============================================================================= 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 -8.388 8.469 2.050 -99.200 -91.000 PHE 45 1.000 -5.555 -1.229 7.984 -99.200 -91.000 TYR 59 0.840 -3.332 -8.864 3.105 -99.200 -91.000 HIS 68 0.900 -0.141 4.291 8.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xqqA6 MET 1 HA -0.05 -0.14 0.28 -0.75 4.52 3.86 1xqqA6 MET 1 HB2 -0.04 -0.06 0.04 -0.04 2.15 2.05 1xqqA6 MET 1 HB3 -0.02 -0.03 0.07 -0.04 2.03 2.01 1xqqA6 MET 1 HG2 -0.01 -0.04 -0.06 -0.04 2.63 2.48 1xqqA6 MET 1 HG3 -0.02 0.03 -0.08 -0.04 2.56 2.45 1xqqA6 MET 1 HE3 0.01 -0.02 -0.20 -0.04 2.10 1.85 1xqqA6 GLN 2 H -0.09 0.06 0.13 -0.55 8.47 8.02 1xqqA6 GLN 2 HA -0.14 0.34 0.82 -0.75 4.36 4.63 1xqqA6 GLN 2 HB2 -0.28 -0.09 0.12 -0.04 2.15 1.87 1xqqA6 GLN 2 HB3 -0.32 0.06 0.05 -0.04 2.02 1.76 1xqqA6 GLN 2 HG2 -0.09 0.08 0.00 -0.04 2.40 2.35 1xqqA6 GLN 2 HG3 -0.09 -0.06 0.08 -0.04 2.39 2.29 1xqqA6 GLN 2 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.89 1xqqA6 GLN 2 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 1xqqA6 ILE 3 H -0.17 0.43 0.29 -0.55 8.25 8.24 1xqqA6 ILE 3 HA -0.26 0.11 0.85 -0.75 4.18 4.11 1xqqA6 ILE 3 HB -0.07 0.15 -0.02 -0.04 1.89 1.91 1xqqA6 ILE 3 HG12 -0.07 -0.02 -0.07 -0.04 1.49 1.29 1xqqA6 ILE 3 HG13 -0.06 -0.06 -0.16 -0.04 1.21 0.89 1xqqA6 ILE 3 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.66 1xqqA6 ILE 3 HD13 -0.02 -0.01 -0.17 -0.04 0.88 0.64 1xqqA6 PHE 4 H -0.03 0.84 0.25 -0.55 8.34 8.84 1xqqA6 PHE 4 HA -0.06 0.25 0.79 -0.75 4.62 4.86 1xqqA6 PHE 4 HB2 -0.10 0.10 0.06 -0.04 3.15 3.16 1xqqA6 PHE 4 HB3 -0.08 -0.05 -0.07 -0.04 3.06 2.82 1xqqA6 PHE 4 HD2 -0.04 0.12 -0.32 -0.04 7.28 6.99 1xqqA6 PHE 4 HE2 -0.02 0.04 -0.06 -0.04 7.38 7.30 1xqqA6 PHE 4 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 1xqqA6 VAL 5 H 0.07 0.75 0.33 -0.55 8.24 8.85 1xqqA6 VAL 5 HA -0.08 0.22 1.01 -0.75 4.13 4.53 1xqqA6 VAL 5 HB -0.01 -0.05 0.11 -0.04 2.12 2.13 1xqqA6 VAL 5 HG13 -0.04 -0.00 -0.21 -0.04 0.97 0.68 1xqqA6 VAL 5 HG23 -0.03 -0.01 -0.27 -0.04 0.95 0.60 1xqqA6 LYS 6 H -0.16 0.79 0.35 -0.55 8.42 8.85 1xqqA6 LYS 6 HA -0.05 0.28 1.11 -0.75 4.32 4.91 1xqqA6 LYS 6 HB2 -0.12 -0.08 0.01 -0.04 1.87 1.63 1xqqA6 LYS 6 HB3 -0.23 0.05 0.11 -0.04 1.79 1.68 1xqqA6 LYS 6 HG2 -0.01 0.18 -0.08 -0.04 1.46 1.51 1xqqA6 LYS 6 HG3 -0.04 -0.10 -0.19 -0.04 1.46 1.09 1xqqA6 LYS 6 HD2 0.04 0.02 -0.06 -0.04 1.69 1.65 1xqqA6 LYS 6 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 1xqqA6 LYS 6 HE2 -0.09 -0.03 -0.09 -0.04 2.99 2.75 1xqqA6 LYS 6 HE3 -0.12 -0.01 -0.06 -0.04 2.99 2.76 1xqqA6 THR 7 H -0.02 0.57 0.41 -0.55 8.28 8.70 1xqqA6 THR 7 HA 0.00 0.18 0.75 -0.75 4.39 4.57 1xqqA6 THR 7 HB -0.00 -0.10 0.22 -0.04 4.32 4.41 1xqqA6 THR 7 HG23 -0.01 0.07 -0.00 -0.04 1.22 1.24 1xqqA6 LEU 8 H 0.01 0.15 0.16 -0.55 8.37 8.14 1xqqA6 LEU 8 HA 0.02 0.22 0.64 -0.75 4.35 4.47 1xqqA6 LEU 8 HB2 0.00 -0.07 0.09 -0.04 1.64 1.63 1xqqA6 LEU 8 HB3 0.00 0.02 -0.00 -0.04 1.64 1.63 1xqqA6 LEU 8 HG 0.01 0.15 0.05 -0.04 1.64 1.81 1xqqA6 LEU 8 HD13 0.00 -0.07 0.07 -0.04 0.93 0.90 1xqqA6 LEU 8 HD23 0.01 0.00 0.05 -0.04 0.89 0.91 1xqqA6 THR 9 H 0.00 0.03 -0.03 -0.55 8.28 7.74 1xqqA6 THR 9 HA -0.00 0.21 0.77 -0.75 4.39 4.61 1xqqA6 THR 9 HB -0.00 0.05 0.08 -0.04 4.32 4.40 1xqqA6 THR 9 HG23 -0.00 -0.00 -0.00 -0.04 1.22 1.17 1xqqA6 GLY 10 H -0.00 -0.13 -0.27 -0.55 8.43 7.48 1xqqA6 GLY 10 HA2 -0.01 0.11 0.17 -0.51 4.01 3.77 1xqqA6 GLY 10 HA3 -0.01 0.18 0.50 -0.51 4.01 4.18 1xqqA6 LYS 11 H -0.01 -0.04 0.20 -0.55 8.42 8.01 1xqqA6 LYS 11 HA -0.02 0.22 1.00 -0.75 4.32 4.77 1xqqA6 LYS 11 HB2 -0.01 0.03 -0.14 -0.04 1.87 1.71 1xqqA6 LYS 11 HB3 -0.01 -0.08 0.05 -0.04 1.79 1.71 1xqqA6 LYS 11 HG2 -0.00 0.02 -0.30 -0.04 1.46 1.13 1xqqA6 LYS 11 HG3 -0.01 0.05 0.02 -0.04 1.46 1.48 1xqqA6 LYS 11 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 1xqqA6 LYS 11 HD3 -0.00 -0.02 -0.10 -0.04 1.68 1.52 1xqqA6 LYS 11 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1xqqA6 LYS 11 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1xqqA6 THR 12 H -0.03 0.24 0.11 -0.55 8.28 8.05 1xqqA6 THR 12 HA -0.03 0.23 1.00 -0.75 4.39 4.84 1xqqA6 THR 12 HB -0.09 0.01 0.11 -0.04 4.32 4.31 1xqqA6 THR 12 HG23 -0.14 -0.00 -0.23 -0.04 1.22 0.80 1xqqA6 ILE 13 H 0.02 0.64 0.26 -0.55 8.25 8.63 1xqqA6 ILE 13 HA 0.04 0.10 0.78 -0.75 4.18 4.34 1xqqA6 ILE 13 HB 0.01 0.00 0.09 -0.04 1.89 1.95 1xqqA6 ILE 13 HG12 0.01 0.02 -0.20 -0.04 1.49 1.28 1xqqA6 ILE 13 HG13 0.00 -0.01 -0.18 -0.04 1.21 0.99 1xqqA6 ILE 13 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 1xqqA6 ILE 13 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.78 1xqqA6 THR 14 H 0.06 0.20 0.15 -0.55 8.28 8.14 1xqqA6 THR 14 HA 0.03 0.23 0.88 -0.75 4.39 4.77 1xqqA6 THR 14 HB 0.03 -0.03 0.16 -0.04 4.32 4.44 1xqqA6 THR 14 HG23 -0.11 0.02 -0.08 -0.04 1.22 1.02 1xqqA6 LEU 15 H -0.05 0.55 0.27 -0.55 8.37 8.60 1xqqA6 LEU 15 HA -0.02 0.20 0.82 -0.75 4.35 4.59 1xqqA6 LEU 15 HB2 -0.03 -0.01 -0.03 -0.04 1.64 1.53 1xqqA6 LEU 15 HB3 -0.02 -0.07 0.06 -0.04 1.64 1.57 1xqqA6 LEU 15 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 1xqqA6 LEU 15 HD13 -0.00 0.03 -0.10 -0.04 0.93 0.81 1xqqA6 LEU 15 HD23 -0.01 -0.01 -0.23 -0.04 0.89 0.60 1xqqA6 GLU 16 H -0.02 0.22 0.03 -0.55 8.60 8.27 1xqqA6 GLU 16 HA -0.05 0.27 0.79 -0.75 4.29 4.54 1xqqA6 GLU 16 HB2 -0.02 -0.07 0.11 -0.04 2.09 2.07 1xqqA6 GLU 16 HB3 -0.03 0.10 -0.00 -0.04 1.99 2.02 1xqqA6 GLU 16 HG2 -0.04 0.03 -0.14 -0.04 2.34 2.15 1xqqA6 GLU 16 HG3 -0.03 -0.05 -0.31 -0.04 2.34 1.92 1xqqA6 VAL 17 H -0.04 0.54 0.08 -0.55 8.24 8.27 1xqqA6 VAL 17 HA -0.01 0.04 0.81 -0.75 4.13 4.22 1xqqA6 VAL 17 HB 0.00 -0.06 0.00 -0.04 2.12 2.03 1xqqA6 VAL 17 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 1xqqA6 VAL 17 HG23 -0.02 0.07 -0.25 -0.04 0.95 0.71 1xqqA6 GLU 18 H 0.00 0.18 0.23 -0.55 8.60 8.47 1xqqA6 GLU 18 HA -0.01 0.36 0.82 -0.75 4.29 4.71 1xqqA6 GLU 18 HB2 -0.00 -0.07 0.14 -0.04 2.09 2.13 1xqqA6 GLU 18 HB3 -0.00 -0.16 0.01 -0.04 1.99 1.80 1xqqA6 GLU 18 HG2 -0.01 0.07 -0.14 -0.04 2.34 2.22 1xqqA6 GLU 18 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.27 1xqqA6 PRO 19 HA 0.02 0.10 0.26 -0.51 4.44 4.31 1xqqA6 PRO 19 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 1xqqA6 PRO 19 HB3 0.01 0.05 0.03 -0.04 2.02 2.07 1xqqA6 PRO 19 HG2 0.00 0.06 0.05 -0.04 2.03 2.10 1xqqA6 PRO 19 HG3 0.01 0.14 -0.00 -0.04 2.03 2.13 1xqqA6 PRO 19 HD2 0.00 0.10 0.20 -0.04 3.68 3.94 1xqqA6 PRO 19 HD3 -0.00 0.29 0.15 -0.04 3.65 4.05 1xqqA6 SER 20 H 0.00 0.06 -0.55 -0.55 8.46 7.42 1xqqA6 SER 20 HA 0.00 0.07 0.49 -0.75 4.49 4.30 1xqqA6 SER 20 HB2 0.00 -0.00 0.04 -0.04 3.95 3.94 1xqqA6 SER 20 HB3 -0.00 0.03 0.08 -0.04 3.93 3.99 1xqqA6 ASP 21 H 0.01 0.46 -0.09 -0.55 8.40 8.23 1xqqA6 ASP 21 HA 0.01 0.06 0.40 -0.75 4.63 4.35 1xqqA6 ASP 21 HB2 0.01 0.15 0.20 -0.04 2.71 3.03 1xqqA6 ASP 21 HB3 0.01 -0.04 0.16 -0.04 2.70 2.80 1xqqA6 THR 22 H 0.02 0.08 0.24 -0.55 8.28 8.08 1xqqA6 THR 22 HA 0.05 0.23 1.00 -0.75 4.39 4.91 1xqqA6 THR 22 HB 0.04 0.29 0.08 -0.04 4.32 4.69 1xqqA6 THR 22 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1xqqA6 ILE 23 H 0.11 0.66 0.24 -0.55 8.25 8.70 1xqqA6 ILE 23 HA 0.05 -0.01 0.47 -0.75 4.18 3.94 1xqqA6 ILE 23 HB 0.13 0.21 0.06 -0.04 1.89 2.24 1xqqA6 ILE 23 HG12 0.23 -0.06 -0.14 -0.04 1.49 1.49 1xqqA6 ILE 23 HG13 0.18 0.06 -0.23 -0.04 1.21 1.19 1xqqA6 ILE 23 HG23 0.03 -0.01 -0.38 -0.04 0.93 0.52 1xqqA6 ILE 23 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.70 1xqqA6 GLU 24 H 0.04 0.36 -0.11 -0.55 8.60 8.34 1xqqA6 GLU 24 HA 0.02 0.08 0.51 -0.75 4.29 4.14 1xqqA6 GLU 24 HB2 0.03 0.06 0.02 -0.04 2.09 2.16 1xqqA6 GLU 24 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.91 1xqqA6 GLU 24 HG2 0.01 -0.00 -0.14 -0.04 2.34 2.17 1xqqA6 GLU 24 HG3 0.02 0.00 0.00 -0.04 2.34 2.32 1xqqA6 ASN 25 H 0.02 0.18 -0.21 -0.55 8.53 7.98 1xqqA6 ASN 25 HA 0.01 0.07 0.52 -0.75 4.76 4.60 1xqqA6 ASN 25 HB2 0.02 0.08 0.20 -0.04 2.88 3.14 1xqqA6 ASN 25 HB3 0.01 0.05 0.05 -0.04 2.79 2.85 1xqqA6 ASN 25 HD21 0.01 0.04 0.05 -0.04 7.03 7.08 1xqqA6 ASN 25 HD22 0.01 0.04 0.03 -0.04 7.74 7.77 1xqqA6 VAL 26 H 0.02 0.35 -0.09 -0.55 8.24 7.97 1xqqA6 VAL 26 HA 0.00 0.03 0.47 -0.75 4.13 3.88 1xqqA6 VAL 26 HB 0.01 0.11 -0.02 -0.04 2.12 2.17 1xqqA6 VAL 26 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.82 1xqqA6 VAL 26 HG23 0.02 0.03 -0.06 -0.04 0.95 0.89 1xqqA6 LYS 27 H 0.01 0.57 -0.13 -0.55 8.42 8.31 1xqqA6 LYS 27 HA 0.00 0.01 0.50 -0.75 4.32 4.07 1xqqA6 LYS 27 HB2 0.01 0.08 0.22 -0.04 1.87 2.14 1xqqA6 LYS 27 HB3 0.01 -0.04 0.05 -0.04 1.79 1.76 1xqqA6 LYS 27 HG2 0.00 -0.05 -0.03 -0.04 1.46 1.34 1xqqA6 LYS 27 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.40 1xqqA6 LYS 27 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.53 1xqqA6 LYS 27 HD3 0.01 -0.08 -0.13 -0.04 1.68 1.45 1xqqA6 LYS 27 HE2 0.01 -0.07 0.04 -0.04 2.99 2.93 1xqqA6 LYS 27 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 1xqqA6 ALA 28 H 0.01 0.51 -0.21 -0.55 8.40 8.16 1xqqA6 ALA 28 HA 0.00 0.01 0.51 -0.75 4.34 4.12 1xqqA6 ALA 28 HB3 0.01 0.04 0.13 -0.04 1.41 1.54 1xqqA6 LYS 29 H 0.00 0.57 0.06 -0.55 8.42 8.50 1xqqA6 LYS 29 HA 0.00 0.03 0.42 -0.75 4.32 4.02 1xqqA6 LYS 29 HB2 -0.00 0.09 0.20 -0.04 1.87 2.11 1xqqA6 LYS 29 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.71 1xqqA6 LYS 29 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.47 1xqqA6 LYS 29 HG3 0.00 0.11 0.10 -0.04 1.46 1.63 1xqqA6 LYS 29 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.56 1xqqA6 LYS 29 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.61 1xqqA6 LYS 29 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 1xqqA6 LYS 29 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1xqqA6 ILE 30 H -0.00 0.74 -0.12 -0.55 8.25 8.32 1xqqA6 ILE 30 HA -0.00 0.02 0.50 -0.75 4.18 3.95 1xqqA6 ILE 30 HB -0.00 0.08 0.10 -0.04 1.89 2.03 1xqqA6 ILE 30 HG12 -0.01 -0.04 -0.04 -0.04 1.49 1.37 1xqqA6 ILE 30 HG13 -0.00 0.03 -0.03 -0.04 1.21 1.16 1xqqA6 ILE 30 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1xqqA6 ILE 30 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.62 1xqqA6 GLN 31 H 0.00 0.61 -0.09 -0.55 8.47 8.44 1xqqA6 GLN 31 HA 0.00 -0.06 0.60 -0.75 4.36 4.14 1xqqA6 GLN 31 HB2 0.00 0.08 0.20 -0.04 2.15 2.40 1xqqA6 GLN 31 HB3 0.00 0.19 0.26 -0.04 2.02 2.44 1xqqA6 GLN 31 HG2 0.00 -0.03 -0.18 -0.04 2.40 2.15 1xqqA6 GLN 31 HG3 0.00 0.11 -0.18 -0.04 2.39 2.28 1xqqA6 GLN 31 HE21 0.00 0.02 -0.06 -0.04 6.97 6.90 1xqqA6 GLN 31 HE22 0.00 -0.07 0.02 -0.04 7.69 7.61 1xqqA6 ASP 32 H 0.00 0.49 -0.17 -0.55 8.40 8.18 1xqqA6 ASP 32 HA 0.00 0.10 0.62 -0.75 4.63 4.59 1xqqA6 ASP 32 HB2 0.00 -0.04 0.06 -0.04 2.71 2.69 1xqqA6 ASP 32 HB3 0.00 0.04 0.08 -0.04 2.70 2.77 1xqqA6 LYS 33 H 0.00 0.29 -0.20 -0.55 8.42 7.96 1xqqA6 LYS 33 HA 0.00 0.07 0.66 -0.75 4.32 4.30 1xqqA6 LYS 33 HB2 0.00 0.04 0.14 -0.04 1.87 2.01 1xqqA6 LYS 33 HB3 0.00 -0.02 0.23 -0.04 1.79 1.96 1xqqA6 LYS 33 HG2 0.00 -0.06 -0.02 -0.04 1.46 1.34 1xqqA6 LYS 33 HG3 0.00 -0.02 -0.19 -0.04 1.46 1.21 1xqqA6 LYS 33 HD2 0.00 0.04 0.09 -0.04 1.69 1.79 1xqqA6 LYS 33 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 1xqqA6 LYS 33 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 1xqqA6 LYS 33 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1xqqA6 GLU 34 H 0.00 0.67 0.08 -0.55 8.60 8.80 1xqqA6 GLU 34 HA -0.00 0.14 0.63 -0.75 4.29 4.30 1xqqA6 GLU 34 HB2 -0.00 0.13 0.11 -0.04 2.09 2.28 1xqqA6 GLU 34 HB3 -0.00 -0.07 -0.05 -0.04 1.99 1.83 1xqqA6 GLU 34 HG2 -0.00 -0.01 -0.07 -0.04 2.34 2.22 1xqqA6 GLU 34 HG3 -0.00 -0.07 -0.02 -0.04 2.34 2.21 1xqqA6 GLY 35 H 0.00 0.40 -0.03 -0.55 8.43 8.25 1xqqA6 GLY 35 HA2 0.00 0.25 0.33 -0.51 4.01 4.08 1xqqA6 GLY 35 HA3 0.00 0.09 0.51 -0.51 4.01 4.10 1xqqA6 ILE 36 H 0.00 0.07 -0.05 -0.55 8.25 7.73 1xqqA6 ILE 36 HA 0.00 0.19 0.64 -0.75 4.18 4.26 1xqqA6 ILE 36 HB 0.00 -0.04 -0.04 -0.04 1.89 1.77 1xqqA6 ILE 36 HG12 0.00 -0.01 -0.19 -0.04 1.49 1.25 1xqqA6 ILE 36 HG13 0.00 -0.04 -0.09 -0.04 1.21 1.04 1xqqA6 ILE 36 HG23 0.00 0.01 -0.07 -0.04 0.93 0.84 1xqqA6 ILE 36 HD13 0.00 0.02 -0.20 -0.04 0.88 0.66 1xqqA6 PRO 37 HA 0.00 0.16 0.47 -0.51 4.44 4.56 1xqqA6 PRO 37 HB2 0.00 -0.17 0.11 -0.04 2.28 2.18 1xqqA6 PRO 37 HB3 0.00 0.04 0.15 -0.04 2.02 2.18 1xqqA6 PRO 37 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 1xqqA6 PRO 37 HG3 0.00 0.12 0.08 -0.04 2.03 2.18 1xqqA6 PRO 37 HD2 0.00 0.04 0.26 -0.04 3.68 3.94 1xqqA6 PRO 37 HD3 0.00 0.39 0.27 -0.04 3.65 4.27 1xqqA6 PRO 38 HA 0.00 0.15 0.01 -0.51 4.44 4.09 1xqqA6 PRO 38 HB2 0.01 0.02 0.06 -0.04 2.28 2.32 1xqqA6 PRO 38 HB3 0.01 0.10 0.00 -0.04 2.02 2.09 1xqqA6 PRO 38 HG2 0.01 -0.00 0.01 -0.04 2.03 2.00 1xqqA6 PRO 38 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 1xqqA6 PRO 38 HD2 0.00 0.10 0.20 -0.04 3.68 3.94 1xqqA6 PRO 38 HD3 0.00 0.23 0.24 -0.04 3.65 4.08 1xqqA6 ASP 39 H 0.01 0.07 -0.20 -0.55 8.40 7.73 1xqqA6 ASP 39 HA 0.01 0.16 0.69 -0.75 4.63 4.73 1xqqA6 ASP 39 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 1xqqA6 ASP 39 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 1xqqA6 GLN 40 H 0.00 0.21 -0.23 -0.55 8.47 7.92 1xqqA6 GLN 40 HA 0.00 0.08 0.74 -0.75 4.36 4.43 1xqqA6 GLN 40 HB2 0.00 0.19 0.12 -0.04 2.15 2.42 1xqqA6 GLN 40 HB3 0.00 -0.08 0.03 -0.04 2.02 1.93 1xqqA6 GLN 40 HG2 0.00 -0.04 -0.04 -0.04 2.40 2.28 1xqqA6 GLN 40 HG3 0.00 0.03 0.05 -0.04 2.39 2.43 1xqqA6 GLN 40 HE21 0.00 0.02 -0.10 -0.04 6.97 6.85 1xqqA6 GLN 40 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1xqqA6 GLN 41 H 0.00 0.11 -0.21 -0.55 8.47 7.83 1xqqA6 GLN 41 HA 0.00 0.09 0.53 -0.75 4.36 4.23 1xqqA6 GLN 41 HB2 0.00 0.04 0.05 -0.04 2.15 2.20 1xqqA6 GLN 41 HB3 0.00 -0.02 -0.08 -0.04 2.02 1.87 1xqqA6 GLN 41 HG2 0.00 -0.03 -0.10 -0.04 2.40 2.22 1xqqA6 GLN 41 HG3 0.00 0.15 -0.26 -0.04 2.39 2.24 1xqqA6 GLN 41 HE21 0.00 0.34 -0.17 -0.04 6.97 7.10 1xqqA6 GLN 41 HE22 0.00 0.23 0.07 -0.04 7.69 7.94 1xqqA6 ARG 42 H 0.00 0.63 0.26 -0.55 8.46 8.80 1xqqA6 ARG 42 HA -0.00 0.09 0.64 -0.75 4.34 4.32 1xqqA6 ARG 42 HB2 0.00 0.08 -0.31 -0.04 1.90 1.64 1xqqA6 ARG 42 HB3 0.00 0.04 -0.15 -0.04 1.80 1.65 1xqqA6 ARG 42 HG2 -0.00 -0.00 -0.35 -0.04 1.67 1.27 1xqqA6 ARG 42 HG3 0.00 -0.01 -0.09 -0.04 1.67 1.53 1xqqA6 ARG 42 HD2 0.00 0.00 -0.23 -0.04 3.22 2.95 1xqqA6 ARG 42 HD3 0.00 -0.04 -0.19 -0.04 3.22 2.95 1xqqA6 LEU 43 H -0.01 0.22 0.10 -0.55 8.37 8.14 1xqqA6 LEU 43 HA -0.01 0.29 0.96 -0.75 4.35 4.83 1xqqA6 LEU 43 HB2 -0.04 0.05 0.15 -0.04 1.64 1.76 1xqqA6 LEU 43 HB3 -0.05 0.02 -0.05 -0.04 1.64 1.52 1xqqA6 LEU 43 HG -0.01 -0.05 -0.18 -0.04 1.64 1.36 1xqqA6 LEU 43 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1xqqA6 LEU 43 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.69 1xqqA6 ILE 44 H 0.01 0.84 0.31 -0.55 8.25 8.86 1xqqA6 ILE 44 HA 0.01 0.08 0.93 -0.75 4.18 4.44 1xqqA6 ILE 44 HB 0.04 -0.07 -0.19 -0.04 1.89 1.64 1xqqA6 ILE 44 HG12 0.03 0.07 -0.19 -0.04 1.49 1.37 1xqqA6 ILE 44 HG13 0.08 -0.03 -0.16 -0.04 1.21 1.05 1xqqA6 ILE 44 HG23 0.01 -0.03 -0.49 -0.04 0.93 0.38 1xqqA6 ILE 44 HD13 -0.01 -0.01 -0.40 -0.04 0.88 0.41 1xqqA6 PHE 45 H 0.17 0.37 0.23 -0.55 8.34 8.55 1xqqA6 PHE 45 HA 0.04 0.15 0.93 -0.75 4.62 4.99 1xqqA6 PHE 45 HB2 -0.02 0.04 0.18 -0.04 3.15 3.31 1xqqA6 PHE 45 HB3 0.02 -0.19 0.17 -0.04 3.06 3.02 1xqqA6 PHE 45 HD2 0.01 -0.05 -0.10 -0.04 7.28 7.11 1xqqA6 PHE 45 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.31 1xqqA6 PHE 45 HZ 0.03 -0.04 0.00 -0.04 7.32 7.27 1xqqA6 ALA 46 H 0.26 -0.15 0.23 -0.55 8.40 8.18 1xqqA6 ALA 46 HA 0.03 0.20 0.58 -0.75 4.34 4.40 1xqqA6 ALA 46 HB3 0.17 0.03 -0.00 -0.04 1.41 1.56 1xqqA6 GLY 47 H 0.09 -0.23 0.26 -0.55 8.43 8.00 1xqqA6 GLY 47 HA2 0.00 0.19 0.40 -0.51 4.01 4.09 1xqqA6 GLY 47 HA3 0.02 0.05 0.29 -0.51 4.01 3.85 1xqqA6 LYS 48 H 0.07 -0.18 0.27 -0.55 8.42 8.02 1xqqA6 LYS 48 HA 0.02 0.22 0.97 -0.75 4.32 4.78 1xqqA6 LYS 48 HB2 0.04 -0.09 0.13 -0.04 1.87 1.91 1xqqA6 LYS 48 HB3 0.03 0.10 -0.05 -0.04 1.79 1.82 1xqqA6 LYS 48 HG2 0.02 0.06 0.07 -0.04 1.46 1.57 1xqqA6 LYS 48 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.40 1xqqA6 LYS 48 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 1xqqA6 LYS 48 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1xqqA6 LYS 48 HE2 0.01 0.01 0.01 -0.04 2.99 2.99 1xqqA6 LYS 48 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1xqqA6 GLN 49 H 0.01 0.16 0.11 -0.55 8.47 8.21 1xqqA6 GLN 49 HA -0.01 0.14 0.48 -0.75 4.36 4.22 1xqqA6 GLN 49 HB2 0.01 0.01 0.05 -0.04 2.15 2.17 1xqqA6 GLN 49 HB3 0.01 -0.04 0.13 -0.04 2.02 2.09 1xqqA6 GLN 49 HG2 0.00 -0.03 -0.26 -0.04 2.40 2.07 1xqqA6 GLN 49 HG3 -0.00 0.06 -0.08 -0.04 2.39 2.33 1xqqA6 GLN 49 HE21 0.02 -0.08 -0.06 -0.04 6.97 6.81 1xqqA6 GLN 49 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1xqqA6 LEU 50 H -0.08 0.87 0.40 -0.55 8.37 9.01 1xqqA6 LEU 50 HA -0.59 0.02 0.56 -0.75 4.35 3.59 1xqqA6 LEU 50 HB2 -0.13 0.03 0.07 -0.04 1.64 1.57 1xqqA6 LEU 50 HB3 -0.37 -0.03 -0.06 -0.04 1.64 1.14 1xqqA6 LEU 50 HG -0.09 -0.06 -0.14 -0.04 1.64 1.30 1xqqA6 LEU 50 HD13 0.00 0.02 -0.31 -0.04 0.93 0.60 1xqqA6 LEU 50 HD23 -0.47 0.00 -0.09 -0.04 0.89 0.28 1xqqA6 GLU 51 H 0.10 0.17 0.18 -0.55 8.60 8.49 1xqqA6 GLU 51 HA 0.04 0.15 0.41 -0.75 4.29 4.14 1xqqA6 GLU 51 HB2 0.16 -0.06 0.04 -0.04 2.09 2.19 1xqqA6 GLU 51 HB3 0.07 -0.04 0.07 -0.04 1.99 2.05 1xqqA6 GLU 51 HG2 0.04 0.00 -0.30 -0.04 2.34 2.04 1xqqA6 GLU 51 HG3 0.11 0.16 0.06 -0.04 2.34 2.64 1xqqA6 ASP 52 H 0.06 0.23 0.15 -0.55 8.40 8.29 1xqqA6 ASP 52 HA 0.06 -0.03 0.26 -0.75 4.63 4.17 1xqqA6 ASP 52 HB2 0.04 -0.00 0.13 -0.04 2.71 2.83 1xqqA6 ASP 52 HB3 0.03 -0.01 -0.02 -0.04 2.70 2.66 1xqqA6 GLY 53 H 0.06 0.13 -0.08 -0.55 8.43 8.00 1xqqA6 GLY 53 HA2 0.03 0.03 0.11 -0.51 4.01 3.67 1xqqA6 GLY 53 HA3 0.02 0.05 0.29 -0.51 4.01 3.86 1xqqA6 ARG 54 H 0.08 0.15 -0.47 -0.55 8.46 7.66 1xqqA6 ARG 54 HA -0.05 0.07 0.46 -0.75 4.34 4.07 1xqqA6 ARG 54 HB2 -0.24 0.07 -0.06 -0.04 1.90 1.64 1xqqA6 ARG 54 HB3 -0.28 -0.02 0.07 -0.04 1.80 1.53 1xqqA6 ARG 54 HG2 -0.06 0.01 -0.08 -0.04 1.67 1.50 1xqqA6 ARG 54 HG3 0.01 -0.09 -0.05 -0.04 1.67 1.51 1xqqA6 ARG 54 HD2 -0.06 -0.00 -0.02 -0.04 3.22 3.10 1xqqA6 ARG 54 HD3 -0.40 0.04 -0.04 -0.04 3.22 2.78 1xqqA6 THR 55 H -0.09 0.08 0.21 -0.55 8.28 7.94 1xqqA6 THR 55 HA 0.02 0.19 0.76 -0.75 4.39 4.60 1xqqA6 THR 55 HB 0.00 0.32 0.15 -0.04 4.32 4.76 1xqqA6 THR 55 HG23 -0.02 0.02 0.05 -0.04 1.22 1.24 1xqqA6 LEU 56 H 0.06 0.72 0.26 -0.55 8.37 8.87 1xqqA6 LEU 56 HA 0.21 0.02 0.58 -0.75 4.35 4.40 1xqqA6 LEU 56 HB2 0.05 0.04 0.03 -0.04 1.64 1.72 1xqqA6 LEU 56 HB3 0.10 0.00 0.05 -0.04 1.64 1.75 1xqqA6 LEU 56 HG 0.06 0.09 -0.19 -0.04 1.64 1.56 1xqqA6 LEU 56 HD13 0.03 0.01 -0.18 -0.04 0.93 0.76 1xqqA6 LEU 56 HD23 0.12 -0.01 -0.21 -0.04 0.89 0.75 1xqqA6 SER 57 H 0.01 0.51 -0.00 -0.55 8.46 8.44 1xqqA6 SER 57 HA 0.01 0.07 0.57 -0.75 4.49 4.39 1xqqA6 SER 57 HB2 0.00 0.11 0.04 -0.04 3.95 4.06 1xqqA6 SER 57 HB3 -0.02 -0.01 0.02 -0.04 3.93 3.89 1xqqA6 ASP 58 H -0.08 0.15 -0.29 -0.55 8.40 7.63 1xqqA6 ASP 58 HA -0.10 0.12 0.44 -0.75 4.63 4.34 1xqqA6 ASP 58 HB2 -0.40 0.12 0.08 -0.04 2.71 2.47 1xqqA6 ASP 58 HB3 -0.25 0.01 0.10 -0.04 2.70 2.52 1xqqA6 TYR 59 H -0.02 0.27 -0.31 -0.55 8.29 7.68 1xqqA6 TYR 59 HA -0.00 0.13 0.58 -0.75 4.56 4.51 1xqqA6 TYR 59 HB2 0.04 0.02 0.02 -0.04 3.06 3.11 1xqqA6 TYR 59 HB3 0.04 -0.01 -0.01 -0.04 2.98 2.95 1xqqA6 TYR 59 HD2 0.02 0.02 -0.09 -0.04 7.15 7.06 1xqqA6 TYR 59 HE2 0.02 0.10 -0.04 -0.04 6.85 6.90 1xqqA6 ASN 60 H 0.06 0.16 -0.39 -0.55 8.53 7.82 1xqqA6 ASN 60 HA 0.04 0.07 0.31 -0.75 4.76 4.42 1xqqA6 ASN 60 HB2 -0.00 0.05 0.18 -0.04 2.88 3.06 1xqqA6 ASN 60 HB3 0.01 -0.07 0.14 -0.04 2.79 2.82 1xqqA6 ASN 60 HD21 -0.00 -0.02 0.05 -0.04 7.03 7.02 1xqqA6 ASN 60 HD22 -0.01 -0.05 -0.00 -0.04 7.74 7.63 1xqqA6 ILE 61 H 0.12 0.35 -0.06 -0.55 8.25 8.11 1xqqA6 ILE 61 HA 0.15 0.04 0.66 -0.75 4.18 4.28 1xqqA6 ILE 61 HB 0.13 -0.08 0.11 -0.04 1.89 2.01 1xqqA6 ILE 61 HG12 0.33 0.05 -0.12 -0.04 1.49 1.71 1xqqA6 ILE 61 HG13 0.21 -0.02 -0.26 -0.04 1.21 1.10 1xqqA6 ILE 61 HG23 0.16 0.02 -0.15 -0.04 0.93 0.92 1xqqA6 ILE 61 HD13 0.12 -0.03 -0.08 -0.04 0.88 0.85 1xqqA6 GLN 62 H 0.10 0.14 0.16 -0.55 8.47 8.32 1xqqA6 GLN 62 HA 0.03 0.10 0.36 -0.75 4.36 4.10 1xqqA6 GLN 62 HB2 0.06 0.02 0.09 -0.04 2.15 2.29 1xqqA6 GLN 62 HB3 0.03 -0.09 0.14 -0.04 2.02 2.06 1xqqA6 GLN 62 HG2 0.03 0.21 0.06 -0.04 2.40 2.65 1xqqA6 GLN 62 HG3 0.02 -0.02 0.03 -0.04 2.39 2.38 1xqqA6 GLN 62 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 1xqqA6 GLN 62 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1xqqA6 LYS 63 H 0.01 0.09 0.11 -0.55 8.42 8.08 1xqqA6 LYS 63 HA -0.04 0.12 0.34 -0.75 4.32 3.98 1xqqA6 LYS 63 HB2 -0.01 -0.01 0.14 -0.04 1.87 1.94 1xqqA6 LYS 63 HB3 -0.00 -0.02 0.13 -0.04 1.79 1.85 1xqqA6 LYS 63 HG2 -0.03 0.04 -0.20 -0.04 1.46 1.22 1xqqA6 LYS 63 HG3 -0.06 -0.02 0.07 -0.04 1.46 1.40 1xqqA6 LYS 63 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1xqqA6 LYS 63 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1xqqA6 LYS 63 HE2 -0.02 0.01 0.05 -0.04 2.99 2.99 1xqqA6 LYS 63 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.96 1xqqA6 GLU 64 H -0.14 0.73 0.36 -0.55 8.60 9.00 1xqqA6 GLU 64 HA -0.45 0.03 0.27 -0.75 4.29 3.39 1xqqA6 GLU 64 HB2 0.03 0.14 -0.10 -0.04 2.09 2.12 1xqqA6 GLU 64 HB3 0.20 -0.03 0.20 -0.04 1.99 2.31 1xqqA6 GLU 64 HG2 -0.27 -0.01 -0.00 -0.04 2.34 2.02 1xqqA6 GLU 64 HG3 -0.14 -0.04 -0.01 -0.04 2.34 2.10 1xqqA6 SER 65 H -0.02 0.19 -0.11 -0.55 8.46 7.97 1xqqA6 SER 65 HA 0.11 0.07 0.50 -0.75 4.49 4.41 1xqqA6 SER 65 HB2 0.04 -0.06 -0.07 -0.04 3.95 3.82 1xqqA6 SER 65 HB3 0.03 0.06 -0.12 -0.04 3.93 3.85 1xqqA6 THR 66 H -0.01 0.14 0.19 -0.55 8.28 8.05 1xqqA6 THR 66 HA -0.01 0.08 0.67 -0.75 4.39 4.37 1xqqA6 THR 66 HB -0.15 -0.01 0.18 -0.04 4.32 4.29 1xqqA6 THR 66 HG23 -0.31 0.00 -0.12 -0.04 1.22 0.76 1xqqA6 LEU 67 H -0.20 0.55 0.40 -0.55 8.37 8.58 1xqqA6 LEU 67 HA -0.53 0.24 1.08 -0.75 4.35 4.39 1xqqA6 LEU 67 HB2 -0.15 -0.09 0.02 -0.04 1.64 1.38 1xqqA6 LEU 67 HB3 -0.18 0.04 0.03 -0.04 1.64 1.49 1xqqA6 LEU 67 HG -0.13 0.11 -0.14 -0.04 1.64 1.44 1xqqA6 LEU 67 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.66 1xqqA6 LEU 67 HD23 -0.30 0.01 -0.19 -0.04 0.89 0.38 1xqqA6 HIS 68 H -0.08 0.65 0.29 -0.55 8.41 8.73 1xqqA6 HIS 68 HA -0.06 0.17 0.87 -0.75 4.63 4.85 1xqqA6 HIS 68 HB2 -0.06 -0.04 -0.04 -0.04 3.26 3.08 1xqqA6 HIS 68 HB3 -0.04 0.05 -0.11 -0.04 3.20 3.06 1xqqA6 HIS 68 HD2 -0.04 0.03 -0.07 -0.04 6.97 6.85 1xqqA6 HIS 68 HE1 -0.05 -0.05 -0.01 -0.04 7.75 7.60 1xqqA6 LEU 69 H 0.01 0.75 0.36 -0.55 8.37 8.94 1xqqA6 LEU 69 HA 0.00 0.17 1.07 -0.75 4.35 4.83 1xqqA6 LEU 69 HB2 -0.02 -0.05 -0.04 -0.04 1.64 1.50 1xqqA6 LEU 69 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.60 1xqqA6 LEU 69 HG 0.00 0.04 -0.24 -0.04 1.64 1.40 1xqqA6 LEU 69 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.78 1xqqA6 LEU 69 HD23 -0.00 -0.04 -0.10 -0.04 0.89 0.72 1xqqA6 VAL 70 H 0.01 0.84 0.39 -0.55 8.24 8.94 1xqqA6 VAL 70 HA 0.01 0.04 0.67 -0.75 4.13 4.10 1xqqA6 VAL 70 HB 0.01 0.01 -0.10 -0.04 2.12 2.00 1xqqA6 VAL 70 HG13 0.00 0.01 -0.22 -0.04 0.97 0.71 1xqqA6 VAL 70 HG23 0.01 -0.01 -0.29 -0.04 0.95 0.62 1xqqA6 LEU 71 H 0.00 0.19 0.01 -0.55 8.37 8.03 1xqqA6 LEU 71 HA 0.00 0.31 0.94 -0.75 4.35 4.85 1xqqA6 LEU 71 HB2 0.00 0.23 -0.02 -0.04 1.64 1.82 1xqqA6 LEU 71 HB3 0.00 -0.14 0.06 -0.04 1.64 1.52 1xqqA6 LEU 71 HG 0.00 -0.08 -0.25 -0.04 1.64 1.27 1xqqA6 LEU 71 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 1xqqA6 LEU 71 HD23 0.00 0.07 -0.17 -0.04 0.89 0.75 1xqqA6 ARG 72 H 0.00 0.60 0.23 -0.55 8.46 8.74 1xqqA6 ARG 72 HA 0.00 0.07 0.18 -0.75 4.34 3.84 1xqqA6 ARG 72 HB2 0.00 0.19 0.14 -0.04 1.90 2.19 1xqqA6 ARG 72 HB3 0.00 -0.20 0.24 -0.04 1.80 1.80 1xqqA6 ARG 72 HG2 0.00 -0.06 -0.08 -0.04 1.67 1.48 1xqqA6 ARG 72 HG3 0.00 0.00 -0.03 -0.04 1.67 1.61 1xqqA6 ARG 72 HD2 0.00 0.10 0.04 -0.04 3.22 3.32 1xqqA6 ARG 72 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 1xqqA6 LEU 73 H 0.00 -0.02 0.06 -0.55 8.37 7.87 1xqqA6 LEU 73 HA 0.00 0.16 0.73 -0.75 4.35 4.49 1xqqA6 LEU 73 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 1xqqA6 LEU 73 HB3 0.00 -0.05 0.00 -0.04 1.64 1.55 1xqqA6 LEU 73 HG 0.00 -0.01 -0.18 -0.04 1.64 1.41 1xqqA6 LEU 73 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1xqqA6 LEU 73 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1xqqA6 ARG 74 H 0.00 -0.00 -0.08 -0.55 8.46 7.83 1xqqA6 ARG 74 HA -0.00 0.11 0.67 -0.75 4.34 4.36 1xqqA6 ARG 74 HB2 0.00 -0.03 0.16 -0.04 1.90 1.99 1xqqA6 ARG 74 HB3 0.00 0.04 0.09 -0.04 1.80 1.89 1xqqA6 ARG 74 HG2 0.00 -0.07 0.02 -0.04 1.67 1.59 1xqqA6 ARG 74 HG3 0.00 0.03 0.02 -0.04 1.67 1.67 1xqqA6 ARG 74 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 1xqqA6 ARG 74 HD3 0.00 0.02 -0.13 -0.04 3.22 3.08 1xqqA6 GLY 75 H -0.00 0.47 -0.01 -0.55 8.43 8.34 1xqqA6 GLY 75 HA2 -0.00 -0.06 0.31 -0.51 4.01 3.75 1xqqA6 GLY 75 HA3 -0.00 0.13 0.79 -0.51 4.01 4.42 1xqqA6 GLY 76 H -0.00 0.05 0.03 -0.55 8.43 7.96 1xqqA6 GLY 76 HA2 -0.01 0.09 0.06 -0.51 4.01 3.65 1xqqA6 GLY 76 HA3 -0.00 0.15 0.33 -0.51 4.01 3.97