============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 20 1.000 -36.679 -22.898 -14.834 -99.200 -91.000 TRP 32 1.040 -34.505 -14.403 -17.970 -99.200 -91.000 TRP6 32 1.020 -33.473 -15.199 -15.998 -99.200 -91.000 HIS 43 0.900 -48.469 -22.041 -28.264 -99.200 -91.000 PHE 45 1.000 -43.043 -22.163 -19.486 -99.200 -91.000 PHE 50 1.000 -41.771 -39.631 -12.498 -99.200 -91.000 HIS 63 0.900 -49.959 -30.793 -15.928 -99.200 -91.000 PHE 64 1.000 -42.676 -31.543 -8.297 -99.200 -91.000 HIS 71 0.900 -53.801 -27.667 -15.065 -99.200 -91.000 HIS 80 0.900 -51.807 -30.871 -11.042 -99.200 -91.000 HIS 110 0.900 -43.950 -27.282 -3.065 -99.200 -91.000 HIS 120 0.900 -48.727 -29.492 -23.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gqfB1 ALA 1 HA 0.04 0.21 0.28 -0.75 4.34 4.12 3gqfB1 ALA 1 HB3 0.03 -0.03 0.10 -0.04 1.41 1.48 3gqfB1 THR 2 H 0.05 0.17 0.12 -0.55 8.28 8.07 3gqfB1 THR 2 HA 0.04 0.18 0.81 -0.75 4.39 4.66 3gqfB1 THR 2 HB 0.04 -0.08 -0.08 -0.04 4.32 4.16 3gqfB1 THR 2 HG23 0.02 0.03 0.09 -0.04 1.22 1.32 3gqfB1 LYS 3 H 0.05 0.26 0.28 -0.55 8.42 8.46 3gqfB1 LYS 3 HA 0.13 0.27 0.93 -0.75 4.32 4.90 3gqfB1 LYS 3 HB2 0.07 0.03 -0.01 -0.04 1.87 1.92 3gqfB1 LYS 3 HB3 0.10 0.00 0.12 -0.04 1.79 1.96 3gqfB1 LYS 3 HG2 0.16 0.01 0.02 -0.04 1.46 1.62 3gqfB1 LYS 3 HG3 0.09 0.05 -0.39 -0.04 1.46 1.18 3gqfB1 LYS 3 HD2 0.11 -0.00 -0.07 -0.04 1.69 1.68 3gqfB1 LYS 3 HD3 0.08 0.10 -0.08 -0.04 1.68 1.73 3gqfB1 LYS 3 HE2 0.09 -0.06 -0.08 -0.04 2.99 2.91 3gqfB1 LYS 3 HE3 0.19 0.03 -0.03 -0.04 2.99 3.13 3gqfB1 ALA 4 H 0.14 0.65 0.40 -0.55 8.40 9.04 3gqfB1 ALA 4 HA 0.02 0.12 0.88 -0.75 4.34 4.60 3gqfB1 ALA 4 HB3 -0.09 -0.01 -0.06 -0.04 1.41 1.22 3gqfB1 VAL 5 H 0.02 0.66 0.36 -0.55 8.24 8.73 3gqfB1 VAL 5 HA 0.12 0.26 0.90 -0.75 4.13 4.66 3gqfB1 VAL 5 HB -0.01 0.02 -0.18 -0.04 2.12 1.90 3gqfB1 VAL 5 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.75 3gqfB1 VAL 5 HG23 -0.05 -0.00 -0.04 -0.04 0.95 0.81 3gqfB1 CYS 6 H 0.05 0.49 0.30 -0.55 8.50 8.79 3gqfB1 CYS 6 HA 0.03 0.21 0.81 -0.75 4.58 4.87 3gqfB1 CYS 6 HB2 0.16 -0.00 -0.30 -0.04 2.97 2.79 3gqfB1 CYS 6 HB3 0.19 -0.05 -0.05 -0.04 2.97 3.01 3gqfB1 VAL 7 H 0.00 0.22 0.16 -0.55 8.24 8.08 3gqfB1 VAL 7 HA -0.01 0.25 1.10 -0.75 4.13 4.72 3gqfB1 VAL 7 HB -0.01 -0.04 0.19 -0.04 2.12 2.22 3gqfB1 VAL 7 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 3gqfB1 VAL 7 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.89 3gqfB1 LEU 8 H 0.00 0.60 0.16 -0.55 8.37 8.58 3gqfB1 LEU 8 HA 0.01 0.18 0.42 -0.75 4.35 4.20 3gqfB1 LEU 8 HB2 0.02 -0.04 -0.02 -0.04 1.64 1.56 3gqfB1 LEU 8 HB3 0.01 0.00 -0.25 -0.04 1.64 1.36 3gqfB1 LEU 8 HG 0.05 0.02 -0.40 -0.04 1.64 1.26 3gqfB1 LEU 8 HD13 0.03 -0.04 -0.45 -0.04 0.93 0.43 3gqfB1 LEU 8 HD23 0.14 -0.01 -0.32 -0.04 0.89 0.66 3gqfB1 LYS 9 H -0.01 0.67 0.40 -0.55 8.42 8.94 3gqfB1 LYS 9 HA -0.01 0.24 0.83 -0.75 4.32 4.63 3gqfB1 LYS 9 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 3gqfB1 LYS 9 HB3 -0.01 0.05 0.14 -0.04 1.79 1.93 3gqfB1 LYS 9 HG2 -0.01 0.08 0.03 -0.04 1.46 1.52 3gqfB1 LYS 9 HG3 -0.01 -0.05 -0.40 -0.04 1.46 0.96 3gqfB1 LYS 9 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 3gqfB1 LYS 9 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 3gqfB1 LYS 9 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3gqfB1 LYS 9 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.91 3gqfB1 GLY 10 H -0.01 0.35 0.25 -0.55 8.43 8.47 3gqfB1 GLY 10 HA2 -0.02 0.04 0.56 -0.51 4.01 4.08 3gqfB1 GLY 10 HA3 -0.02 0.25 0.54 -0.51 4.01 4.27 3gqfB1 ASP 11 H -0.01 0.15 0.19 -0.55 8.40 8.18 3gqfB1 ASP 11 HA -0.01 0.18 0.73 -0.75 4.63 4.78 3gqfB1 ASP 11 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.77 3gqfB1 ASP 11 HB3 -0.01 0.02 0.18 -0.04 2.70 2.85 3gqfB1 GLY 12 H -0.01 0.05 -0.19 -0.55 8.43 7.74 3gqfB1 GLY 12 HA2 -0.01 0.20 0.85 -0.51 4.01 4.54 3gqfB1 GLY 12 HA3 -0.01 0.00 0.37 -0.51 4.01 3.87 3gqfB1 PRO 13 HA -0.01 0.11 0.42 -0.51 4.44 4.45 3gqfB1 PRO 13 HB2 -0.01 0.01 0.09 -0.04 2.28 2.32 3gqfB1 PRO 13 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.07 3gqfB1 PRO 13 HG2 -0.02 0.24 0.10 -0.04 2.03 2.32 3gqfB1 PRO 13 HG3 -0.00 0.00 0.10 -0.04 2.03 2.08 3gqfB1 PRO 13 HD2 -0.01 0.07 0.21 -0.04 3.68 3.90 3gqfB1 PRO 13 HD3 -0.00 0.10 0.22 -0.04 3.65 3.92 3gqfB1 VAL 14 H -0.02 -0.01 -0.30 -0.55 8.24 7.37 3gqfB1 VAL 14 HA -0.04 0.29 0.41 -0.75 4.13 4.05 3gqfB1 VAL 14 HB -0.04 -0.02 -0.18 -0.04 2.12 1.85 3gqfB1 VAL 14 HG13 -0.05 -0.00 -0.33 -0.04 0.97 0.55 3gqfB1 VAL 14 HG23 -0.06 -0.01 -0.21 -0.04 0.95 0.63 3gqfB1 GLN 15 H -0.03 0.47 0.34 -0.55 8.47 8.71 3gqfB1 GLN 15 HA -0.01 0.21 0.50 -0.75 4.36 4.31 3gqfB1 GLN 15 HB2 -0.01 -0.04 0.09 -0.04 2.15 2.14 3gqfB1 GLN 15 HB3 -0.01 0.06 0.21 -0.04 2.02 2.24 3gqfB1 GLN 15 HG2 -0.01 0.16 -0.28 -0.04 2.40 2.22 3gqfB1 GLN 15 HG3 -0.01 -0.09 0.01 -0.04 2.39 2.26 3gqfB1 GLN 15 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 3gqfB1 GLN 15 HE22 -0.01 0.06 0.03 -0.04 7.69 7.72 3gqfB1 GLY 16 H -0.01 0.58 0.39 -0.55 8.43 8.84 3gqfB1 GLY 16 HA2 -0.02 0.12 0.79 -0.51 4.01 4.39 3gqfB1 GLY 16 HA3 -0.01 0.01 0.47 -0.51 4.01 3.96 3gqfB1 ILE 17 H -0.05 0.58 0.39 -0.55 8.25 8.63 3gqfB1 ILE 17 HA -0.04 0.28 1.05 -0.75 4.18 4.72 3gqfB1 ILE 17 HB -0.06 -0.04 0.18 -0.04 1.89 1.93 3gqfB1 ILE 17 HG12 -0.03 0.02 0.06 -0.04 1.49 1.50 3gqfB1 ILE 17 HG13 -0.03 -0.02 -0.45 -0.04 1.21 0.67 3gqfB1 ILE 17 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.67 3gqfB1 ILE 17 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 3gqfB1 ILE 18 H -0.06 0.65 0.31 -0.55 8.25 8.61 3gqfB1 ILE 18 HA -0.28 0.16 0.90 -0.75 4.18 4.20 3gqfB1 ILE 18 HB 0.01 -0.02 -0.04 -0.04 1.89 1.81 3gqfB1 ILE 18 HG12 0.02 -0.08 -0.47 -0.04 1.49 0.92 3gqfB1 ILE 18 HG13 0.23 0.02 -0.29 -0.04 1.21 1.13 3gqfB1 ILE 18 HG23 -0.42 0.00 -0.31 -0.04 0.93 0.16 3gqfB1 ILE 18 HD13 -0.09 0.02 -0.35 -0.04 0.88 0.42 3gqfB1 ASN 19 H -0.78 0.86 0.44 -0.55 8.53 8.50 3gqfB1 ASN 19 HA -0.31 0.17 1.06 -0.75 4.76 4.92 3gqfB1 ASN 19 HB2 -2.70 0.01 0.11 -0.04 2.88 0.27 3gqfB1 ASN 19 HB3 -0.97 0.03 0.10 -0.04 2.79 1.91 3gqfB1 ASN 19 HD21 -0.40 -0.05 -0.03 -0.04 7.03 6.51 3gqfB1 ASN 19 HD22 -1.22 0.22 0.10 -0.04 7.74 6.79 3gqfB1 PHE 20 H 0.04 0.66 0.35 -0.55 8.34 8.84 3gqfB1 PHE 20 HA 0.08 0.35 0.96 -0.75 4.62 5.26 3gqfB1 PHE 20 HB2 -0.01 -0.14 -0.01 -0.04 3.15 2.95 3gqfB1 PHE 20 HB3 0.05 0.01 -0.15 -0.04 3.06 2.93 3gqfB1 PHE 20 HD2 -0.02 0.02 -0.39 -0.04 7.28 6.86 3gqfB1 PHE 20 HE2 -0.02 0.01 -0.28 -0.04 7.38 7.05 3gqfB1 PHE 20 HZ -0.05 -0.02 -0.24 -0.04 7.32 6.97 3gqfB1 GLU 21 H 0.35 0.61 0.29 -0.55 8.60 9.30 3gqfB1 GLU 21 HA 0.21 0.27 0.88 -0.75 4.29 4.90 3gqfB1 GLU 21 HB2 0.52 -0.01 -0.13 -0.04 2.09 2.43 3gqfB1 GLU 21 HB3 0.28 -0.07 0.08 -0.04 1.99 2.24 3gqfB1 GLU 21 HG2 0.12 -0.04 -0.22 -0.04 2.34 2.16 3gqfB1 GLU 21 HG3 0.16 0.12 -0.01 -0.04 2.34 2.57 3gqfB1 GLN 22 H 0.12 0.75 0.17 -0.55 8.47 8.96 3gqfB1 GLN 22 HA 0.09 0.27 0.90 -0.75 4.36 4.86 3gqfB1 GLN 22 HB2 0.10 -0.06 -0.14 -0.04 2.15 2.01 3gqfB1 GLN 22 HB3 0.07 -0.08 0.09 -0.04 2.02 2.06 3gqfB1 GLN 22 HG2 0.05 0.10 -0.16 -0.04 2.40 2.35 3gqfB1 GLN 22 HG3 0.07 0.28 -0.28 -0.04 2.39 2.43 3gqfB1 GLN 22 HE21 0.05 -0.18 0.08 -0.04 6.97 6.88 3gqfB1 GLN 22 HE22 0.06 0.69 -0.05 -0.04 7.69 8.34 3gqfB1 LYS 23 H 0.05 0.22 0.09 -0.55 8.42 8.23 3gqfB1 LYS 23 HA 0.04 0.08 0.40 -0.75 4.32 4.08 3gqfB1 LYS 23 HB2 0.03 -0.00 0.12 -0.04 1.87 1.97 3gqfB1 LYS 23 HB3 0.02 0.01 0.01 -0.04 1.79 1.78 3gqfB1 LYS 23 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 3gqfB1 LYS 23 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 3gqfB1 LYS 23 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 3gqfB1 LYS 23 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 3gqfB1 LYS 23 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 3gqfB1 LYS 23 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 3gqfB1 GLU 24 H 0.03 0.15 -0.07 -0.55 8.60 8.17 3gqfB1 GLU 24 HA 0.02 0.25 0.65 -0.75 4.29 4.45 3gqfB1 GLU 24 HB2 0.02 -0.02 0.10 -0.04 2.09 2.14 3gqfB1 GLU 24 HB3 0.02 0.08 -0.09 -0.04 1.99 1.95 3gqfB1 GLU 24 HG2 0.02 -0.12 -0.02 -0.04 2.34 2.18 3gqfB1 GLU 24 HG3 0.02 0.14 -0.18 -0.04 2.34 2.27 3gqfB1 SER 25 H 0.02 0.16 0.11 -0.55 8.46 8.20 3gqfB1 SER 25 HA 0.02 -0.03 0.36 -0.75 4.49 4.09 3gqfB1 SER 25 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 3gqfB1 SER 25 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 3gqfB1 ASN 26 H 0.02 0.03 0.15 -0.55 8.53 8.19 3gqfB1 ASN 26 HA 0.02 0.05 0.34 -0.75 4.76 4.42 3gqfB1 ASN 26 HB2 -0.00 -0.06 -0.32 -0.04 2.88 2.46 3gqfB1 ASN 26 HB3 -0.00 0.05 0.16 -0.04 2.79 2.95 3gqfB1 ASN 26 HD21 -0.04 -0.07 0.01 -0.04 7.03 6.89 3gqfB1 ASN 26 HD22 -0.01 -0.06 -0.06 -0.04 7.74 7.56 3gqfB1 GLY 27 H 0.03 0.39 -0.59 -0.55 8.43 7.71 3gqfB1 GLY 27 HA2 0.02 0.08 0.59 -0.51 4.01 4.19 3gqfB1 GLY 27 HA3 0.03 -0.07 0.28 -0.51 4.01 3.74 3gqfB1 PRO 28 HA 0.06 0.18 0.50 -0.51 4.44 4.67 3gqfB1 PRO 28 HB2 0.05 -0.00 -0.17 -0.04 2.28 2.11 3gqfB1 PRO 28 HB3 0.04 -0.01 -0.06 -0.04 2.02 1.95 3gqfB1 PRO 28 HG2 0.03 -0.03 0.07 -0.04 2.03 2.06 3gqfB1 PRO 28 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 3gqfB1 PRO 28 HD2 0.03 0.03 0.22 -0.04 3.68 3.91 3gqfB1 PRO 28 HD3 0.03 0.15 0.14 -0.04 3.65 3.92 3gqfB1 VAL 29 H 0.10 0.86 0.36 -0.55 8.24 9.00 3gqfB1 VAL 29 HA 0.13 0.23 0.94 -0.75 4.13 4.68 3gqfB1 VAL 29 HB 0.17 -0.01 0.04 -0.04 2.12 2.28 3gqfB1 VAL 29 HG13 0.28 -0.02 -0.34 -0.04 0.97 0.86 3gqfB1 VAL 29 HG23 0.11 0.02 -0.24 -0.04 0.95 0.81 3gqfB1 LYS 30 H 0.16 0.67 0.31 -0.55 8.42 9.00 3gqfB1 LYS 30 HA 0.13 0.17 0.96 -0.75 4.32 4.83 3gqfB1 LYS 30 HB2 0.04 -0.03 0.09 -0.04 1.87 1.93 3gqfB1 LYS 30 HB3 0.13 0.01 0.21 -0.04 1.79 2.09 3gqfB1 LYS 30 HG2 0.19 -0.05 -0.22 -0.04 1.46 1.34 3gqfB1 LYS 30 HG3 0.11 0.09 -0.08 -0.04 1.46 1.53 3gqfB1 LYS 30 HD2 -0.15 -0.00 -0.04 -0.04 1.69 1.46 3gqfB1 LYS 30 HD3 -0.25 -0.02 -0.03 -0.04 1.68 1.34 3gqfB1 LYS 30 HE2 -0.62 0.02 -0.10 -0.04 2.99 2.24 3gqfB1 LYS 30 HE3 -0.45 -0.01 -0.05 -0.04 2.99 2.43 3gqfB1 VAL 31 H 0.15 0.77 0.34 -0.55 8.24 8.95 3gqfB1 VAL 31 HA -0.06 0.40 1.10 -0.75 4.13 4.82 3gqfB1 VAL 31 HB -0.53 0.02 -0.04 -0.04 2.12 1.52 3gqfB1 VAL 31 HG13 0.16 -0.01 -0.20 -0.04 0.97 0.89 3gqfB1 VAL 31 HG23 -0.05 -0.03 -0.23 -0.04 0.95 0.60 3gqfB1 TRP 32 H -0.27 0.66 0.31 -0.55 7.97 8.13 3gqfB1 TRP 32 HA -0.10 0.23 0.62 -0.75 4.62 4.62 3gqfB1 TRP 32 HB2 -0.05 0.15 0.23 -0.04 3.23 3.51 3gqfB1 TRP 32 HB3 -0.05 -0.06 -0.30 -0.04 3.23 2.77 3gqfB1 TRP 32 HD1 -0.04 0.03 -0.09 -0.04 7.22 7.08 3gqfB1 TRP 32 HE1 -0.02 -0.02 -0.07 -0.04 10.20 10.05 3gqfB1 TRP 32 HE3 -0.05 -0.03 -0.38 -0.04 7.59 7.08 3gqfB1 TRP 32 HZ2 -0.00 -0.01 -0.06 -0.04 7.44 7.32 3gqfB1 TRP 32 HZ3 0.01 0.03 -0.25 -0.04 7.13 6.88 3gqfB1 TRP 32 HH2 0.02 0.01 -0.12 -0.04 7.19 7.06 3gqfB1 GLY 33 H 0.06 0.63 0.37 -0.55 8.43 8.95 3gqfB1 GLY 33 HA2 -0.17 0.01 0.42 -0.51 4.01 3.76 3gqfB1 GLY 33 HA3 -0.25 0.22 0.89 -0.51 4.01 4.37 3gqfB1 SER 34 H -0.09 0.56 0.34 -0.55 8.46 8.72 3gqfB1 SER 34 HA -0.04 0.30 1.09 -0.75 4.49 5.08 3gqfB1 SER 34 HB2 -0.01 0.00 -0.22 -0.04 3.95 3.68 3gqfB1 SER 34 HB3 -0.03 -0.04 0.11 -0.04 3.93 3.93 3gqfB1 ILE 35 H -0.05 0.59 0.36 -0.55 8.25 8.60 3gqfB1 ILE 35 HA -0.03 0.21 0.91 -0.75 4.18 4.52 3gqfB1 ILE 35 HB -0.07 -0.07 0.05 -0.04 1.89 1.76 3gqfB1 ILE 35 HG12 0.00 0.00 -0.24 -0.04 1.49 1.22 3gqfB1 ILE 35 HG13 -0.07 -0.10 -0.38 -0.04 1.21 0.61 3gqfB1 ILE 35 HG23 -0.03 0.03 -0.24 -0.04 0.93 0.64 3gqfB1 ILE 35 HD13 -0.02 0.00 -0.20 -0.04 0.88 0.62 3gqfB1 LYS 36 H -0.03 0.75 0.38 -0.55 8.42 8.96 3gqfB1 LYS 36 HA -0.03 0.24 1.04 -0.75 4.32 4.82 3gqfB1 LYS 36 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.90 3gqfB1 LYS 36 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.65 3gqfB1 LYS 36 HG2 -0.02 0.15 0.14 -0.04 1.46 1.69 3gqfB1 LYS 36 HG3 -0.02 0.07 -0.13 -0.04 1.46 1.34 3gqfB1 LYS 36 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 3gqfB1 LYS 36 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 3gqfB1 LYS 36 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.89 3gqfB1 LYS 36 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.95 3gqfB1 GLY 37 H -0.02 0.21 0.17 -0.55 8.43 8.25 3gqfB1 GLY 37 HA2 -0.02 -0.00 0.27 -0.51 4.01 3.75 3gqfB1 GLY 37 HA3 -0.03 0.20 0.32 -0.51 4.01 3.99 3gqfB1 LEU 38 H -0.04 0.40 -0.05 -0.55 8.37 8.13 3gqfB1 LEU 38 HA -0.13 0.06 0.49 -0.75 4.35 4.01 3gqfB1 LEU 38 HB2 -0.09 0.12 -0.12 -0.04 1.64 1.51 3gqfB1 LEU 38 HB3 -0.09 0.19 -0.28 -0.04 1.64 1.42 3gqfB1 LEU 38 HG -0.92 0.10 -0.18 -0.04 1.64 0.60 3gqfB1 LEU 38 HD13 -0.28 -0.01 -0.25 -0.04 0.93 0.35 3gqfB1 LEU 38 HD23 -0.12 -0.03 -0.25 -0.04 0.89 0.46 3gqfB1 THR 39 H 0.07 0.11 0.08 -0.55 8.28 8.00 3gqfB1 THR 39 HA 0.06 0.05 0.66 -0.75 4.39 4.40 3gqfB1 THR 39 HB 0.08 0.03 0.04 -0.04 4.32 4.43 3gqfB1 THR 39 HG23 0.06 -0.01 0.05 -0.04 1.22 1.27 3gqfB1 GLU 40 H 0.05 0.05 0.09 -0.55 8.60 8.25 3gqfB1 GLU 40 HA 0.06 0.16 0.25 -0.75 4.29 4.01 3gqfB1 GLU 40 HB2 0.03 0.04 0.06 -0.04 2.09 2.18 3gqfB1 GLU 40 HB3 0.02 -0.06 0.08 -0.04 1.99 1.99 3gqfB1 GLU 40 HG2 0.01 0.02 -0.25 -0.04 2.34 2.09 3gqfB1 GLU 40 HG3 0.02 -0.01 -0.22 -0.04 2.34 2.08 3gqfB1 GLY 41 H 0.04 0.62 0.30 -0.55 8.43 8.84 3gqfB1 GLY 41 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.76 3gqfB1 GLY 41 HA3 -0.05 0.15 0.87 -0.51 4.01 4.48 3gqfB1 LEU 42 H -0.11 0.10 0.16 -0.55 8.37 7.96 3gqfB1 LEU 42 HA -0.03 0.24 0.46 -0.75 4.35 4.28 3gqfB1 LEU 42 HB2 -0.07 -0.04 0.16 -0.04 1.64 1.65 3gqfB1 LEU 42 HB3 -0.06 -0.07 -0.09 -0.04 1.64 1.38 3gqfB1 LEU 42 HG -0.00 -0.01 -0.06 -0.04 1.64 1.53 3gqfB1 LEU 42 HD13 -0.00 0.02 -0.14 -0.04 0.93 0.76 3gqfB1 LEU 42 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 3gqfB1 HIS 43 H 0.08 0.60 0.32 -0.55 8.41 8.86 3gqfB1 HIS 43 HA 0.07 0.21 0.48 -0.75 4.63 4.62 3gqfB1 HIS 43 HB2 0.04 -0.13 0.01 -0.04 3.26 3.13 3gqfB1 HIS 43 HB3 0.09 0.14 0.00 -0.04 3.20 3.39 3gqfB1 HIS 43 HD2 0.01 -0.04 -0.27 -0.04 6.97 6.63 3gqfB1 HIS 43 HE1 0.03 -0.07 0.04 -0.04 7.75 7.71 3gqfB1 GLY 44 H 0.15 0.75 0.19 -0.55 8.43 8.98 3gqfB1 GLY 44 HA2 0.13 0.07 0.58 -0.51 4.01 4.28 3gqfB1 GLY 44 HA3 0.07 0.00 0.32 -0.51 4.01 3.90 3gqfB1 PHE 45 H 0.19 0.44 0.22 -0.55 8.34 8.64 3gqfB1 PHE 45 HA 0.09 0.28 0.93 -0.75 4.62 5.17 3gqfB1 PHE 45 HB2 0.07 0.01 -0.30 -0.04 3.15 2.89 3gqfB1 PHE 45 HB3 0.05 0.05 -0.25 -0.04 3.06 2.87 3gqfB1 PHE 45 HD2 0.04 0.07 -0.15 -0.04 7.28 7.20 3gqfB1 PHE 45 HE2 0.00 -0.03 -0.23 -0.04 7.38 7.09 3gqfB1 PHE 45 HZ -0.06 -0.04 -0.25 -0.04 7.32 6.93 3gqfB1 ARG 46 H -0.22 0.52 0.31 -0.55 8.46 8.52 3gqfB1 ARG 46 HA -0.16 0.17 0.92 -0.75 4.34 4.51 3gqfB1 ARG 46 HB2 -0.24 0.09 0.00 -0.04 1.90 1.72 3gqfB1 ARG 46 HB3 -0.13 -0.07 -0.22 -0.04 1.80 1.34 3gqfB1 ARG 46 HG2 -0.17 0.01 -0.32 -0.04 1.67 1.15 3gqfB1 ARG 46 HG3 -0.86 -0.02 -0.18 -0.04 1.67 0.57 3gqfB1 ARG 46 HD2 0.10 0.05 -0.24 -0.04 3.22 3.09 3gqfB1 ARG 46 HD3 0.11 -0.00 -0.21 -0.04 3.22 3.07 3gqfB1 VAL 47 H -0.08 0.60 0.37 -0.55 8.24 8.57 3gqfB1 VAL 47 HA -0.10 0.34 1.08 -0.75 4.13 4.68 3gqfB1 VAL 47 HB 0.04 -0.13 0.19 -0.04 2.12 2.18 3gqfB1 VAL 47 HG13 -0.12 0.02 -0.14 -0.04 0.97 0.69 3gqfB1 VAL 47 HG23 -0.04 0.00 -0.08 -0.04 0.95 0.79 3gqfB1 GLN 48 H -0.06 0.69 0.29 -0.55 8.47 8.85 3gqfB1 GLN 48 HA 0.02 0.02 0.84 -0.75 4.36 4.48 3gqfB1 GLN 48 HB2 -0.01 -0.03 0.04 -0.04 2.15 2.11 3gqfB1 GLN 48 HB3 0.01 0.19 -0.20 -0.04 2.02 1.98 3gqfB1 GLN 48 HG2 0.12 0.02 -0.27 -0.04 2.40 2.22 3gqfB1 GLN 48 HG3 0.02 -0.08 -0.23 -0.04 2.39 2.06 3gqfB1 GLN 48 HE21 0.06 0.03 -0.05 -0.04 6.97 6.97 3gqfB1 GLN 48 HE22 0.10 0.34 -0.11 -0.04 7.69 7.98 3gqfB1 GLU 49 H -0.12 0.67 0.11 -0.55 8.60 8.71 3gqfB1 GLU 49 HA -0.28 -0.03 0.20 -0.75 4.29 3.42 3gqfB1 GLU 49 HB2 -0.24 -0.01 -0.02 -0.04 2.09 1.78 3gqfB1 GLU 49 HB3 -0.87 0.04 0.12 -0.04 1.99 1.24 3gqfB1 GLU 49 HG2 -1.21 0.02 -0.21 -0.04 2.34 0.90 3gqfB1 GLU 49 HG3 -0.24 -0.04 0.03 -0.04 2.34 2.05 3gqfB1 PHE 50 H -0.13 0.63 0.10 -0.55 8.34 8.38 3gqfB1 PHE 50 HA -0.08 0.20 0.90 -0.75 4.62 4.89 3gqfB1 PHE 50 HB2 -0.02 0.05 0.10 -0.04 3.15 3.23 3gqfB1 PHE 50 HB3 -0.03 -0.05 0.04 -0.04 3.06 2.97 3gqfB1 PHE 50 HD2 -0.02 0.05 -0.15 -0.04 7.28 7.12 3gqfB1 PHE 50 HE2 0.00 -0.02 -0.03 -0.04 7.38 7.29 3gqfB1 PHE 50 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 3gqfB1 GLY 51 H 0.07 0.28 0.19 -0.55 8.43 8.42 3gqfB1 GLY 51 HA2 -0.01 0.07 0.44 -0.51 4.01 4.00 3gqfB1 GLY 51 HA3 -0.02 0.27 0.32 -0.51 4.01 4.07 3gqfB1 ASP 52 H 0.08 0.37 -0.79 -0.55 8.40 7.51 3gqfB1 ASP 52 HA 0.00 0.10 0.70 -0.75 4.63 4.68 3gqfB1 ASP 52 HB2 0.00 0.00 -0.09 -0.04 2.71 2.58 3gqfB1 ASP 52 HB3 0.05 0.24 -0.04 -0.04 2.70 2.91 3gqfB1 ASN 53 H -0.00 0.24 -0.02 -0.55 8.53 8.19 3gqfB1 ASN 53 HA 0.00 0.39 0.82 -0.75 4.76 5.21 3gqfB1 ASN 53 HB2 -0.01 0.01 0.01 -0.04 2.88 2.86 3gqfB1 ASN 53 HB3 -0.01 -0.03 0.09 -0.04 2.79 2.81 3gqfB1 ASN 53 HD21 -0.01 -0.11 -0.23 -0.04 7.03 6.64 3gqfB1 ASN 53 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 3gqfB1 THR 54 H -0.01 0.11 -0.31 -0.55 8.28 7.52 3gqfB1 THR 54 HA -0.01 0.11 0.31 -0.75 4.39 4.04 3gqfB1 THR 54 HB -0.02 0.04 0.02 -0.04 4.32 4.32 3gqfB1 THR 54 HG23 -0.02 0.00 0.01 -0.04 1.22 1.17 3gqfB1 ALA 55 H -0.00 0.08 -0.30 -0.55 8.40 7.63 3gqfB1 ALA 55 HA -0.01 0.25 0.82 -0.75 4.34 4.66 3gqfB1 ALA 55 HB3 -0.00 0.00 0.02 -0.04 1.41 1.38 3gqfB1 GLY 56 H -0.01 0.39 -0.40 -0.55 8.43 7.87 3gqfB1 GLY 56 HA2 -0.01 0.15 0.25 -0.51 4.01 3.89 3gqfB1 GLY 56 HA3 -0.01 0.02 0.56 -0.51 4.01 4.07 3gqfB1 CYS 57 H -0.01 0.17 0.14 -0.55 8.50 8.25 3gqfB1 CYS 57 HA -0.01 0.18 0.45 -0.75 4.58 4.45 3gqfB1 CYS 57 HB2 -0.03 0.01 0.02 -0.04 2.97 2.92 3gqfB1 CYS 57 HB3 -0.03 0.03 0.02 -0.04 2.97 2.94 3gqfB1 THR 58 H 0.00 0.22 -0.25 -0.55 8.28 7.71 3gqfB1 THR 58 HA 0.02 0.09 0.35 -0.75 4.39 4.09 3gqfB1 THR 58 HB 0.02 -0.01 0.04 -0.04 4.32 4.33 3gqfB1 THR 58 HG23 0.01 -0.02 0.04 -0.04 1.22 1.20 3gqfB1 SER 59 H 0.02 0.21 -0.50 -0.55 8.46 7.63 3gqfB1 SER 59 HA 0.03 0.16 0.57 -0.75 4.49 4.49 3gqfB1 SER 59 HB2 -0.00 0.01 0.01 -0.04 3.95 3.92 3gqfB1 SER 59 HB3 -0.00 0.00 -0.04 -0.04 3.93 3.85 3gqfB1 ALA 60 H 0.05 0.24 -0.37 -0.55 8.40 7.78 3gqfB1 ALA 60 HA 0.14 0.01 0.51 -0.75 4.34 4.24 3gqfB1 ALA 60 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 3gqfB1 GLY 61 H 0.11 0.12 -0.30 -0.55 8.43 7.81 3gqfB1 GLY 61 HA2 0.15 0.00 0.23 -0.51 4.01 3.88 3gqfB1 GLY 61 HA3 0.27 0.09 0.38 -0.51 4.01 4.24 3gqfB1 PRO 62 HA 0.01 0.05 0.47 -0.51 4.44 4.45 3gqfB1 PRO 62 HB2 -0.11 0.16 0.09 -0.04 2.28 2.38 3gqfB1 PRO 62 HB3 -0.04 -0.01 0.12 -0.04 2.02 2.05 3gqfB1 PRO 62 HG2 -0.09 0.04 0.01 -0.04 2.03 1.94 3gqfB1 PRO 62 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 3gqfB1 PRO 62 HD2 0.04 0.11 0.23 -0.04 3.68 4.01 3gqfB1 PRO 62 HD3 0.10 0.10 0.17 -0.04 3.65 3.98 3gqfB1 HIS 63 H -0.01 0.08 0.14 -0.55 8.41 8.07 3gqfB1 HIS 63 HA -0.01 0.14 0.61 -0.75 4.63 4.61 3gqfB1 HIS 63 HB2 -0.38 -0.01 0.05 -0.04 3.26 2.88 3gqfB1 HIS 63 HB3 0.04 0.01 -0.03 -0.04 3.20 3.19 3gqfB1 HIS 63 HD2 0.03 0.00 -0.06 -0.04 6.97 6.90 3gqfB1 HIS 63 HE1 -0.15 0.15 0.08 -0.04 7.75 7.78 3gqfB1 PHE 64 H 0.13 0.67 0.29 -0.55 8.34 8.87 3gqfB1 PHE 64 HA -0.17 0.02 0.41 -0.75 4.62 4.13 3gqfB1 PHE 64 HB2 -0.13 0.12 -0.30 -0.04 3.15 2.79 3gqfB1 PHE 64 HB3 -0.10 -0.09 0.07 -0.04 3.06 2.90 3gqfB1 PHE 64 HD2 -0.14 -0.06 -0.08 -0.04 7.28 6.96 3gqfB1 PHE 64 HE2 -0.09 0.03 -0.16 -0.04 7.38 7.13 3gqfB1 PHE 64 HZ -0.04 0.18 0.01 -0.04 7.32 7.43 3gqfB1 ASN 65 H -0.14 0.18 0.13 -0.55 8.53 8.14 3gqfB1 ASN 65 HA -0.29 -0.04 0.90 -0.75 4.76 4.57 3gqfB1 ASN 65 HB2 -0.44 0.11 -0.25 -0.04 2.88 2.26 3gqfB1 ASN 65 HB3 -0.20 0.07 0.18 -0.04 2.79 2.80 3gqfB1 ASN 65 HD21 0.08 0.27 0.06 -0.04 7.03 7.40 3gqfB1 ASN 65 HD22 -0.12 0.02 0.06 -0.04 7.74 7.66 3gqfB1 PRO 66 HA -0.09 0.12 0.40 -0.51 4.44 4.36 3gqfB1 PRO 66 HB2 -0.06 0.05 0.02 -0.04 2.28 2.25 3gqfB1 PRO 66 HB3 -0.08 0.08 0.11 -0.04 2.02 2.09 3gqfB1 PRO 66 HG2 -0.46 0.02 0.01 -0.04 2.03 1.56 3gqfB1 PRO 66 HG3 -0.77 0.17 0.02 -0.04 2.03 1.41 3gqfB1 PRO 66 HD2 -0.79 0.01 0.09 -0.04 3.68 2.95 3gqfB1 PRO 66 HD3 -1.91 0.11 -0.10 -0.04 3.65 1.71 3gqfB1 LEU 67 H -0.17 0.02 -0.26 -0.55 8.37 7.41 3gqfB1 LEU 67 HA -0.02 0.22 0.76 -0.75 4.35 4.55 3gqfB1 LEU 67 HB2 -0.05 -0.01 0.01 -0.04 1.64 1.55 3gqfB1 LEU 67 HB3 -0.00 0.04 0.10 -0.04 1.64 1.74 3gqfB1 LEU 67 HG -0.02 -0.09 -0.10 -0.04 1.64 1.39 3gqfB1 LEU 67 HD13 0.13 0.01 -0.01 -0.04 0.93 1.01 3gqfB1 LEU 67 HD23 0.06 0.03 -0.09 -0.04 0.89 0.86 3gqfB1 SER 68 H -0.06 0.26 -0.29 -0.55 8.46 7.83 3gqfB1 SER 68 HA -0.01 0.06 0.34 -0.75 4.49 4.13 3gqfB1 SER 68 HB2 -0.00 0.11 0.03 -0.04 3.95 4.05 3gqfB1 SER 68 HB3 0.00 -0.04 0.13 -0.04 3.93 3.98 3gqfB1 ARG 69 H 0.06 -0.06 -0.10 -0.55 8.46 7.81 3gqfB1 ARG 69 HA 0.01 0.18 0.75 -0.75 4.34 4.53 3gqfB1 ARG 69 HB2 0.01 0.15 -0.18 -0.04 1.90 1.83 3gqfB1 ARG 69 HB3 -0.02 -0.11 0.09 -0.04 1.80 1.71 3gqfB1 ARG 69 HG2 -0.01 -0.22 -0.21 -0.04 1.67 1.19 3gqfB1 ARG 69 HG3 -0.02 0.09 0.02 -0.04 1.67 1.72 3gqfB1 ARG 69 HD2 0.00 0.21 -0.46 -0.04 3.22 2.93 3gqfB1 ARG 69 HD3 -0.00 -0.02 -0.08 -0.04 3.22 3.07 3gqfB1 LYS 70 H -0.03 0.10 0.02 -0.55 8.42 7.94 3gqfB1 LYS 70 HA 0.02 0.14 0.73 -0.75 4.32 4.46 3gqfB1 LYS 70 HB2 -0.05 -0.02 -0.02 -0.04 1.87 1.74 3gqfB1 LYS 70 HB3 -0.03 0.12 0.08 -0.04 1.79 1.92 3gqfB1 LYS 70 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 3gqfB1 LYS 70 HG3 0.00 -0.03 -0.10 -0.04 1.46 1.29 3gqfB1 LYS 70 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 3gqfB1 LYS 70 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.61 3gqfB1 LYS 70 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 3gqfB1 LYS 70 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.90 3gqfB1 HIS 71 H -0.09 0.30 0.17 -0.55 8.41 8.25 3gqfB1 HIS 71 HA -0.81 -0.12 0.46 -0.75 4.63 3.41 3gqfB1 HIS 71 HB2 -0.09 0.20 -0.10 -0.04 3.26 3.23 3gqfB1 HIS 71 HB3 -0.10 0.19 -0.15 -0.04 3.20 3.10 3gqfB1 HIS 71 HD2 -0.02 -0.06 -0.42 -0.04 6.97 6.42 3gqfB1 HIS 71 HE1 0.13 -0.02 -0.07 -0.04 7.75 7.75 3gqfB1 GLY 72 H -0.68 0.12 0.24 -0.55 8.43 7.56 3gqfB1 GLY 72 HA2 -0.21 0.18 0.33 -0.51 4.01 3.79 3gqfB1 GLY 72 HA3 -0.20 0.38 0.50 -0.51 4.01 4.17 3gqfB1 GLY 73 H -0.10 0.16 0.18 -0.55 8.43 8.11 3gqfB1 GLY 73 HA2 -0.08 0.09 0.70 -0.51 4.01 4.21 3gqfB1 GLY 73 HA3 -0.05 -0.01 0.36 -0.51 4.01 3.80 3gqfB1 PRO 74 HA -0.01 0.24 0.48 -0.51 4.44 4.64 3gqfB1 PRO 74 HB2 0.03 0.02 0.02 -0.04 2.28 2.31 3gqfB1 PRO 74 HB3 0.04 0.18 0.17 -0.04 2.02 2.36 3gqfB1 PRO 74 HG2 0.02 -0.02 0.06 -0.04 2.03 2.06 3gqfB1 PRO 74 HG3 0.05 0.15 -0.17 -0.04 2.03 2.02 3gqfB1 PRO 74 HD2 0.00 0.01 0.23 -0.04 3.68 3.88 3gqfB1 PRO 74 HD3 0.01 0.06 0.07 -0.04 3.65 3.75 3gqfB1 LYS 75 H -0.01 -0.00 -0.27 -0.55 8.42 7.58 3gqfB1 LYS 75 HA 0.00 0.18 0.56 -0.75 4.32 4.31 3gqfB1 LYS 75 HB2 -0.00 -0.06 0.01 -0.04 1.87 1.78 3gqfB1 LYS 75 HB3 -0.00 0.00 0.08 -0.04 1.79 1.83 3gqfB1 LYS 75 HG2 0.01 0.03 0.02 -0.04 1.46 1.47 3gqfB1 LYS 75 HG3 0.01 -0.00 -0.08 -0.04 1.46 1.34 3gqfB1 LYS 75 HD2 0.01 -0.03 0.01 -0.04 1.69 1.65 3gqfB1 LYS 75 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3gqfB1 LYS 75 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 3gqfB1 LYS 75 HE3 0.01 0.00 0.02 -0.04 2.99 2.97 3gqfB1 ASP 76 H -0.03 0.28 -0.50 -0.55 8.40 7.60 3gqfB1 ASP 76 HA -0.02 0.03 0.67 -0.75 4.63 4.55 3gqfB1 ASP 76 HB2 -0.07 0.27 -0.05 -0.04 2.71 2.82 3gqfB1 ASP 76 HB3 -0.05 -0.07 0.01 -0.04 2.70 2.54 3gqfB1 GLU 77 H -0.02 0.08 0.12 -0.55 8.60 8.23 3gqfB1 GLU 77 HA -0.01 0.13 0.50 -0.75 4.29 4.15 3gqfB1 GLU 77 HB2 -0.01 0.03 0.10 -0.04 2.09 2.16 3gqfB1 GLU 77 HB3 -0.01 -0.07 0.15 -0.04 1.99 2.01 3gqfB1 GLU 77 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 3gqfB1 GLU 77 HG3 -0.01 0.03 -0.29 -0.04 2.34 2.02 3gqfB1 GLU 78 H -0.04 0.00 -0.08 -0.55 8.60 7.95 3gqfB1 GLU 78 HA -0.04 0.16 0.84 -0.75 4.29 4.49 3gqfB1 GLU 78 HB2 -0.04 -0.08 0.11 -0.04 2.09 2.04 3gqfB1 GLU 78 HB3 -0.06 0.05 0.01 -0.04 1.99 1.95 3gqfB1 GLU 78 HG2 -0.03 0.07 -0.01 -0.04 2.34 2.33 3gqfB1 GLU 78 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.25 3gqfB1 ARG 79 H -0.07 0.35 0.14 -0.55 8.46 8.33 3gqfB1 ARG 79 HA -0.24 0.02 0.51 -0.75 4.34 3.88 3gqfB1 ARG 79 HB2 -0.12 -0.02 -0.04 -0.04 1.90 1.68 3gqfB1 ARG 79 HB3 -0.12 0.10 -0.35 -0.04 1.80 1.39 3gqfB1 ARG 79 HG2 -0.05 0.10 -0.32 -0.04 1.67 1.36 3gqfB1 ARG 79 HG3 -0.05 -0.11 -0.34 -0.04 1.67 1.14 3gqfB1 ARG 79 HD2 -0.04 0.04 -0.05 -0.04 3.22 3.12 3gqfB1 ARG 79 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 3gqfB1 HIS 80 H -0.25 -0.01 0.09 -0.55 8.41 7.69 3gqfB1 HIS 80 HA -0.09 0.03 0.66 -0.75 4.63 4.47 3gqfB1 HIS 80 HB2 0.07 -0.10 -0.03 -0.04 3.26 3.16 3gqfB1 HIS 80 HB3 -0.01 0.20 -0.08 -0.04 3.20 3.27 3gqfB1 HIS 80 HD2 0.56 -0.06 -0.02 -0.04 6.97 7.40 3gqfB1 HIS 80 HE1 -0.00 0.09 -0.01 -0.04 7.75 7.79 3gqfB1 VAL 81 H -0.19 0.07 0.19 -0.55 8.24 7.75 3gqfB1 VAL 81 HA -0.13 0.10 0.39 -0.75 4.13 3.73 3gqfB1 VAL 81 HB -0.75 0.01 0.02 -0.04 2.12 1.36 3gqfB1 VAL 81 HG13 -0.18 0.01 -0.23 -0.04 0.97 0.54 3gqfB1 VAL 81 HG23 -0.78 -0.01 0.01 -0.04 0.95 0.13 3gqfB1 GLY 82 H -0.02 0.60 -0.03 -0.55 8.43 8.43 3gqfB1 GLY 82 HA2 0.08 0.04 0.40 -0.51 4.01 4.02 3gqfB1 GLY 82 HA3 0.07 0.16 0.44 -0.51 4.01 4.17 3gqfB1 ASP 83 H 0.04 0.45 -0.67 -0.55 8.40 7.67 3gqfB1 ASP 83 HA 0.02 -0.04 0.35 -0.75 4.63 4.21 3gqfB1 ASP 83 HB2 -0.05 0.22 0.12 -0.04 2.71 2.96 3gqfB1 ASP 83 HB3 -0.10 0.05 0.06 -0.04 2.70 2.67 3gqfB1 LEU 84 H 0.02 0.31 0.51 -0.55 8.37 8.66 3gqfB1 LEU 84 HA 0.08 0.18 0.99 -0.75 4.35 4.85 3gqfB1 LEU 84 HB2 0.05 0.11 -0.05 -0.04 1.64 1.71 3gqfB1 LEU 84 HB3 0.27 -0.08 0.09 -0.04 1.64 1.88 3gqfB1 LEU 84 HG 0.03 0.07 -0.29 -0.04 1.64 1.41 3gqfB1 LEU 84 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.74 3gqfB1 LEU 84 HD23 0.11 0.02 -0.11 -0.04 0.89 0.86 3gqfB1 GLY 85 H 0.07 0.01 -0.05 -0.55 8.43 7.91 3gqfB1 GLY 85 HA2 0.06 -0.06 0.37 -0.51 4.01 3.88 3gqfB1 GLY 85 HA3 0.07 0.05 0.52 -0.51 4.01 4.14 3gqfB1 ASN 86 H 0.07 0.19 0.29 -0.55 8.53 8.53 3gqfB1 ASN 86 HA 0.13 0.27 0.94 -0.75 4.76 5.35 3gqfB1 ASN 86 HB2 0.03 -0.03 0.04 -0.04 2.88 2.88 3gqfB1 ASN 86 HB3 0.03 0.06 -0.05 -0.04 2.79 2.79 3gqfB1 ASN 86 HD21 0.03 0.37 0.00 -0.04 7.03 7.39 3gqfB1 ASN 86 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 3gqfB1 VAL 87 H 0.05 0.62 0.28 -0.55 8.24 8.64 3gqfB1 VAL 87 HA -0.09 0.18 0.73 -0.75 4.13 4.20 3gqfB1 VAL 87 HB -0.20 -0.07 -0.03 -0.04 2.12 1.79 3gqfB1 VAL 87 HG13 -0.75 0.01 -0.17 -0.04 0.97 0.03 3gqfB1 VAL 87 HG23 -0.05 0.04 -0.14 -0.04 0.95 0.76 3gqfB1 THR 88 H -0.04 0.20 0.05 -0.55 8.28 7.94 3gqfB1 THR 88 HA 0.04 0.31 0.85 -0.75 4.39 4.83 3gqfB1 THR 88 HB -0.01 -0.02 0.07 -0.04 4.32 4.33 3gqfB1 THR 88 HG23 0.01 -0.01 -0.24 -0.04 1.22 0.93 3gqfB1 ALA 89 H 0.11 0.90 0.23 -0.55 8.40 9.10 3gqfB1 ALA 89 HA 0.02 0.07 0.32 -0.75 4.34 4.00 3gqfB1 ALA 89 HB3 0.09 0.03 -0.23 -0.04 1.41 1.26 3gqfB1 ASP 90 H 0.01 0.59 0.19 -0.55 8.40 8.64 3gqfB1 ASP 90 HA 0.01 0.13 0.57 -0.75 4.63 4.59 3gqfB1 ASP 90 HB2 0.00 0.05 0.19 -0.04 2.71 2.91 3gqfB1 ASP 90 HB3 0.01 -0.17 0.21 -0.04 2.70 2.71 3gqfB1 LYS 91 H 0.01 0.16 0.18 -0.55 8.42 8.21 3gqfB1 LYS 91 HA 0.01 0.10 0.37 -0.75 4.32 4.05 3gqfB1 LYS 91 HB2 0.01 -0.00 0.19 -0.04 1.87 2.02 3gqfB1 LYS 91 HB3 0.01 0.01 0.06 -0.04 1.79 1.83 3gqfB1 LYS 91 HG2 0.01 0.02 0.11 -0.04 1.46 1.55 3gqfB1 LYS 91 HG3 0.01 0.01 0.06 -0.04 1.46 1.49 3gqfB1 LYS 91 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.58 3gqfB1 LYS 91 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 3gqfB1 LYS 91 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 3gqfB1 LYS 91 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 3gqfB1 ASP 92 H 0.01 0.02 -0.18 -0.55 8.40 7.69 3gqfB1 ASP 92 HA 0.01 0.14 0.47 -0.75 4.63 4.49 3gqfB1 ASP 92 HB2 0.00 0.05 0.10 -0.04 2.71 2.83 3gqfB1 ASP 92 HB3 0.00 0.00 0.08 -0.04 2.70 2.75 3gqfB1 GLY 93 H 0.01 0.49 -0.58 -0.55 8.43 7.81 3gqfB1 GLY 93 HA2 0.02 0.24 0.10 -0.51 4.01 3.85 3gqfB1 GLY 93 HA3 0.00 0.08 0.46 -0.51 4.01 4.05 3gqfB1 VAL 94 H 0.00 -0.01 -0.19 -0.55 8.24 7.49 3gqfB1 VAL 94 HA -0.02 0.39 1.07 -0.75 4.13 4.81 3gqfB1 VAL 94 HB -0.00 -0.11 0.04 -0.04 2.12 2.00 3gqfB1 VAL 94 HG13 -0.01 0.00 -0.24 -0.04 0.97 0.68 3gqfB1 VAL 94 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.76 3gqfB1 ALA 95 H -0.03 0.67 0.29 -0.55 8.40 8.77 3gqfB1 ALA 95 HA -0.02 0.30 0.98 -0.75 4.34 4.84 3gqfB1 ALA 95 HB3 -0.06 -0.03 -0.15 -0.04 1.41 1.14 3gqfB1 ASP 96 H -0.02 0.23 0.12 -0.55 8.40 8.19 3gqfB1 ASP 96 HA -0.01 0.18 0.95 -0.75 4.63 4.99 3gqfB1 ASP 96 HB2 -0.00 -0.03 0.23 -0.04 2.71 2.87 3gqfB1 ASP 96 HB3 0.01 0.05 0.09 -0.04 2.70 2.82 3gqfB1 VAL 97 H -0.05 0.45 0.15 -0.55 8.24 8.24 3gqfB1 VAL 97 HA -0.11 0.01 0.25 -0.75 4.13 3.53 3gqfB1 VAL 97 HB -0.14 -0.08 -0.15 -0.04 2.12 1.71 3gqfB1 VAL 97 HG13 -0.29 0.03 -0.27 -0.04 0.97 0.39 3gqfB1 VAL 97 HG23 -0.30 0.01 -0.21 -0.04 0.95 0.42 3gqfB1 SER 98 H -0.03 0.20 0.16 -0.55 8.46 8.25 3gqfB1 SER 98 HA 0.12 0.23 0.69 -0.75 4.49 4.78 3gqfB1 SER 98 HB2 0.06 0.07 -0.02 -0.04 3.95 4.01 3gqfB1 SER 98 HB3 0.01 -0.04 0.15 -0.04 3.93 4.02 3gqfB1 ILE 99 H 0.09 0.78 0.38 -0.55 8.25 8.96 3gqfB1 ILE 99 HA 0.05 0.12 0.90 -0.75 4.18 4.49 3gqfB1 ILE 99 HB 0.11 -0.02 0.04 -0.04 1.89 1.98 3gqfB1 ILE 99 HG12 0.04 0.05 0.03 -0.04 1.49 1.58 3gqfB1 ILE 99 HG13 -0.01 -0.15 -0.49 -0.04 1.21 0.52 3gqfB1 ILE 99 HG23 0.12 -0.00 -0.14 -0.04 0.93 0.87 3gqfB1 ILE 99 HD13 0.08 0.03 -0.09 -0.04 0.88 0.86 3gqfB1 GLU 100 H 0.05 0.25 0.21 -0.55 8.60 8.56 3gqfB1 GLU 100 HA 0.08 0.30 0.88 -0.75 4.29 4.80 3gqfB1 GLU 100 HB2 0.03 -0.02 -0.03 -0.04 2.09 2.03 3gqfB1 GLU 100 HB3 0.03 -0.02 0.09 -0.04 1.99 2.06 3gqfB1 GLU 100 HG2 0.05 -0.00 -0.18 -0.04 2.34 2.17 3gqfB1 GLU 100 HG3 0.04 0.01 -0.11 -0.04 2.34 2.24 3gqfB1 ASP 101 H 0.10 0.67 0.26 -0.55 8.40 8.88 3gqfB1 ASP 101 HA 0.06 0.15 0.90 -0.75 4.63 4.98 3gqfB1 ASP 101 HB2 0.10 0.04 -0.14 -0.04 2.71 2.66 3gqfB1 ASP 101 HB3 0.11 0.01 0.05 -0.04 2.70 2.84 3gqfB1 SER 102 H 0.05 0.18 0.17 -0.55 8.46 8.32 3gqfB1 SER 102 HA 0.06 0.23 0.82 -0.75 4.49 4.85 3gqfB1 SER 102 HB2 0.04 -0.00 0.03 -0.04 3.95 3.98 3gqfB1 SER 102 HB3 0.04 0.09 0.08 -0.04 3.93 4.09 3gqfB1 VAL 103 H 0.07 -0.05 0.02 -0.55 8.24 7.72 3gqfB1 VAL 103 HA 0.13 0.15 0.78 -0.75 4.13 4.44 3gqfB1 VAL 103 HB 0.05 0.01 0.14 -0.04 2.12 2.28 3gqfB1 VAL 103 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 3gqfB1 VAL 103 HG23 0.05 0.00 -0.01 -0.04 0.95 0.94 3gqfB1 ILE 104 H 0.09 -0.03 -0.02 -0.55 8.25 7.74 3gqfB1 ILE 104 HA 0.13 0.13 0.54 -0.75 4.18 4.23 3gqfB1 ILE 104 HB 0.10 0.02 -0.05 -0.04 1.89 1.93 3gqfB1 ILE 104 HG12 0.12 -0.10 -0.05 -0.04 1.49 1.42 3gqfB1 ILE 104 HG13 0.13 0.03 -0.25 -0.04 1.21 1.08 3gqfB1 ILE 104 HG23 0.09 0.00 -0.06 -0.04 0.93 0.93 3gqfB1 ILE 104 HD13 0.21 -0.00 -0.17 -0.04 0.88 0.88 3gqfB1 SER 105 H 0.14 0.58 0.11 -0.55 8.46 8.75 3gqfB1 SER 105 HA 0.09 0.21 0.45 -0.75 4.49 4.49 3gqfB1 SER 105 HB2 0.09 0.16 -0.19 -0.04 3.95 3.97 3gqfB1 SER 105 HB3 0.10 0.05 -0.19 -0.04 3.93 3.86 3gqfB1 LEU 106 H 0.05 0.20 0.02 -0.55 8.37 8.10 3gqfB1 LEU 106 HA -0.03 0.09 0.80 -0.75 4.35 4.46 3gqfB1 LEU 106 HB2 0.04 0.02 -0.03 -0.04 1.64 1.63 3gqfB1 LEU 106 HB3 0.01 0.02 0.03 -0.04 1.64 1.65 3gqfB1 LEU 106 HG 0.09 0.02 -0.27 -0.04 1.64 1.44 3gqfB1 LEU 106 HD13 0.12 0.00 -0.44 -0.04 0.93 0.57 3gqfB1 LEU 106 HD23 -0.07 0.02 -0.26 -0.04 0.89 0.53 3gqfB1 SER 107 H 0.04 0.16 -0.12 -0.55 8.46 7.99 3gqfB1 SER 107 HA 0.01 0.18 0.41 -0.75 4.49 4.33 3gqfB1 SER 107 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 3gqfB1 SER 107 HB3 0.02 0.07 -0.22 -0.04 3.93 3.76 3gqfB1 GLY 108 H 0.02 0.15 0.11 -0.55 8.43 8.17 3gqfB1 GLY 108 HA2 0.02 0.07 0.33 -0.51 4.01 3.92 3gqfB1 GLY 108 HA3 0.02 0.04 0.42 -0.51 4.01 3.98 3gqfB1 ASP 109 H 0.02 0.14 0.18 -0.55 8.40 8.19 3gqfB1 ASP 109 HA 0.10 0.13 0.38 -0.75 4.63 4.49 3gqfB1 ASP 109 HB2 0.01 0.01 0.09 -0.04 2.71 2.78 3gqfB1 ASP 109 HB3 0.12 0.05 0.05 -0.04 2.70 2.88 3gqfB1 HIS 110 H 0.16 0.09 -0.11 -0.55 8.41 8.00 3gqfB1 HIS 110 HA 0.21 0.18 0.69 -0.75 4.63 4.95 3gqfB1 HIS 110 HB2 0.05 -0.01 0.04 -0.04 3.26 3.31 3gqfB1 HIS 110 HB3 0.08 0.01 0.20 -0.04 3.20 3.45 3gqfB1 HIS 110 HD2 -0.00 -0.01 -0.42 -0.04 6.97 6.49 3gqfB1 HIS 110 HE1 -0.03 0.00 -0.00 -0.04 7.75 7.67 3gqfB1 CYS 111 H 0.15 0.22 -0.81 -0.55 8.50 7.51 3gqfB1 CYS 111 HA 0.04 0.14 0.13 -0.75 4.58 4.14 3gqfB1 CYS 111 HB2 0.03 -0.10 -0.49 -0.04 2.97 2.37 3gqfB1 CYS 111 HB3 0.01 0.10 -0.10 -0.04 2.97 2.93 3gqfB1 ILE 112 H -0.08 0.30 0.21 -0.55 8.25 8.14 3gqfB1 ILE 112 HA -0.34 0.24 0.71 -0.75 4.18 4.04 3gqfB1 ILE 112 HB -0.20 -0.06 0.02 -0.04 1.89 1.60 3gqfB1 ILE 112 HG12 -0.14 0.19 -0.02 -0.04 1.49 1.48 3gqfB1 ILE 112 HG13 -0.37 -0.05 -0.32 -0.04 1.21 0.43 3gqfB1 ILE 112 HG23 0.05 0.04 -0.11 -0.04 0.93 0.87 3gqfB1 ILE 112 HD13 -0.22 -0.02 -0.18 -0.04 0.88 0.42 3gqfB1 ILE 113 H -0.13 0.02 -0.12 -0.55 8.25 7.47 3gqfB1 ILE 113 HA -0.18 0.08 0.55 -0.75 4.18 3.87 3gqfB1 ILE 113 HB -0.08 -0.01 0.05 -0.04 1.89 1.81 3gqfB1 ILE 113 HG12 -0.12 0.02 -0.17 -0.04 1.49 1.17 3gqfB1 ILE 113 HG13 -0.16 -0.10 -0.08 -0.04 1.21 0.84 3gqfB1 ILE 113 HG23 -0.07 0.01 -0.09 -0.04 0.93 0.73 3gqfB1 ILE 113 HD13 -0.05 0.05 0.01 -0.04 0.88 0.85 3gqfB1 GLY 114 H -0.12 0.75 0.41 -0.55 8.43 8.93 3gqfB1 GLY 114 HA2 -0.07 -0.03 0.40 -0.51 4.01 3.80 3gqfB1 GLY 114 HA3 -0.08 0.07 0.61 -0.51 4.01 4.11 3gqfB1 ARG 115 H -0.18 0.33 -0.15 -0.55 8.46 7.91 3gqfB1 ARG 115 HA -0.13 0.09 0.52 -0.75 4.34 4.07 3gqfB1 ARG 115 HB2 -0.28 0.04 -0.01 -0.04 1.90 1.61 3gqfB1 ARG 115 HB3 -0.28 0.24 0.05 -0.04 1.80 1.77 3gqfB1 ARG 115 HG2 -0.31 0.14 -0.12 -0.04 1.67 1.33 3gqfB1 ARG 115 HG3 -0.32 -0.03 -0.45 -0.04 1.67 0.83 3gqfB1 ARG 115 HD2 -0.98 -0.10 -0.04 -0.04 3.22 2.06 3gqfB1 ARG 115 HD3 -1.06 -0.04 0.01 -0.04 3.22 2.10 3gqfB1 THR 116 H -0.11 0.51 0.02 -0.55 8.28 8.14 3gqfB1 THR 116 HA -0.06 0.27 0.96 -0.75 4.39 4.80 3gqfB1 THR 116 HB -0.03 -0.03 0.10 -0.04 4.32 4.32 3gqfB1 THR 116 HG23 -0.02 -0.03 -0.18 -0.04 1.22 0.94 3gqfB1 LEU 117 H -0.05 0.47 0.31 -0.55 8.37 8.56 3gqfB1 LEU 117 HA -0.12 0.26 0.99 -0.75 4.35 4.72 3gqfB1 LEU 117 HB2 0.01 0.00 -0.05 -0.04 1.64 1.56 3gqfB1 LEU 117 HB3 0.02 -0.05 -0.00 -0.04 1.64 1.56 3gqfB1 LEU 117 HG -0.20 0.01 -0.24 -0.04 1.64 1.18 3gqfB1 LEU 117 HD13 -0.50 0.04 -0.18 -0.04 0.93 0.25 3gqfB1 LEU 117 HD23 0.25 -0.02 -0.23 -0.04 0.89 0.85 3gqfB1 VAL 118 H -0.15 0.56 0.33 -0.55 8.24 8.42 3gqfB1 VAL 118 HA -0.03 0.23 1.04 -0.75 4.13 4.62 3gqfB1 VAL 118 HB -0.03 -0.00 -0.21 -0.04 2.12 1.84 3gqfB1 VAL 118 HG13 0.05 0.02 -0.12 -0.04 0.97 0.88 3gqfB1 VAL 118 HG23 -0.17 0.01 -0.07 -0.04 0.95 0.68 3gqfB1 VAL 119 H -0.00 0.56 0.33 -0.55 8.24 8.58 3gqfB1 VAL 119 HA 0.26 0.39 0.97 -0.75 4.13 5.00 3gqfB1 VAL 119 HB 0.27 -0.03 -0.14 -0.04 2.12 2.18 3gqfB1 VAL 119 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.80 3gqfB1 VAL 119 HG23 0.13 0.05 -0.09 -0.04 0.95 1.00 3gqfB1 HIS 120 H 0.30 0.55 0.17 -0.55 8.41 8.89 3gqfB1 HIS 120 HA 0.07 0.13 0.93 -0.75 4.63 5.00 3gqfB1 HIS 120 HB2 0.11 -0.07 0.08 -0.04 3.26 3.34 3gqfB1 HIS 120 HB3 0.09 0.29 0.00 -0.04 3.20 3.54 3gqfB1 HIS 120 HD2 0.05 0.07 -0.42 -0.04 6.97 6.62 3gqfB1 HIS 120 HE1 0.07 -0.04 -0.17 -0.04 7.75 7.56 3gqfB1 GLU 121 H 0.19 0.59 0.20 -0.55 8.60 9.03 3gqfB1 GLU 121 HA 0.18 0.00 0.39 -0.75 4.29 4.11 3gqfB1 GLU 121 HB2 0.09 -0.00 0.18 -0.04 2.09 2.33 3gqfB1 GLU 121 HB3 0.12 -0.03 0.23 -0.04 1.99 2.27 3gqfB1 GLU 121 HG2 0.09 0.06 -0.12 -0.04 2.34 2.33 3gqfB1 GLU 121 HG3 0.07 0.01 0.05 -0.04 2.34 2.43 3gqfB1 LYS 122 H 0.16 0.58 0.01 -0.55 8.42 8.61 3gqfB1 LYS 122 HA -0.05 0.24 0.84 -0.75 4.32 4.59 3gqfB1 LYS 122 HB2 0.04 -0.06 -0.27 -0.04 1.87 1.54 3gqfB1 LYS 122 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.80 3gqfB1 LYS 122 HG2 0.01 0.08 -0.12 -0.04 1.46 1.40 3gqfB1 LYS 122 HG3 0.05 -0.13 -0.25 -0.04 1.46 1.09 3gqfB1 LYS 122 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 3gqfB1 LYS 122 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 3gqfB1 LYS 122 HE2 0.04 -0.17 -0.15 -0.04 2.99 2.67 3gqfB1 LYS 122 HE3 0.02 0.23 -0.08 -0.04 2.99 3.12 3gqfB1 ALA 123 H -0.06 0.10 0.09 -0.55 8.40 7.99 3gqfB1 ALA 123 HA -0.01 -0.04 0.20 -0.75 4.34 3.74 3gqfB1 ALA 123 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.32 3gqfB1 ASP 124 H 0.05 0.12 0.02 -0.55 8.40 8.05 3gqfB1 ASP 124 HA 0.02 0.14 0.60 -0.75 4.63 4.63 3gqfB1 ASP 124 HB2 0.08 0.03 0.17 -0.04 2.71 2.94 3gqfB1 ASP 124 HB3 0.09 -0.01 0.03 -0.04 2.70 2.77 3gqfB1 ASP 125 H 0.03 0.72 0.16 -0.55 8.40 8.77 3gqfB1 ASP 125 HA 0.03 0.21 0.54 -0.75 4.63 4.65 3gqfB1 ASP 125 HB2 0.02 0.02 0.02 -0.04 2.71 2.73 3gqfB1 ASP 125 HB3 0.01 0.16 0.00 -0.04 2.70 2.83 3gqfB1 LEU 126 H 0.15 0.07 -0.53 -0.55 8.37 7.52 3gqfB1 LEU 126 HA 0.08 0.09 -0.01 -0.75 4.35 3.75 3gqfB1 LEU 126 HB2 0.01 0.13 -0.02 -0.04 1.64 1.72 3gqfB1 LEU 126 HB3 -0.02 -0.09 0.05 -0.04 1.64 1.54 3gqfB1 LEU 126 HG 0.03 0.08 -0.46 -0.04 1.64 1.25 3gqfB1 LEU 126 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.85 3gqfB1 LEU 126 HD23 0.04 -0.03 -0.06 -0.04 0.89 0.79 3gqfB1 GLY 127 H 0.14 -0.09 -0.42 -0.55 8.43 7.51 3gqfB1 GLY 127 HA2 0.10 0.08 -0.01 -0.51 4.01 3.67 3gqfB1 GLY 127 HA3 0.07 0.33 0.47 -0.51 4.01 4.37 3gqfB1 LYS 128 H 0.03 0.37 -0.34 -0.55 8.42 7.94 3gqfB1 LYS 128 HA 0.01 0.19 0.61 -0.75 4.32 4.38 3gqfB1 LYS 128 HB2 0.01 0.17 0.05 -0.04 1.87 2.06 3gqfB1 LYS 128 HB3 0.01 -0.02 0.13 -0.04 1.79 1.86 3gqfB1 LYS 128 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.33 3gqfB1 LYS 128 HG3 0.01 0.06 -0.29 -0.04 1.46 1.19 3gqfB1 LYS 128 HD2 0.01 0.05 -0.04 -0.04 1.69 1.66 3gqfB1 LYS 128 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 3gqfB1 LYS 128 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 3gqfB1 LYS 128 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 3gqfB1 GLY 129 H 0.01 -0.03 -0.33 -0.55 8.43 7.54 3gqfB1 GLY 129 HA2 0.00 0.21 0.38 -0.51 4.01 4.09 3gqfB1 GLY 129 HA3 0.00 -0.09 0.22 -0.51 4.01 3.63 3gqfB1 GLY 130 H 0.00 0.12 -0.23 -0.55 8.43 7.78 3gqfB1 GLY 130 HA2 0.00 0.05 0.24 -0.51 4.01 3.80 3gqfB1 GLY 130 HA3 0.00 0.14 0.40 -0.51 4.01 4.05 3gqfB1 ASN 131 H -0.00 0.01 -0.14 -0.55 8.53 7.85 3gqfB1 ASN 131 HA -0.00 0.25 0.43 -0.75 4.76 4.69 3gqfB1 ASN 131 HB2 -0.00 -0.09 0.15 -0.04 2.88 2.89 3gqfB1 ASN 131 HB3 -0.00 0.26 -0.01 -0.04 2.79 3.00 3gqfB1 ASN 131 HD21 -0.00 0.02 -0.08 -0.04 7.03 6.92 3gqfB1 ASN 131 HD22 -0.00 0.17 -0.10 -0.04 7.74 7.76 3gqfB1 GLU 132 H -0.01 0.24 0.13 -0.55 8.60 8.42 3gqfB1 GLU 132 HA -0.01 0.15 0.38 -0.75 4.29 4.06 3gqfB1 GLU 132 HB2 -0.00 0.06 0.13 -0.04 2.09 2.23 3gqfB1 GLU 132 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.01 3gqfB1 GLU 132 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 3gqfB1 GLU 132 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 3gqfB1 GLU 133 H -0.01 0.12 -0.10 -0.55 8.60 8.06 3gqfB1 GLU 133 HA -0.04 0.17 0.41 -0.75 4.29 4.08 3gqfB1 GLU 133 HB2 -0.02 0.08 0.07 -0.04 2.09 2.19 3gqfB1 GLU 133 HB3 -0.02 0.01 0.01 -0.04 1.99 1.95 3gqfB1 GLU 133 HG2 -0.01 0.08 -0.03 -0.04 2.34 2.34 3gqfB1 GLU 133 HG3 -0.05 -0.20 -0.07 -0.04 2.34 1.99 3gqfB1 SER 134 H -0.02 0.12 -0.35 -0.55 8.46 7.66 3gqfB1 SER 134 HA -0.04 -0.10 0.31 -0.75 4.49 3.91 3gqfB1 SER 134 HB2 -0.01 0.08 -0.05 -0.04 3.95 3.94 3gqfB1 SER 134 HB3 -0.00 0.20 0.02 -0.04 3.93 4.11 3gqfB1 THR 135 H -0.01 0.36 -0.19 -0.55 8.28 7.89 3gqfB1 THR 135 HA 0.02 0.13 0.38 -0.75 4.39 4.17 3gqfB1 THR 135 HB -0.00 0.09 0.12 -0.04 4.32 4.49 3gqfB1 THR 135 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 3gqfB1 LYS 136 H -0.04 0.23 -0.28 -0.55 8.42 7.77 3gqfB1 LYS 136 HA 0.01 0.10 0.53 -0.75 4.32 4.21 3gqfB1 LYS 136 HB2 -0.07 -0.04 0.17 -0.04 1.87 1.89 3gqfB1 LYS 136 HB3 -0.08 -0.01 -0.03 -0.04 1.79 1.63 3gqfB1 LYS 136 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 3gqfB1 LYS 136 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.40 3gqfB1 LYS 136 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.55 3gqfB1 LYS 136 HD3 -0.03 -0.06 -0.16 -0.04 1.68 1.38 3gqfB1 LYS 136 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.85 3gqfB1 LYS 136 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.94 3gqfB1 THR 137 H -0.19 0.46 0.14 -0.55 8.28 8.13 3gqfB1 THR 137 HA -0.56 0.26 0.95 -0.75 4.39 4.28 3gqfB1 THR 137 HB -0.13 0.03 0.10 -0.04 4.32 4.27 3gqfB1 THR 137 HG23 -0.26 0.01 -0.18 -0.04 1.22 0.75 3gqfB1 GLY 138 H -0.30 0.40 0.19 -0.55 8.43 8.18 3gqfB1 GLY 138 HA2 -0.04 -0.09 0.36 -0.51 4.01 3.73 3gqfB1 GLY 138 HA3 -0.14 0.11 0.59 -0.51 4.01 4.06 3gqfB1 ASN 139 H -0.13 0.16 -0.46 -0.55 8.53 7.55 3gqfB1 ASN 139 HA -0.04 0.00 0.15 -0.75 4.76 4.12 3gqfB1 ASN 139 HB2 -0.03 -0.22 -0.41 -0.04 2.88 2.18 3gqfB1 ASN 139 HB3 -0.02 0.20 -0.22 -0.04 2.79 2.71 3gqfB1 ASN 139 HD21 -0.00 0.05 -0.01 -0.04 7.03 7.03 3gqfB1 ASN 139 HD22 -0.00 0.05 -0.01 -0.04 7.74 7.74 3gqfB1 ALA 140 H -0.11 0.12 -0.21 -0.55 8.40 7.66 3gqfB1 ALA 140 HA -0.00 0.36 0.23 -0.75 4.34 4.17 3gqfB1 ALA 140 HB3 -0.18 0.02 -0.13 -0.04 1.41 1.08 3gqfB1 GLY 141 H 0.04 -0.02 -0.52 -0.55 8.43 7.37 3gqfB1 GLY 141 HA2 0.07 0.01 0.21 -0.51 4.01 3.80 3gqfB1 GLY 141 HA3 0.09 0.06 0.42 -0.51 4.01 4.07 3gqfB1 SER 142 H 0.09 0.10 0.15 -0.55 8.46 8.26 3gqfB1 SER 142 HA 0.07 0.02 0.35 -0.75 4.49 4.17 3gqfB1 SER 142 HB2 0.04 -0.02 0.08 -0.04 3.95 4.01 3gqfB1 SER 142 HB3 0.01 0.18 -0.03 -0.04 3.93 4.05 3gqfB1 ARG 143 H -0.05 0.09 0.13 -0.55 8.46 8.08 3gqfB1 ARG 143 HA -0.54 0.15 0.66 -0.75 4.34 3.87 3gqfB1 ARG 143 HB2 -0.09 -0.08 0.07 -0.04 1.90 1.76 3gqfB1 ARG 143 HB3 -0.18 0.05 -0.04 -0.04 1.80 1.59 3gqfB1 ARG 143 HG2 -0.39 0.06 -0.08 -0.04 1.67 1.21 3gqfB1 ARG 143 HG3 -0.05 -0.06 0.00 -0.04 1.67 1.52 3gqfB1 ARG 143 HD2 -0.01 -0.11 -0.24 -0.04 3.22 2.82 3gqfB1 ARG 143 HD3 -0.05 0.04 -0.09 -0.04 3.22 3.08 3gqfB1 LEU 144 H -0.13 0.79 0.40 -0.55 8.37 8.89 3gqfB1 LEU 144 HA -0.03 0.11 0.84 -0.75 4.35 4.51 3gqfB1 LEU 144 HB2 -0.04 0.11 -0.09 -0.04 1.64 1.58 3gqfB1 LEU 144 HB3 -0.04 -0.07 -0.07 -0.04 1.64 1.43 3gqfB1 LEU 144 HG 0.02 0.00 -0.26 -0.04 1.64 1.36 3gqfB1 LEU 144 HD13 -0.03 0.03 -0.20 -0.04 0.93 0.69 3gqfB1 LEU 144 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 3gqfB1 ALA 145 H -0.06 0.35 0.25 -0.55 8.40 8.39 3gqfB1 ALA 145 HA -0.03 0.17 0.28 -0.75 4.34 4.01 3gqfB1 ALA 145 HB3 -0.01 0.02 -0.33 -0.04 1.41 1.04 3gqfB1 CYS 146 H -0.02 0.78 0.41 -0.55 8.50 9.13 3gqfB1 CYS 146 HA -0.01 0.24 0.74 -0.75 4.58 4.80 3gqfB1 CYS 146 HB2 -0.02 0.10 0.15 -0.04 2.97 3.15 3gqfB1 CYS 146 HB3 -0.04 -0.05 -0.04 -0.04 2.97 2.80 3gqfB1 GLY 147 H -0.01 0.55 0.36 -0.55 8.43 8.77 3gqfB1 GLY 147 HA2 -0.01 0.02 0.42 -0.51 4.01 3.93 3gqfB1 GLY 147 HA3 -0.00 0.32 0.52 -0.51 4.01 4.33 3gqfB1 VAL 148 H -0.02 0.12 0.19 -0.55 8.24 7.98 3gqfB1 VAL 148 HA -0.05 0.30 0.78 -0.75 4.13 4.40 3gqfB1 VAL 148 HB -0.03 -0.05 0.09 -0.04 2.12 2.09 3gqfB1 VAL 148 HG13 -0.05 0.03 -0.12 -0.04 0.97 0.80 3gqfB1 VAL 148 HG23 -0.02 -0.01 -0.11 -0.04 0.95 0.77 3gqfB1 ILE 149 H -0.10 0.70 0.33 -0.55 8.25 8.62 3gqfB1 ILE 149 HA -0.08 0.16 0.67 -0.75 4.18 4.17 3gqfB1 ILE 149 HB -0.24 0.03 0.26 -0.04 1.89 1.90 3gqfB1 ILE 149 HG12 -0.17 -0.05 -0.17 -0.04 1.49 1.07 3gqfB1 ILE 149 HG13 -0.13 0.05 -0.06 -0.04 1.21 1.03 3gqfB1 ILE 149 HG23 -0.51 -0.02 -0.23 -0.04 0.93 0.12 3gqfB1 ILE 149 HD13 -0.33 0.02 -0.21 -0.04 0.88 0.32 3gqfB1 GLY 150 H -0.05 0.76 0.48 -0.55 8.43 9.08 3gqfB1 GLY 150 HA2 -0.05 0.08 0.85 -0.51 4.01 4.38 3gqfB1 GLY 150 HA3 -0.03 0.06 0.34 -0.51 4.01 3.86 3gqfB1 ILE 151 H -0.03 0.10 0.21 -0.55 8.25 7.98 3gqfB1 ILE 151 HA -0.02 0.16 0.76 -0.75 4.18 4.33 3gqfB1 ILE 151 HB -0.01 -0.06 0.18 -0.04 1.89 1.96 3gqfB1 ILE 151 HG12 -0.02 0.07 0.12 -0.04 1.49 1.62 3gqfB1 ILE 151 HG13 -0.03 -0.09 0.12 -0.04 1.21 1.17 3gqfB1 ILE 151 HG23 0.00 0.02 -0.02 -0.04 0.93 0.89 3gqfB1 ILE 151 HD13 -0.01 -0.00 0.06 -0.04 0.88 0.88 3gqfB1 ALA 152 H 0.02 0.58 0.19 -0.55 8.40 8.64 3gqfB1 ALA 152 HA 0.01 0.16 0.83 -0.75 4.34 4.59 3gqfB1 ALA 152 HB3 0.03 -0.03 -0.21 -0.04 1.41 1.16 3gqfB1 GLN 153 H 0.02 0.11 0.01 -0.55 8.47 8.07 3gqfB1 GLN 153 HA 0.02 0.18 0.28 -0.75 4.36 4.09 3gqfB1 GLN 153 HB2 0.02 0.01 0.03 -0.04 2.15 2.17 3gqfB1 GLN 153 HB3 0.02 -0.00 0.08 -0.04 2.02 2.08 3gqfB1 GLN 153 HG2 0.02 0.02 0.04 -0.04 2.40 2.44 3gqfB1 GLN 153 HG3 0.02 0.03 0.04 -0.04 2.39 2.43 3gqfB1 GLN 153 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 3gqfB1 GLN 153 HE22 0.01 0.01 0.01 -0.04 7.69 7.68