogA1 LYS 114 HG3 -0.23 0.29 -0.15 -0.04 1.46 1.33 2qogA1 LYS 114 HD2 -0.76 -0.05 0.01 -0.04 1.69 0.85 2qogA1 LYS 114 HD3 -0.30 -0.04 0.00 -0.04 1.68 1.30 2qogA1 LYS 114 HE2 -0.11 0.01 0.01 -0.04 2.99 2.86 2qogA1 LYS 114 HE3 -0.15 0.05 0.02 -0.04 2.99 2.87 2qogA1 ASN 115 H 0.14 0.26 0.12 -0.55 8.53 8.51 2qogA1 ASN 115 HA 0.24 0.10 0.42 -0.75 4.76 4.76 2qogA1 ASN 115 HB2 0.11 0.00 0.13 -0.04 2.88 3.08 2qogA1 ASN 115 HB3 0.10 0.04 0.04 -0.04 2.79 2.93 2qogA1 ASN 115 HD21 0.19 0.04 0.01 -0.04 7.03 7.23 2qogA1 ASN 115 HD22 0.13 0.00 0.04 -0.04 7.74 7.87 2qogA1 GLU 116 H -0.03 0.03 -0.41 -0.55 8.60 7.65 2qogA1 GLU 116 HA 0.07 0.15 0.45 -0.75 4.29 4.20 2qogA1 GLU 116 HB2 0.10 0.05 0.12 -0.04 2.09 2.32 2qogA1 GLU 116 HB3 0.04 -0.01 0.07 -0.04 1.99 2.05 2qogA1 GLU 116 HG2 -0.18 -0.04 -0.11 -0.04 2.34 1.97 2qogA1 GLU 116 HG3 0.01 0.04 -0.06 -0.04 2.34 2.29 2qogA1 TYR 117 H -0.12 0.50 -0.43 -0.55 8.29 7.70 2qogA1 TYR 117 HA -0.15 0.21 0.86 -0.75 4.56 4.72 2qogA1 TYR 117 HB2 -1.07 0.17 0.17 -0.04 3.06 2.29 2qogA1 TYR 117 HB3 -1.40 -0.21 0.21 -0.04 2.98 1.53 2qogA1 TYR 117 HD2 -0.25 -0.01 -0.27 -0.04 7.15 6.57 2qogA1 TYR 117 HE2 -0.08 0.00 -0.08 -0.04 6.85 6.65 2qogA1 MET 118 H -0.06 0.34 -0.18 -0.55 8.47 8.03 2qogA1 MET 118 HA -0.20 0.24 0.82 -0.75 4.52 4.63 2qogA1 MET 118 HB2 0.00 0.10 0.16 -0.04 2.15 2.37 2qogA1 MET 118 HB3 -0.51 -0.02 0.03 -0.04 2.03 1.50 2qogA1 MET 118 HG2 -0.04 0.14 0.01 -0.04 2.63 2.70 2qogA1 MET 118 HG3 0.07 -0.10 0.08 -0.04 2.56 2.57 2qogA1 MET 118 HE3 -0.30 0.02 -0.31 -0.04 2.10 1.46 2qogA1 PHE 119 H -0.42 0.71 0.25 -0.55 8.34 8.33 2qogA1 PHE 119 HA 0.07 0.02 0.24 -0.75 4.62 4.19 2qogA1 PHE 119 HB2 -0.02 0.13 -0.05 -0.04 3.15 3.17 2qogA1 PHE 119 HB3 -0.05 -0.05 0.11 -0.04 3.06 3.03 2qogA1 PHE 119 HD2 -0.13 0.05 -0.14 -0.04 7.28 7.02 2qogA1 PHE 119 HE2 -0.51 -0.03 -0.04 -0.04 7.38 6.77 2qogA1 PHE 119 HZ -0.11 -0.07 -0.02 -0.04 7.32 7.08 2qogA1 TYR 120 H 0.08 0.08 -0.50 -0.55 8.29 7.39 2qogA1 TYR 120 HA -0.10 0.08 0.24 -0.75 4.56 4.03 2qogA1 TYR 120 HB2 -0.27 0.08 0.18 -0.04 3.06 3.01 2qogA1 TYR 120 HB3 -0.15 0.20 -0.06 -0.04 2.98 2.94 2qogA1 TYR 120 HD2 -0.25 0.09 -0.13 -0.04 7.15 6.82 2qogA1 TYR 120 HE2 -0.33 0.03 -0.06 -0.04 6.85 6.45 2qogA1 PRO 121 HA -0.11 0.06 0.45 -0.51 4.44 4.33 2qogA1 PRO 121 HB2 -0.20 -0.17 0.07 -0.04 2.28 1.93 2qogA1 PRO 121 HB3 -0.16 0.10 0.16 -0.04 2.02 2.08 2qogA1 PRO 121 HG2 -0.70 -0.10 0.10 -0.04 2.03 1.28 2qogA1 PRO 121 HG3 -0.34 0.06 0.10 -0.04 2.03 1.81 2qogA1 PRO 121 HD2 -0.95 0.05 0.20 -0.04 3.68 2.94 2qogA1 PRO 121 HD3 -0.22 0.21 0.21 -0.04 3.65 3.81 2qogA1 ASP 122 H -0.07 0.16 0.16 -0.55 8.40 8.11 2qogA1 ASP 122 HA -0.05 0.21 0.43 -0.75 4.63 4.47 2qogA1 ASP 122 HB2 -0.02 0.06 0.08 -0.04 2.71 2.79 2qogA1 ASP 122 HB3 -0.01 0.10 0.08 -0.04 2.70 2.83 2qogA1 SER 124 H -0.12 0.04 -0.38 -0.55 8.46 7.46 2qogA1 SER 124 HA -0.05 0.13 0.41 -0.75 4.49 4.22 2qogA1 SER 124 HB2 -0.06 0.04 0.03 -0.04 3.95 3.91 2qogA1 SER 124 HB3 -0.07 -0.01 0.06 -0.04 3.93 3.86 2qogA1 ARG 125 H -0.21 0.27 -0.29 -0.55 8.46 7.67 2qogA1 ARG 125 HA -0.05 0.12 0.54 -0.75 4.34 4.19 2qogA1 ARG 125 HB2 -0.43 0.14 0.01 -0.04 1.90 1.57 2qogA1 ARG 125 HB3 0.02 -0.01 0.11 -0.04 1.80 1.88 2qogA1 ARG 125 HG2 -0.09 0.01 -0.02 -0.04 1.67 1.52 2qogA1 ARG 125 HG3 -0.25 -0.05 -0.02 -0.04 1.67 1.31 2qogA1 ARG 125 HD2 -0.23 0.02 0.02 -0.04 3.22 2.99 2qogA1 ARG 125 HD3 0.02 -0.00 0.02 -0.04 3.22 3.21 2qogA1 CYS 126 H -0.05 0.26 -0.81 -0.55 8.50 7.35 2qogA1 CYS 126 HA 0.03 0.12 0.91 -0.75 4.58 4.89 2qogA1 CYS 126 HB2 -0.02 0.09 0.04 -0.04 2.97 3.04 2qogA1 CYS 126 HB3 -0.05 0.21 0.20 -0.04 2.97 3.29 2qogA1 ARG 127 H -0.01 0.25 -0.37 -0.55 8.46 7.77 2qogA1 ARG 127 HA 0.00 0.17 0.66 -0.75 4.34 4.42 2qogA1 ARG 127 HB2 -0.01 0.05 0.11 -0.04 1.90 2.01 2qogA1 ARG 127 HB3 -0.00 -0.05 0.16 -0.04 1.80 1.86 2qogA1 ARG 127 HG2 -0.01 0.01 -0.05 -0.04 1.67 1.57 2qogA1 ARG 127 HG3 -0.02 0.19 0.06 -0.04 1.67 1.85 2qogA1 ARG 127 HD2 -0.02 -0.01 0.05 -0.04 3.22 3.21 2qogA1 ARG 127 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 2qogA1 GLU 128 H 0.02 0.09 -0.76 -0.55 8.60 7.40 2qogA1 GLU 128 HA 0.01 0.11 0.53 -0.75 4.29 4.20 2qogA1 GLU 128 HB2 0.03 -0.10 -0.11 -0.04 2.09 1.87 2qogA1 GLU 128 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 2qogA1 GLU 128 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 2qogA1 GLU 128 HG3 0.01 -0.07 -0.20 -0.04 2.34 2.04 2qogA1 PRO 129 HA 0.04 0.02 0.45 -0.51 4.44 4.43 2qogA1 PRO 129 HB2 0.02 0.00 0.04 -0.04 2.28 2.30 2qogA1 PRO 129 HB3 0.03 0.03 0.07 -0.04 2.02 2.10 2qogA1 PRO 129 HG2 0.01 0.01 0.06 -0.04 2.03 2.08 2qogA1 PRO 129 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 2qogA1 PRO 129 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 2qogA1 PRO 129 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 2qogA1 SER 130 H 0.07 0.07 0.18 -0.55 8.46 8.24 2qogA1 SER 130 HA 0.14 0.18 0.49 -0.75 4.49 4.55 2qogA1 SER 130 HB2 0.12 -0.02 0.06 -0.04 3.95 4.07 2qogA1 SER 130 HB3 0.24 0.15 0.02 -0.04 3.93 4.30 2qogA1 GLU 131 H 0.11 0.41 0.17 -0.55 8.60 8.73 2qogA1 GLU 131 HA 0.03 0.03 0.52 -0.75 4.29 4.11 2qogA1 GLU 131 HB2 -0.29 0.07 0.14 -0.04 2.09 1.96 2qogA1 GLU 131 HB3 -0.47 -0.02 0.08 -0.04 1.99 1.53 2qogA1 GLU 131 HG2 0.03 -0.11 -0.06 -0.04 2.34 2.15 2qogA1 GLU 131 HG3 -0.08 0.03 0.04 -0.04 2.34 2.29 2qogA1 THR 132 H 0.09 0.11 0.13 -0.55 8.28 8.06 2qogA1 THR 132 HA 0.10 0.06 0.20 -0.75 4.39 4.01 2qogA1 THR 132 HB 0.06 0.02 -0.01 -0.04 4.32 4.35 2qogA1 THR 132 HG23 0.05 0.01 0.05 -0.04 1.22 1.29 2qogA1 CYS 133 H 0.21 -0.02 -0.26 -0.55 8.50 7.88 2qogA1 CYS 133 HA 0.03 0.05 0.08 -0.75 4.58 3.98 2qogA1 CYS 133 HB2 -0.01 0.54 0.70 -0.04 2.97 4.16 2qogA1 CYS 133 HB3 -0.05 -0.06 0.11 -0.04 2.97 2.93