============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 4 1.000 -5.841 9.352 2.974 -99.200 -91.000 PHE 45 1.000 -4.501 -1.986 7.571 -99.200 -91.000 TYR 59 0.840 -3.188 -8.610 4.195 -99.200 -91.000 HIS 68 0.900 1.961 2.975 9.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xqqA116 MET 1 HA -0.03 -0.09 0.22 -0.75 4.52 3.87 1xqqA116 MET 1 HB2 -0.06 -0.07 -0.00 -0.04 2.15 1.98 1xqqA116 MET 1 HB3 -0.03 -0.03 0.05 -0.04 2.03 1.97 1xqqA116 MET 1 HG2 -0.04 0.07 -0.11 -0.04 2.63 2.50 1xqqA116 MET 1 HG3 -0.06 -0.01 -0.46 -0.04 2.56 1.98 1xqqA116 MET 1 HE3 -0.05 0.02 -0.38 -0.04 2.10 1.65 1xqqA116 GLN 2 H -0.06 0.06 0.15 -0.55 8.47 8.07 1xqqA116 GLN 2 HA -0.04 0.38 0.82 -0.75 4.36 4.77 1xqqA116 GLN 2 HB2 -0.07 -0.10 0.23 -0.04 2.15 2.17 1xqqA116 GLN 2 HB3 -0.02 0.03 0.04 -0.04 2.02 2.02 1xqqA116 GLN 2 HG2 0.01 0.08 -0.08 -0.04 2.40 2.37 1xqqA116 GLN 2 HG3 -0.01 -0.04 -0.00 -0.04 2.39 2.29 1xqqA116 GLN 2 HE21 0.01 -0.04 0.03 -0.04 6.97 6.93 1xqqA116 GLN 2 HE22 0.06 0.00 -0.00 -0.04 7.69 7.71 1xqqA116 ILE 3 H -0.07 0.60 0.37 -0.55 8.25 8.60 1xqqA116 ILE 3 HA -0.37 0.01 0.75 -0.75 4.18 3.80 1xqqA116 ILE 3 HB -0.13 0.07 0.14 -0.04 1.89 1.94 1xqqA116 ILE 3 HG12 -0.09 -0.01 -0.14 -0.04 1.49 1.21 1xqqA116 ILE 3 HG13 -0.06 0.02 -0.13 -0.04 1.21 1.00 1xqqA116 ILE 3 HG23 -0.13 0.01 -0.20 -0.04 0.93 0.57 1xqqA116 ILE 3 HD13 -0.01 -0.03 -0.35 -0.04 0.88 0.45 1xqqA116 PHE 4 H -0.13 0.65 0.22 -0.55 8.34 8.53 1xqqA116 PHE 4 HA 0.01 0.22 1.07 -0.75 4.62 5.16 1xqqA116 PHE 4 HB2 0.03 0.02 0.01 -0.04 3.15 3.16 1xqqA116 PHE 4 HB3 0.02 -0.01 -0.15 -0.04 3.06 2.88 1xqqA116 PHE 4 HD2 0.02 0.03 -0.29 -0.04 7.28 7.00 1xqqA116 PHE 4 HE2 0.01 0.04 -0.07 -0.04 7.38 7.32 1xqqA116 PHE 4 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.23 1xqqA116 VAL 5 H 0.14 0.71 0.28 -0.55 8.24 8.82 1xqqA116 VAL 5 HA 0.09 0.23 1.10 -0.75 4.13 4.80 1xqqA116 VAL 5 HB 0.04 -0.04 0.11 -0.04 2.12 2.19 1xqqA116 VAL 5 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 1xqqA116 VAL 5 HG23 0.03 0.01 -0.17 -0.04 0.95 0.77 1xqqA116 LYS 6 H 0.11 0.63 0.27 -0.55 8.42 8.87 1xqqA116 LYS 6 HA 0.02 0.03 0.84 -0.75 4.32 4.45 1xqqA116 LYS 6 HB2 0.06 -0.06 -0.02 -0.04 1.87 1.80 1xqqA116 LYS 6 HB3 0.08 0.06 0.14 -0.04 1.79 2.03 1xqqA116 LYS 6 HG2 -0.02 0.29 -0.19 -0.04 1.46 1.50 1xqqA116 LYS 6 HG3 -0.02 -0.12 -0.05 -0.04 1.46 1.24 1xqqA116 LYS 6 HD2 -0.06 -0.02 -0.06 -0.04 1.69 1.51 1xqqA116 LYS 6 HD3 -0.04 -0.06 -0.05 -0.04 1.68 1.49 1xqqA116 LYS 6 HE2 -0.19 -0.04 -0.06 -0.04 2.99 2.65 1xqqA116 LYS 6 HE3 -0.15 0.11 -0.07 -0.04 2.99 2.85 1xqqA116 THR 7 H 0.01 0.20 0.02 -0.55 8.28 7.95 1xqqA116 THR 7 HA 0.02 0.23 0.60 -0.75 4.39 4.48 1xqqA116 THR 7 HB 0.00 -0.14 0.13 -0.04 4.32 4.28 1xqqA116 THR 7 HG23 0.01 0.06 -0.07 -0.04 1.22 1.18 1xqqA116 LEU 8 H 0.00 0.12 0.13 -0.55 8.37 8.07 1xqqA116 LEU 8 HA -0.02 0.12 0.68 -0.75 4.35 4.38 1xqqA116 LEU 8 HB2 -0.00 -0.08 0.22 -0.04 1.64 1.73 1xqqA116 LEU 8 HB3 -0.01 0.02 0.06 -0.04 1.64 1.67 1xqqA116 LEU 8 HG 0.01 0.13 0.18 -0.04 1.64 1.92 1xqqA116 LEU 8 HD13 0.00 -0.04 0.11 -0.04 0.93 0.95 1xqqA116 LEU 8 HD23 -0.00 0.02 0.00 -0.04 0.89 0.86 1xqqA116 THR 9 H -0.01 0.13 0.11 -0.55 8.28 7.96 1xqqA116 THR 9 HA -0.01 0.15 0.67 -0.75 4.39 4.45 1xqqA116 THR 9 HB -0.01 -0.01 0.01 -0.04 4.32 4.28 1xqqA116 THR 9 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 1xqqA116 GLY 10 H -0.01 0.30 -0.04 -0.55 8.43 8.14 1xqqA116 GLY 10 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 1xqqA116 GLY 10 HA3 -0.01 0.08 0.63 -0.51 4.01 4.20 1xqqA116 LYS 11 H -0.01 0.27 0.13 -0.55 8.42 8.25 1xqqA116 LYS 11 HA -0.02 0.08 0.51 -0.75 4.32 4.13 1xqqA116 LYS 11 HB2 -0.03 0.02 0.12 -0.04 1.87 1.94 1xqqA116 LYS 11 HB3 -0.02 0.05 -0.22 -0.04 1.79 1.56 1xqqA116 LYS 11 HG2 -0.01 -0.04 -0.10 -0.04 1.46 1.27 1xqqA116 LYS 11 HG3 -0.01 0.03 -0.30 -0.04 1.46 1.14 1xqqA116 LYS 11 HD2 -0.02 0.05 -0.05 -0.04 1.69 1.63 1xqqA116 LYS 11 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1xqqA116 LYS 11 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 1xqqA116 LYS 11 HE3 -0.01 0.01 -0.11 -0.04 2.99 2.84 1xqqA116 THR 12 H -0.04 0.15 0.14 -0.55 8.28 7.98 1xqqA116 THR 12 HA -0.00 0.23 0.79 -0.75 4.39 4.66 1xqqA116 THR 12 HB -0.10 -0.03 0.11 -0.04 4.32 4.26 1xqqA116 THR 12 HG23 -0.08 -0.00 -0.32 -0.04 1.22 0.77 1xqqA116 ILE 13 H 0.02 0.59 0.30 -0.55 8.25 8.62 1xqqA116 ILE 13 HA 0.01 0.15 0.95 -0.75 4.18 4.53 1xqqA116 ILE 13 HB 0.02 0.03 -0.02 -0.04 1.89 1.88 1xqqA116 ILE 13 HG12 0.03 0.17 0.20 -0.04 1.49 1.85 1xqqA116 ILE 13 HG13 0.04 -0.07 -0.16 -0.04 1.21 0.98 1xqqA116 ILE 13 HG23 0.01 0.02 -0.18 -0.04 0.93 0.74 1xqqA116 ILE 13 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 1xqqA116 THR 14 H 0.05 0.22 0.18 -0.55 8.28 8.19 1xqqA116 THR 14 HA 0.26 0.26 0.87 -0.75 4.39 5.03 1xqqA116 THR 14 HB 0.10 -0.03 0.14 -0.04 4.32 4.49 1xqqA116 THR 14 HG23 0.27 0.03 -0.07 -0.04 1.22 1.41 1xqqA116 LEU 15 H 0.08 0.47 0.30 -0.55 8.37 8.67 1xqqA116 LEU 15 HA 0.03 0.14 0.84 -0.75 4.35 4.60 1xqqA116 LEU 15 HB2 0.01 -0.04 -0.12 -0.04 1.64 1.46 1xqqA116 LEU 15 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 1xqqA116 LEU 15 HG 0.04 -0.02 -0.33 -0.04 1.64 1.30 1xqqA116 LEU 15 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.71 1xqqA116 LEU 15 HD23 0.02 0.06 -0.17 -0.04 0.89 0.75 1xqqA116 GLU 16 H 0.01 0.17 0.16 -0.55 8.60 8.39 1xqqA116 GLU 16 HA -0.01 0.32 1.00 -0.75 4.29 4.84 1xqqA116 GLU 16 HB2 0.00 -0.05 0.14 -0.04 2.09 2.14 1xqqA116 GLU 16 HB3 -0.00 0.08 0.01 -0.04 1.99 2.03 1xqqA116 GLU 16 HG2 0.00 0.07 -0.24 -0.04 2.34 2.13 1xqqA116 GLU 16 HG3 0.01 -0.07 -0.15 -0.04 2.34 2.09 1xqqA116 VAL 17 H -0.03 0.75 0.33 -0.55 8.24 8.74 1xqqA116 VAL 17 HA -0.02 0.07 0.68 -0.75 4.13 4.11 1xqqA116 VAL 17 HB -0.03 -0.05 0.11 -0.04 2.12 2.11 1xqqA116 VAL 17 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 1xqqA116 VAL 17 HG23 -0.05 0.02 -0.24 -0.04 0.95 0.65 1xqqA116 GLU 18 H -0.02 0.07 0.16 -0.55 8.60 8.27 1xqqA116 GLU 18 HA -0.02 0.31 0.71 -0.75 4.29 4.53 1xqqA116 GLU 18 HB2 -0.01 -0.08 0.07 -0.04 2.09 2.02 1xqqA116 GLU 18 HB3 -0.01 -0.10 0.07 -0.04 1.99 1.90 1xqqA116 GLU 18 HG2 -0.01 0.20 0.02 -0.04 2.34 2.51 1xqqA116 GLU 18 HG3 -0.01 -0.04 -0.30 -0.04 2.34 1.95 1xqqA116 PRO 19 HA -0.02 0.16 0.44 -0.51 4.44 4.52 1xqqA116 PRO 19 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.22 1xqqA116 PRO 19 HB3 -0.01 0.09 0.02 -0.04 2.02 2.07 1xqqA116 PRO 19 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1xqqA116 PRO 19 HG3 -0.02 0.14 0.00 -0.04 2.03 2.11 1xqqA116 PRO 19 HD2 -0.01 0.06 0.21 -0.04 3.68 3.89 1xqqA116 PRO 19 HD3 -0.02 0.26 0.15 -0.04 3.65 4.01 1xqqA116 SER 20 H -0.01 0.13 -0.22 -0.55 8.46 7.81 1xqqA116 SER 20 HA -0.01 0.08 0.60 -0.75 4.49 4.41 1xqqA116 SER 20 HB2 -0.01 0.02 0.04 -0.04 3.95 3.96 1xqqA116 SER 20 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 1xqqA116 ASP 21 H -0.01 0.30 -0.27 -0.55 8.40 7.87 1xqqA116 ASP 21 HA -0.01 0.08 0.67 -0.75 4.63 4.62 1xqqA116 ASP 21 HB2 -0.01 0.10 0.11 -0.04 2.71 2.87 1xqqA116 ASP 21 HB3 -0.01 0.08 0.05 -0.04 2.70 2.79 1xqqA116 THR 22 H -0.00 0.09 0.12 -0.55 8.28 7.94 1xqqA116 THR 22 HA 0.02 0.20 0.70 -0.75 4.39 4.55 1xqqA116 THR 22 HB 0.02 0.19 0.27 -0.04 4.32 4.75 1xqqA116 THR 22 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.08 1xqqA116 ILE 23 H 0.06 0.58 0.19 -0.55 8.25 8.53 1xqqA116 ILE 23 HA 0.01 0.09 0.57 -0.75 4.18 4.09 1xqqA116 ILE 23 HB 0.06 0.06 -0.14 -0.04 1.89 1.83 1xqqA116 ILE 23 HG12 0.19 0.33 0.02 -0.04 1.49 1.99 1xqqA116 ILE 23 HG13 0.18 -0.06 -0.17 -0.04 1.21 1.12 1xqqA116 ILE 23 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 1xqqA116 ILE 23 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.68 1xqqA116 GLU 24 H 0.02 0.62 0.14 -0.55 8.60 8.84 1xqqA116 GLU 24 HA 0.01 0.07 0.46 -0.75 4.29 4.07 1xqqA116 GLU 24 HB2 0.01 -0.08 0.09 -0.04 2.09 2.08 1xqqA116 GLU 24 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 1xqqA116 GLU 24 HG2 0.01 0.01 -0.23 -0.04 2.34 2.08 1xqqA116 GLU 24 HG3 0.01 0.02 0.03 -0.04 2.34 2.35 1xqqA116 ASN 25 H 0.01 0.09 -0.39 -0.55 8.53 7.69 1xqqA116 ASN 25 HA 0.00 0.10 0.66 -0.75 4.76 4.77 1xqqA116 ASN 25 HB2 0.00 -0.03 0.06 -0.04 2.88 2.87 1xqqA116 ASN 25 HB3 -0.00 0.05 0.11 -0.04 2.79 2.90 1xqqA116 ASN 25 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.00 1xqqA116 ASN 25 HD22 -0.00 0.03 0.04 -0.04 7.74 7.76 1xqqA116 VAL 26 H -0.00 0.42 -0.44 -0.55 8.24 7.67 1xqqA116 VAL 26 HA -0.01 0.07 0.67 -0.75 4.13 4.11 1xqqA116 VAL 26 HB -0.02 0.09 0.16 -0.04 2.12 2.32 1xqqA116 VAL 26 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 1xqqA116 VAL 26 HG23 -0.02 0.06 -0.06 -0.04 0.95 0.89 1xqqA116 LYS 27 H -0.00 0.59 0.05 -0.55 8.42 8.50 1xqqA116 LYS 27 HA -0.00 0.01 0.37 -0.75 4.32 3.94 1xqqA116 LYS 27 HB2 0.00 0.10 0.17 -0.04 1.87 2.10 1xqqA116 LYS 27 HB3 0.00 -0.01 0.07 -0.04 1.79 1.82 1xqqA116 LYS 27 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 1xqqA116 LYS 27 HG3 -0.00 0.05 -0.01 -0.04 1.46 1.45 1xqqA116 LYS 27 HD2 0.01 -0.15 -0.03 -0.04 1.69 1.47 1xqqA116 LYS 27 HD3 0.00 0.11 0.08 -0.04 1.68 1.83 1xqqA116 LYS 27 HE2 0.00 0.30 0.05 -0.04 2.99 3.29 1xqqA116 LYS 27 HE3 -0.00 -0.07 -0.04 -0.04 2.99 2.84 1xqqA116 ALA 28 H 0.00 0.26 -0.64 -0.55 8.40 7.48 1xqqA116 ALA 28 HA 0.00 0.08 0.34 -0.75 4.34 4.00 1xqqA116 ALA 28 HB3 0.00 0.05 0.03 -0.04 1.41 1.46 1xqqA116 LYS 29 H 0.00 0.32 -0.09 -0.55 8.42 8.09 1xqqA116 LYS 29 HA 0.00 0.04 0.61 -0.75 4.32 4.22 1xqqA116 LYS 29 HB2 -0.00 0.21 0.16 -0.04 1.87 2.19 1xqqA116 LYS 29 HB3 0.00 -0.06 0.08 -0.04 1.79 1.77 1xqqA116 LYS 29 HG2 0.00 -0.04 0.11 -0.04 1.46 1.49 1xqqA116 LYS 29 HG3 -0.00 0.08 0.16 -0.04 1.46 1.65 1xqqA116 LYS 29 HD2 -0.01 -0.02 0.10 -0.04 1.69 1.72 1xqqA116 LYS 29 HD3 -0.00 -0.02 0.08 -0.04 1.68 1.70 1xqqA116 LYS 29 HE2 -0.00 -0.05 0.08 -0.04 2.99 2.98 1xqqA116 LYS 29 HE3 -0.00 -0.00 0.07 -0.04 2.99 3.02 1xqqA116 ILE 30 H 0.00 0.30 -0.32 -0.55 8.25 7.68 1xqqA116 ILE 30 HA 0.01 0.06 0.71 -0.75 4.18 4.21 1xqqA116 ILE 30 HB 0.00 0.12 0.03 -0.04 1.89 2.00 1xqqA116 ILE 30 HG12 0.01 -0.01 -0.13 -0.04 1.49 1.32 1xqqA116 ILE 30 HG13 0.00 0.16 -0.11 -0.04 1.21 1.22 1xqqA116 ILE 30 HG23 0.01 -0.03 -0.03 -0.04 0.93 0.84 1xqqA116 ILE 30 HD13 0.00 -0.02 -0.17 -0.04 0.88 0.65 1xqqA116 GLN 31 H 0.00 0.55 0.08 -0.55 8.47 8.56 1xqqA116 GLN 31 HA 0.00 -0.02 0.45 -0.75 4.36 4.05 1xqqA116 GLN 31 HB2 0.00 0.11 0.18 -0.04 2.15 2.40 1xqqA116 GLN 31 HB3 0.00 0.07 0.18 -0.04 2.02 2.23 1xqqA116 GLN 31 HG2 0.00 0.03 -0.17 -0.04 2.40 2.22 1xqqA116 GLN 31 HG3 0.00 0.08 -0.06 -0.04 2.39 2.37 1xqqA116 GLN 31 HE21 0.00 0.02 -0.06 -0.04 6.97 6.89 1xqqA116 GLN 31 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 1xqqA116 ASP 32 H 0.00 0.41 -0.24 -0.55 8.40 8.02 1xqqA116 ASP 32 HA 0.00 0.08 0.53 -0.75 4.63 4.49 1xqqA116 ASP 32 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 1xqqA116 ASP 32 HB3 0.00 -0.01 -0.03 -0.04 2.70 2.62 1xqqA116 LYS 33 H 0.01 0.26 -0.24 -0.55 8.42 7.89 1xqqA116 LYS 33 HA 0.01 0.02 0.13 -0.75 4.32 3.72 1xqqA116 LYS 33 HB2 0.01 0.16 0.20 -0.04 1.87 2.19 1xqqA116 LYS 33 HB3 0.01 -0.08 0.21 -0.04 1.79 1.88 1xqqA116 LYS 33 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 1xqqA116 LYS 33 HG3 0.01 -0.02 -0.10 -0.04 1.46 1.31 1xqqA116 LYS 33 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1xqqA116 LYS 33 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 1xqqA116 LYS 33 HE2 0.01 0.05 0.04 -0.04 2.99 3.04 1xqqA116 LYS 33 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1xqqA116 GLU 34 H 0.01 0.39 0.12 -0.55 8.60 8.56 1xqqA116 GLU 34 HA 0.00 0.13 0.71 -0.75 4.29 4.38 1xqqA116 GLU 34 HB2 0.01 -0.01 0.11 -0.04 2.09 2.15 1xqqA116 GLU 34 HB3 0.01 0.00 -0.14 -0.04 1.99 1.82 1xqqA116 GLU 34 HG2 0.01 -0.04 -0.14 -0.04 2.34 2.13 1xqqA116 GLU 34 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.25 1xqqA116 GLY 35 H 0.00 0.25 0.05 -0.55 8.43 8.19 1xqqA116 GLY 35 HA2 0.00 0.42 0.18 -0.51 4.01 4.10 1xqqA116 GLY 35 HA3 0.00 0.12 0.27 -0.51 4.01 3.89 1xqqA116 ILE 36 H 0.00 0.08 0.03 -0.55 8.25 7.81 1xqqA116 ILE 36 HA 0.00 0.17 0.65 -0.75 4.18 4.25 1xqqA116 ILE 36 HB 0.01 -0.07 -0.06 -0.04 1.89 1.73 1xqqA116 ILE 36 HG12 0.01 0.04 -0.13 -0.04 1.49 1.37 1xqqA116 ILE 36 HG13 0.01 -0.01 -0.26 -0.04 1.21 0.90 1xqqA116 ILE 36 HG23 0.01 0.04 -0.23 -0.04 0.93 0.71 1xqqA116 ILE 36 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 1xqqA116 PRO 37 HA 0.00 0.15 0.32 -0.51 4.44 4.41 1xqqA116 PRO 37 HB2 0.00 -0.10 0.13 -0.04 2.28 2.27 1xqqA116 PRO 37 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1xqqA116 PRO 37 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1xqqA116 PRO 37 HG3 0.00 0.10 0.04 -0.04 2.03 2.13 1xqqA116 PRO 37 HD2 0.00 0.06 0.24 -0.04 3.68 3.95 1xqqA116 PRO 37 HD3 0.00 0.41 0.22 -0.04 3.65 4.24 1xqqA116 PRO 38 HA 0.00 0.11 0.30 -0.51 4.44 4.35 1xqqA116 PRO 38 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 1xqqA116 PRO 38 HB3 0.00 -0.00 0.07 -0.04 2.02 2.06 1xqqA116 PRO 38 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1xqqA116 PRO 38 HG3 0.00 0.10 0.04 -0.04 2.03 2.13 1xqqA116 PRO 38 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 1xqqA116 PRO 38 HD3 0.00 0.18 0.24 -0.04 3.65 4.04 1xqqA116 ASP 39 H 0.00 0.07 -0.20 -0.55 8.40 7.72 1xqqA116 ASP 39 HA 0.01 0.05 0.48 -0.75 4.63 4.41 1xqqA116 ASP 39 HB2 0.01 0.04 -0.00 -0.04 2.71 2.72 1xqqA116 ASP 39 HB3 0.01 -0.03 0.07 -0.04 2.70 2.71 1xqqA116 GLN 40 H 0.01 0.27 -0.26 -0.55 8.47 7.93 1xqqA116 GLN 40 HA 0.01 0.17 0.52 -0.75 4.36 4.31 1xqqA116 GLN 40 HB2 0.00 -0.11 0.05 -0.04 2.15 2.05 1xqqA116 GLN 40 HB3 0.00 0.11 0.03 -0.04 2.02 2.12 1xqqA116 GLN 40 HG2 0.01 -0.08 0.05 -0.04 2.40 2.34 1xqqA116 GLN 40 HG3 0.00 0.12 0.10 -0.04 2.39 2.57 1xqqA116 GLN 40 HE21 0.00 -0.03 0.02 -0.04 6.97 6.93 1xqqA116 GLN 40 HE22 0.00 0.00 0.03 -0.04 7.69 7.69 1xqqA116 GLN 41 H 0.01 0.18 -0.23 -0.55 8.47 7.88 1xqqA116 GLN 41 HA 0.01 0.09 0.68 -0.75 4.36 4.39 1xqqA116 GLN 41 HB2 0.00 0.09 0.14 -0.04 2.15 2.34 1xqqA116 GLN 41 HB3 0.00 -0.08 -0.10 -0.04 2.02 1.81 1xqqA116 GLN 41 HG2 0.01 -0.04 -0.13 -0.04 2.40 2.19 1xqqA116 GLN 41 HG3 0.01 0.14 -0.38 -0.04 2.39 2.11 1xqqA116 GLN 41 HE21 0.00 0.28 -0.19 -0.04 6.97 7.02 1xqqA116 GLN 41 HE22 0.00 0.28 0.13 -0.04 7.69 8.06 1xqqA116 ARG 42 H 0.01 0.70 0.30 -0.55 8.46 8.92 1xqqA116 ARG 42 HA 0.00 0.16 0.88 -0.75 4.34 4.63 1xqqA116 ARG 42 HB2 0.01 0.07 -0.08 -0.04 1.90 1.86 1xqqA116 ARG 42 HB3 0.01 0.05 -0.11 -0.04 1.80 1.71 1xqqA116 ARG 42 HG2 0.02 -0.06 -0.37 -0.04 1.67 1.21 1xqqA116 ARG 42 HG3 0.00 -0.01 -0.26 -0.04 1.67 1.36 1xqqA116 ARG 42 HD2 0.01 0.02 -0.17 -0.04 3.22 3.04 1xqqA116 ARG 42 HD3 0.01 -0.02 -0.16 -0.04 3.22 3.01 1xqqA116 LEU 43 H -0.01 0.22 0.09 -0.55 8.37 8.13 1xqqA116 LEU 43 HA 0.01 0.24 0.71 -0.75 4.35 4.55 1xqqA116 LEU 43 HB2 -0.05 -0.03 0.10 -0.04 1.64 1.62 1xqqA116 LEU 43 HB3 -0.06 0.01 -0.13 -0.04 1.64 1.42 1xqqA116 LEU 43 HG -0.01 -0.03 -0.26 -0.04 1.64 1.30 1xqqA116 LEU 43 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1xqqA116 LEU 43 HD23 -0.00 0.01 -0.23 -0.04 0.89 0.62 1xqqA116 ILE 44 H 0.03 0.85 0.38 -0.55 8.25 8.96 1xqqA116 ILE 44 HA -0.02 0.27 0.93 -0.75 4.18 4.60 1xqqA116 ILE 44 HB 0.09 0.01 0.13 -0.04 1.89 2.08 1xqqA116 ILE 44 HG12 0.04 0.03 -0.24 -0.04 1.49 1.28 1xqqA116 ILE 44 HG13 0.05 -0.00 -0.16 -0.04 1.21 1.06 1xqqA116 ILE 44 HG23 0.00 -0.01 -0.37 -0.04 0.93 0.51 1xqqA116 ILE 44 HD13 0.01 -0.00 -0.41 -0.04 0.88 0.44 1xqqA116 PHE 45 H 0.01 0.58 0.14 -0.55 8.34 8.52 1xqqA116 PHE 45 HA -0.27 0.13 0.69 -0.75 4.62 4.42 1xqqA116 PHE 45 HB2 -0.19 -0.03 -0.00 -0.04 3.15 2.88 1xqqA116 PHE 45 HB3 -0.20 0.00 0.10 -0.04 3.06 2.92 1xqqA116 PHE 45 HD2 -0.12 0.05 -0.00 -0.04 7.28 7.16 1xqqA116 PHE 45 HE2 -0.02 0.17 -0.10 -0.04 7.38 7.39 1xqqA116 PHE 45 HZ -0.02 0.07 0.09 -0.04 7.32 7.42 1xqqA116 ALA 46 H -0.30 0.23 0.00 -0.55 8.40 7.79 1xqqA116 ALA 46 HA -0.14 0.05 0.37 -0.75 4.34 3.87 1xqqA116 ALA 46 HB3 -0.23 0.03 0.06 -0.04 1.41 1.23 1xqqA116 GLY 47 H -0.09 0.15 0.35 -0.55 8.43 8.30 1xqqA116 GLY 47 HA2 -0.01 0.17 0.87 -0.51 4.01 4.53 1xqqA116 GLY 47 HA3 -0.03 -0.03 0.25 -0.51 4.01 3.69 1xqqA116 LYS 48 H -0.04 0.38 0.20 -0.55 8.42 8.41 1xqqA116 LYS 48 HA -0.00 0.14 0.92 -0.75 4.32 4.63 1xqqA116 LYS 48 HB2 -0.01 0.07 0.06 -0.04 1.87 1.96 1xqqA116 LYS 48 HB3 0.02 0.05 0.05 -0.04 1.79 1.87 1xqqA116 LYS 48 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 1xqqA116 LYS 48 HG3 -0.01 -0.10 -0.04 -0.04 1.46 1.27 1xqqA116 LYS 48 HD2 0.05 0.04 0.02 -0.04 1.69 1.76 1xqqA116 LYS 48 HD3 0.05 -0.00 0.02 -0.04 1.68 1.71 1xqqA116 LYS 48 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 1xqqA116 LYS 48 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1xqqA116 GLN 49 H 0.00 0.13 0.18 -0.55 8.47 8.24 1xqqA116 GLN 49 HA -0.03 0.27 0.53 -0.75 4.36 4.37 1xqqA116 GLN 49 HB2 0.00 0.01 0.01 -0.04 2.15 2.13 1xqqA116 GLN 49 HB3 0.01 -0.06 0.03 -0.04 2.02 1.96 1xqqA116 GLN 49 HG2 -0.00 0.03 -0.28 -0.04 2.40 2.11 1xqqA116 GLN 49 HG3 -0.01 0.01 -0.02 -0.04 2.39 2.33 1xqqA116 GLN 49 HE21 0.03 -0.06 -0.09 -0.04 6.97 6.80 1xqqA116 GLN 49 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 1xqqA116 LEU 50 H -0.10 0.59 0.28 -0.55 8.37 8.60 1xqqA116 LEU 50 HA -0.49 0.10 0.86 -0.75 4.35 4.07 1xqqA116 LEU 50 HB2 -0.15 -0.03 0.13 -0.04 1.64 1.55 1xqqA116 LEU 50 HB3 -0.29 -0.01 -0.04 -0.04 1.64 1.26 1xqqA116 LEU 50 HG -0.21 0.09 -0.16 -0.04 1.64 1.33 1xqqA116 LEU 50 HD13 -0.24 -0.02 -0.16 -0.04 0.93 0.47 1xqqA116 LEU 50 HD23 -0.83 0.02 -0.14 -0.04 0.89 -0.10 1xqqA116 GLU 51 H 0.34 0.18 0.15 -0.55 8.60 8.72 1xqqA116 GLU 51 HA 0.07 0.20 0.72 -0.75 4.29 4.52 1xqqA116 GLU 51 HB2 0.14 0.02 0.10 -0.04 2.09 2.30 1xqqA116 GLU 51 HB3 0.07 -0.06 0.11 -0.04 1.99 2.07 1xqqA116 GLU 51 HG2 0.05 0.06 -0.21 -0.04 2.34 2.20 1xqqA116 GLU 51 HG3 0.12 0.07 -0.19 -0.04 2.34 2.30 1xqqA116 ASP 52 H 0.05 0.21 0.18 -0.55 8.40 8.29 1xqqA116 ASP 52 HA 0.04 0.01 0.40 -0.75 4.63 4.32 1xqqA116 ASP 52 HB2 0.02 -0.06 0.19 -0.04 2.71 2.83 1xqqA116 ASP 52 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 1xqqA116 GLY 53 H 0.02 0.16 -0.01 -0.55 8.43 8.05 1xqqA116 GLY 53 HA2 0.01 0.07 0.63 -0.51 4.01 4.20 1xqqA116 GLY 53 HA3 0.00 0.04 0.41 -0.51 4.01 3.96 1xqqA116 ARG 54 H 0.04 0.40 -0.31 -0.55 8.46 8.03 1xqqA116 ARG 54 HA -0.07 0.16 0.90 -0.75 4.34 4.59 1xqqA116 ARG 54 HB2 -0.03 0.18 0.13 -0.04 1.90 2.14 1xqqA116 ARG 54 HB3 -0.42 0.03 0.01 -0.04 1.80 1.38 1xqqA116 ARG 54 HG2 -0.12 0.03 0.05 -0.04 1.67 1.59 1xqqA116 ARG 54 HG3 -0.03 -0.09 -0.05 -0.04 1.67 1.45 1xqqA116 ARG 54 HD2 -0.06 0.01 0.00 -0.04 3.22 3.13 1xqqA116 ARG 54 HD3 -0.02 -0.04 0.04 -0.04 3.22 3.16 1xqqA116 THR 55 H -0.11 0.08 0.17 -0.55 8.28 7.87 1xqqA116 THR 55 HA -0.00 0.22 0.27 -0.75 4.39 4.13 1xqqA116 THR 55 HB -0.02 0.16 0.23 -0.04 4.32 4.64 1xqqA116 THR 55 HG23 -0.02 0.04 -0.09 -0.04 1.22 1.11 1xqqA116 LEU 56 H 0.01 0.64 0.26 -0.55 8.37 8.73 1xqqA116 LEU 56 HA 0.08 0.10 0.55 -0.75 4.35 4.32 1xqqA116 LEU 56 HB2 -0.02 0.11 0.12 -0.04 1.64 1.82 1xqqA116 LEU 56 HB3 -0.04 -0.02 0.06 -0.04 1.64 1.60 1xqqA116 LEU 56 HG -0.06 -0.04 -0.08 -0.04 1.64 1.42 1xqqA116 LEU 56 HD13 -0.01 -0.03 -0.23 -0.04 0.93 0.63 1xqqA116 LEU 56 HD23 -0.06 0.03 -0.18 -0.04 0.89 0.63 1xqqA116 SER 57 H -0.01 0.26 -0.03 -0.55 8.46 8.14 1xqqA116 SER 57 HA 0.00 0.13 0.50 -0.75 4.49 4.36 1xqqA116 SER 57 HB2 -0.01 0.09 0.02 -0.04 3.95 4.01 1xqqA116 SER 57 HB3 -0.02 -0.08 0.07 -0.04 3.93 3.86 1xqqA116 ASP 58 H -0.06 0.04 -0.12 -0.55 8.40 7.72 1xqqA116 ASP 58 HA -0.07 0.09 0.32 -0.75 4.63 4.21 1xqqA116 ASP 58 HB2 -0.12 -0.05 0.14 -0.04 2.71 2.63 1xqqA116 ASP 58 HB3 -0.27 0.10 0.14 -0.04 2.70 2.62 1xqqA116 TYR 59 H 0.01 0.15 -0.52 -0.55 8.29 7.38 1xqqA116 TYR 59 HA 0.06 0.07 0.32 -0.75 4.56 4.27 1xqqA116 TYR 59 HB2 -0.04 0.06 0.08 -0.04 3.06 3.12 1xqqA116 TYR 59 HB3 -0.02 -0.01 -0.07 -0.04 2.98 2.84 1xqqA116 TYR 59 HD2 0.02 0.07 -0.08 -0.04 7.15 7.12 1xqqA116 TYR 59 HE2 0.02 0.06 0.03 -0.04 6.85 6.91 1xqqA116 ASN 60 H 0.09 0.10 -0.77 -0.55 8.53 7.41 1xqqA116 ASN 60 HA 0.06 0.07 0.37 -0.75 4.76 4.51 1xqqA116 ASN 60 HB2 0.07 0.06 0.01 -0.04 2.88 2.98 1xqqA116 ASN 60 HB3 0.12 0.02 0.11 -0.04 2.79 3.00 1xqqA116 ASN 60 HD21 0.07 0.01 0.03 -0.04 7.03 7.10 1xqqA116 ASN 60 HD22 0.04 -0.06 -0.03 -0.04 7.74 7.65 1xqqA116 ILE 61 H 0.01 0.51 0.08 -0.55 8.25 8.30 1xqqA116 ILE 61 HA -0.10 0.07 0.64 -0.75 4.18 4.04 1xqqA116 ILE 61 HB -0.14 -0.04 0.03 -0.04 1.89 1.69 1xqqA116 ILE 61 HG12 -1.29 0.02 -0.09 -0.04 1.49 0.08 1xqqA116 ILE 61 HG13 -0.33 0.01 -0.39 -0.04 1.21 0.46 1xqqA116 ILE 61 HG23 -0.27 0.01 -0.14 -0.04 0.93 0.49 1xqqA116 ILE 61 HD13 -0.35 -0.03 -0.10 -0.04 0.88 0.37 1xqqA116 GLN 62 H -0.00 0.12 0.01 -0.55 8.47 8.05 1xqqA116 GLN 62 HA -0.02 0.15 0.69 -0.75 4.36 4.43 1xqqA116 GLN 62 HB2 0.03 0.04 -0.03 -0.04 2.15 2.14 1xqqA116 GLN 62 HB3 -0.01 -0.11 0.12 -0.04 2.02 1.98 1xqqA116 GLN 62 HG2 0.01 0.02 -0.13 -0.04 2.40 2.26 1xqqA116 GLN 62 HG3 0.05 0.05 -0.40 -0.04 2.39 2.05 1xqqA116 GLN 62 HE21 0.07 0.07 -0.08 -0.04 6.97 6.99 1xqqA116 GLN 62 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 1xqqA116 LYS 63 H -0.04 0.12 0.13 -0.55 8.42 8.07 1xqqA116 LYS 63 HA -0.12 0.19 0.44 -0.75 4.32 4.08 1xqqA116 LYS 63 HB2 -0.08 0.00 0.11 -0.04 1.87 1.86 1xqqA116 LYS 63 HB3 -0.06 -0.01 0.11 -0.04 1.79 1.80 1xqqA116 LYS 63 HG2 -0.03 -0.04 0.10 -0.04 1.46 1.45 1xqqA116 LYS 63 HG3 -0.05 0.03 -0.08 -0.04 1.46 1.32 1xqqA116 LYS 63 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 1xqqA116 LYS 63 HD3 -0.02 0.00 0.04 -0.04 1.68 1.65 1xqqA116 LYS 63 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1xqqA116 LYS 63 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1xqqA116 GLU 64 H -0.31 0.95 0.46 -0.55 8.60 9.15 1xqqA116 GLU 64 HA -1.09 0.02 0.23 -0.75 4.29 2.70 1xqqA116 GLU 64 HB2 -0.09 0.10 0.05 -0.04 2.09 2.11 1xqqA116 GLU 64 HB3 -0.09 -0.02 0.16 -0.04 1.99 1.99 1xqqA116 GLU 64 HG2 -0.08 0.00 0.00 -0.04 2.34 2.22 1xqqA116 GLU 64 HG3 -0.12 -0.10 -0.20 -0.04 2.34 1.88 1xqqA116 SER 65 H -0.27 0.13 -0.31 -0.55 8.46 7.46 1xqqA116 SER 65 HA 0.03 0.12 0.37 -0.75 4.49 4.25 1xqqA116 SER 65 HB2 -0.01 0.05 -0.25 -0.04 3.95 3.70 1xqqA116 SER 65 HB3 -0.06 0.02 -0.05 -0.04 3.93 3.80 1xqqA116 THR 66 H 0.16 0.17 0.16 -0.55 8.28 8.23 1xqqA116 THR 66 HA 0.21 0.28 0.93 -0.75 4.39 5.06 1xqqA116 THR 66 HB 0.23 -0.05 0.15 -0.04 4.32 4.61 1xqqA116 THR 66 HG23 0.25 0.01 -0.15 -0.04 1.22 1.29 1xqqA116 LEU 67 H 0.08 0.52 0.36 -0.55 8.37 8.79 1xqqA116 LEU 67 HA 0.01 0.12 0.85 -0.75 4.35 4.58 1xqqA116 LEU 67 HB2 0.01 0.00 0.09 -0.04 1.64 1.71 1xqqA116 LEU 67 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.55 1xqqA116 LEU 67 HG -0.11 0.02 -0.06 -0.04 1.64 1.45 1xqqA116 LEU 67 HD13 -0.14 -0.02 -0.13 -0.04 0.93 0.61 1xqqA116 LEU 67 HD23 -0.40 -0.01 -0.16 -0.04 0.89 0.28 1xqqA116 HIS 68 H 0.00 0.86 0.37 -0.55 8.41 9.09 1xqqA116 HIS 68 HA 0.03 0.24 1.02 -0.75 4.63 5.17 1xqqA116 HIS 68 HB2 0.03 -0.03 0.19 -0.04 3.26 3.41 1xqqA116 HIS 68 HB3 0.02 0.02 -0.05 -0.04 3.20 3.15 1xqqA116 HIS 68 HD2 0.06 0.05 -0.43 -0.04 6.97 6.61 1xqqA116 HIS 68 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71 1xqqA116 LEU 69 H 0.08 0.74 0.20 -0.55 8.37 8.84 1xqqA116 LEU 69 HA 0.04 0.06 0.50 -0.75 4.35 4.19 1xqqA116 LEU 69 HB2 0.04 -0.06 -0.14 -0.04 1.64 1.44 1xqqA116 LEU 69 HB3 0.03 0.04 -0.06 -0.04 1.64 1.61 1xqqA116 LEU 69 HG 0.02 -0.02 -0.24 -0.04 1.64 1.36 1xqqA116 LEU 69 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.76 1xqqA116 LEU 69 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 1xqqA116 VAL 70 H 0.03 0.77 0.36 -0.55 8.24 8.85 1xqqA116 VAL 70 HA 0.02 0.10 0.90 -0.75 4.13 4.40 1xqqA116 VAL 70 HB 0.03 0.02 -0.04 -0.04 2.12 2.08 1xqqA116 VAL 70 HG13 0.02 0.06 -0.01 -0.04 0.97 0.99 1xqqA116 VAL 70 HG23 0.06 0.02 -0.23 -0.04 0.95 0.76 1xqqA116 LEU 71 H 0.01 0.11 0.15 -0.55 8.37 8.10 1xqqA116 LEU 71 HA 0.01 0.32 1.00 -0.75 4.35 4.92 1xqqA116 LEU 71 HB2 0.01 -0.07 0.14 -0.04 1.64 1.67 1xqqA116 LEU 71 HB3 0.01 0.07 -0.04 -0.04 1.64 1.64 1xqqA116 LEU 71 HG 0.01 0.07 -0.04 -0.04 1.64 1.63 1xqqA116 LEU 71 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.68 1xqqA116 LEU 71 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 1xqqA116 ARG 72 H 0.01 0.63 0.27 -0.55 8.46 8.82 1xqqA116 ARG 72 HA 0.01 0.07 0.94 -0.75 4.34 4.60 1xqqA116 ARG 72 HB2 0.01 0.03 0.07 -0.04 1.90 1.97 1xqqA116 ARG 72 HB3 0.01 -0.08 -0.03 -0.04 1.80 1.66 1xqqA116 ARG 72 HG2 0.01 0.04 0.03 -0.04 1.67 1.70 1xqqA116 ARG 72 HG3 0.01 -0.00 -0.14 -0.04 1.67 1.50 1xqqA116 ARG 72 HD2 0.01 -0.08 -0.14 -0.04 3.22 2.97 1xqqA116 ARG 72 HD3 0.01 0.20 0.01 -0.04 3.22 3.40 1xqqA116 LEU 73 H 0.01 0.09 0.04 -0.55 8.37 7.97 1xqqA116 LEU 73 HA 0.00 0.17 0.77 -0.75 4.35 4.54 1xqqA116 LEU 73 HB2 0.00 0.01 0.03 -0.04 1.64 1.65 1xqqA116 LEU 73 HB3 0.00 0.09 0.10 -0.04 1.64 1.78 1xqqA116 LEU 73 HG 0.00 -0.12 0.14 -0.04 1.64 1.62 1xqqA116 LEU 73 HD13 0.00 0.03 -0.01 -0.04 0.93 0.91 1xqqA116 LEU 73 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1xqqA116 ARG 74 H 0.00 0.08 0.11 -0.55 8.46 8.10 1xqqA116 ARG 74 HA 0.00 0.13 0.51 -0.75 4.34 4.23 1xqqA116 ARG 74 HB2 0.00 -0.01 0.10 -0.04 1.90 1.95 1xqqA116 ARG 74 HB3 0.00 0.01 0.05 -0.04 1.80 1.83 1xqqA116 ARG 74 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 1xqqA116 ARG 74 HG3 0.00 0.01 0.03 -0.04 1.67 1.68 1xqqA116 ARG 74 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 1xqqA116 ARG 74 HD3 0.00 0.07 -0.08 -0.04 3.22 3.17 1xqqA116 GLY 75 H 0.00 0.16 0.06 -0.55 8.43 8.11 1xqqA116 GLY 75 HA2 0.00 -0.02 0.33 -0.51 4.01 3.82 1xqqA116 GLY 75 HA3 0.00 0.16 0.84 -0.51 4.01 4.50 1xqqA116 GLY 76 H 0.01 0.22 -0.21 -0.55 8.43 7.90 1xqqA116 GLY 76 HA2 0.01 0.13 0.44 -0.51 4.01 4.08 1xqqA116 GLY 76 HA3 0.01 0.05 0.05 -0.51 4.01 3.61