============================================================================= 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 -5.437 10.465 3.012 -99.200 -91.000 PHE 45 1.000 -6.120 -0.647 7.554 -99.200 -91.000 TYR 59 0.840 -5.955 -8.257 2.952 -99.200 -91.000 HIS 68 0.900 1.143 2.684 10.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xqqA121 MET 1 HA -0.05 -0.07 0.18 -0.75 4.52 3.82 1xqqA121 MET 1 HB2 -0.06 -0.07 0.11 -0.04 2.15 2.09 1xqqA121 MET 1 HB3 -0.04 -0.02 0.06 -0.04 2.03 1.99 1xqqA121 MET 1 HG2 -0.08 0.00 -0.46 -0.04 2.63 2.05 1xqqA121 MET 1 HG3 -0.06 -0.05 -0.20 -0.04 2.56 2.21 1xqqA121 MET 1 HE3 -0.07 0.02 -0.31 -0.04 2.10 1.70 1xqqA121 GLN 2 H -0.10 0.11 0.17 -0.55 8.47 8.10 1xqqA121 GLN 2 HA -0.14 0.28 1.05 -0.75 4.36 4.80 1xqqA121 GLN 2 HB2 -0.19 -0.07 0.11 -0.04 2.15 1.96 1xqqA121 GLN 2 HB3 -0.22 0.07 0.01 -0.04 2.02 1.84 1xqqA121 GLN 2 HG2 -0.06 0.03 -0.07 -0.04 2.40 2.26 1xqqA121 GLN 2 HG3 -0.07 -0.05 0.03 -0.04 2.39 2.26 1xqqA121 GLN 2 HE21 -0.05 0.03 -0.12 -0.04 6.97 6.79 1xqqA121 GLN 2 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1xqqA121 ILE 3 H -0.20 0.62 0.33 -0.55 8.25 8.45 1xqqA121 ILE 3 HA -0.38 0.04 0.91 -0.75 4.18 3.99 1xqqA121 ILE 3 HB -0.09 0.12 0.10 -0.04 1.89 1.97 1xqqA121 ILE 3 HG12 -0.10 0.04 -0.05 -0.04 1.49 1.34 1xqqA121 ILE 3 HG13 -0.07 -0.03 -0.50 -0.04 1.21 0.57 1xqqA121 ILE 3 HG23 -0.12 -0.01 -0.38 -0.04 0.93 0.38 1xqqA121 ILE 3 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.59 1xqqA121 PHE 4 H 0.00 0.66 0.24 -0.55 8.34 8.69 1xqqA121 PHE 4 HA 0.01 0.24 0.72 -0.75 4.62 4.83 1xqqA121 PHE 4 HB2 0.02 0.09 -0.16 -0.04 3.15 3.07 1xqqA121 PHE 4 HB3 0.02 -0.01 -0.11 -0.04 3.06 2.93 1xqqA121 PHE 4 HD2 0.01 0.12 -0.27 -0.04 7.28 7.10 1xqqA121 PHE 4 HE2 0.01 0.01 -0.09 -0.04 7.38 7.27 1xqqA121 PHE 4 HZ 0.01 -0.00 -0.08 -0.04 7.32 7.20 1xqqA121 VAL 5 H 0.12 0.51 0.29 -0.55 8.24 8.62 1xqqA121 VAL 5 HA 0.10 0.16 0.98 -0.75 4.13 4.61 1xqqA121 VAL 5 HB 0.06 -0.04 0.14 -0.04 2.12 2.23 1xqqA121 VAL 5 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 1xqqA121 VAL 5 HG23 0.03 -0.00 -0.12 -0.04 0.95 0.82 1xqqA121 LYS 6 H 0.12 0.84 0.32 -0.55 8.42 9.15 1xqqA121 LYS 6 HA 0.07 0.28 1.24 -0.75 4.32 5.15 1xqqA121 LYS 6 HB2 0.10 -0.07 0.04 -0.04 1.87 1.90 1xqqA121 LYS 6 HB3 0.17 -0.03 0.07 -0.04 1.79 1.95 1xqqA121 LYS 6 HG2 0.04 0.16 -0.10 -0.04 1.46 1.51 1xqqA121 LYS 6 HG3 0.03 -0.02 -0.23 -0.04 1.46 1.20 1xqqA121 LYS 6 HD2 0.03 -0.04 -0.10 -0.04 1.69 1.54 1xqqA121 LYS 6 HD3 0.06 -0.01 -0.08 -0.04 1.68 1.61 1xqqA121 LYS 6 HE2 -0.00 0.03 -0.12 -0.04 2.99 2.86 1xqqA121 LYS 6 HE3 -0.00 -0.03 -0.22 -0.04 2.99 2.69 1xqqA121 THR 7 H 0.04 0.54 0.31 -0.55 8.28 8.63 1xqqA121 THR 7 HA 0.03 0.20 0.79 -0.75 4.39 4.66 1xqqA121 THR 7 HB 0.02 -0.09 0.17 -0.04 4.32 4.37 1xqqA121 THR 7 HG23 0.03 0.05 -0.04 -0.04 1.22 1.22 1xqqA121 LEU 8 H 0.00 0.01 0.16 -0.55 8.37 8.00 1xqqA121 LEU 8 HA -0.03 0.14 0.49 -0.75 4.35 4.20 1xqqA121 LEU 8 HB2 -0.01 0.16 0.21 -0.04 1.64 1.96 1xqqA121 LEU 8 HB3 -0.00 -0.06 0.08 -0.04 1.64 1.61 1xqqA121 LEU 8 HG -0.01 0.04 -0.12 -0.04 1.64 1.51 1xqqA121 LEU 8 HD13 -0.03 0.01 0.09 -0.04 0.93 0.95 1xqqA121 LEU 8 HD23 -0.01 -0.02 0.06 -0.04 0.89 0.87 1xqqA121 THR 9 H -0.00 -0.07 -0.08 -0.55 8.28 7.58 1xqqA121 THR 9 HA -0.00 0.08 0.43 -0.75 4.39 4.14 1xqqA121 THR 9 HB 0.00 -0.15 0.02 -0.04 4.32 4.15 1xqqA121 THR 9 HG23 0.00 0.03 -0.20 -0.04 1.22 1.01 1xqqA121 GLY 10 H 0.00 -0.11 -0.18 -0.55 8.43 7.60 1xqqA121 GLY 10 HA2 -0.00 0.13 0.12 -0.51 4.01 3.75 1xqqA121 GLY 10 HA3 -0.01 0.16 0.76 -0.51 4.01 4.42 1xqqA121 LYS 11 H 0.01 0.05 0.21 -0.55 8.42 8.13 1xqqA121 LYS 11 HA 0.00 0.15 0.80 -0.75 4.32 4.52 1xqqA121 LYS 11 HB2 0.02 -0.12 0.03 -0.04 1.87 1.75 1xqqA121 LYS 11 HB3 0.02 0.08 -0.12 -0.04 1.79 1.73 1xqqA121 LYS 11 HG2 0.01 0.06 -0.08 -0.04 1.46 1.41 1xqqA121 LYS 11 HG3 0.01 0.04 -0.44 -0.04 1.46 1.02 1xqqA121 LYS 11 HD2 0.01 -0.08 -0.11 -0.04 1.69 1.47 1xqqA121 LYS 11 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 1xqqA121 LYS 11 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1xqqA121 LYS 11 HE3 0.01 0.01 -0.08 -0.04 2.99 2.88 1xqqA121 THR 12 H 0.01 0.24 0.13 -0.55 8.28 8.10 1xqqA121 THR 12 HA 0.05 0.26 1.11 -0.75 4.39 5.05 1xqqA121 THR 12 HB -0.04 -0.02 0.11 -0.04 4.32 4.32 1xqqA121 THR 12 HG23 -0.01 0.03 -0.16 -0.04 1.22 1.04 1xqqA121 ILE 13 H 0.09 0.63 0.25 -0.55 8.25 8.68 1xqqA121 ILE 13 HA 0.08 0.17 1.02 -0.75 4.18 4.69 1xqqA121 ILE 13 HB 0.05 0.03 -0.01 -0.04 1.89 1.92 1xqqA121 ILE 13 HG12 0.05 0.11 0.09 -0.04 1.49 1.71 1xqqA121 ILE 13 HG13 0.06 -0.09 0.14 -0.04 1.21 1.28 1xqqA121 ILE 13 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 1xqqA121 ILE 13 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 1xqqA121 THR 14 H 0.09 0.17 0.11 -0.55 8.28 8.10 1xqqA121 THR 14 HA 0.11 0.23 0.79 -0.75 4.39 4.77 1xqqA121 THR 14 HB 0.06 -0.02 0.10 -0.04 4.32 4.42 1xqqA121 THR 14 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.07 1xqqA121 LEU 15 H -0.08 0.69 0.37 -0.55 8.37 8.81 1xqqA121 LEU 15 HA -0.02 0.12 0.90 -0.75 4.35 4.59 1xqqA121 LEU 15 HB2 -0.04 -0.02 0.05 -0.04 1.64 1.59 1xqqA121 LEU 15 HB3 -0.03 0.00 -0.08 -0.04 1.64 1.50 1xqqA121 LEU 15 HG 0.01 0.01 -0.26 -0.04 1.64 1.36 1xqqA121 LEU 15 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.79 1xqqA121 LEU 15 HD23 0.00 0.03 -0.14 -0.04 0.89 0.74 1xqqA121 GLU 16 H -0.03 0.19 0.14 -0.55 8.60 8.35 1xqqA121 GLU 16 HA -0.07 0.22 0.94 -0.75 4.29 4.63 1xqqA121 GLU 16 HB2 -0.04 -0.03 0.01 -0.04 2.09 2.00 1xqqA121 GLU 16 HB3 -0.03 -0.04 0.14 -0.04 1.99 2.03 1xqqA121 GLU 16 HG2 -0.03 -0.00 -0.43 -0.04 2.34 1.84 1xqqA121 GLU 16 HG3 -0.04 0.07 -0.17 -0.04 2.34 2.16 1xqqA121 VAL 17 H -0.05 0.77 0.26 -0.55 8.24 8.67 1xqqA121 VAL 17 HA -0.03 0.07 0.80 -0.75 4.13 4.21 1xqqA121 VAL 17 HB -0.03 -0.07 0.08 -0.04 2.12 2.06 1xqqA121 VAL 17 HG13 -0.03 -0.02 -0.28 -0.04 0.97 0.60 1xqqA121 VAL 17 HG23 -0.05 0.03 -0.21 -0.04 0.95 0.68 1xqqA121 GLU 18 H -0.02 0.05 0.22 -0.55 8.60 8.30 1xqqA121 GLU 18 HA -0.03 0.33 0.85 -0.75 4.29 4.69 1xqqA121 GLU 18 HB2 -0.02 0.05 0.13 -0.04 2.09 2.21 1xqqA121 GLU 18 HB3 -0.02 -0.16 0.09 -0.04 1.99 1.86 1xqqA121 GLU 18 HG2 -0.01 0.00 0.05 -0.04 2.34 2.34 1xqqA121 GLU 18 HG3 -0.02 -0.06 0.13 -0.04 2.34 2.35 1xqqA121 PRO 19 HA -0.03 0.19 0.66 -0.51 4.44 4.75 1xqqA121 PRO 19 HB2 -0.02 -0.07 0.04 -0.04 2.28 2.19 1xqqA121 PRO 19 HB3 -0.03 0.19 0.03 -0.04 2.02 2.16 1xqqA121 PRO 19 HG2 -0.02 -0.00 0.04 -0.04 2.03 2.01 1xqqA121 PRO 19 HG3 -0.02 0.11 0.06 -0.04 2.03 2.13 1xqqA121 PRO 19 HD2 -0.02 0.09 0.24 -0.04 3.68 3.94 1xqqA121 PRO 19 HD3 -0.03 0.34 0.15 -0.04 3.65 4.07 1xqqA121 SER 20 H -0.02 0.09 -0.30 -0.55 8.46 7.69 1xqqA121 SER 20 HA -0.01 0.06 0.69 -0.75 4.49 4.47 1xqqA121 SER 20 HB2 -0.01 0.02 -0.03 -0.04 3.95 3.88 1xqqA121 SER 20 HB3 -0.01 0.03 0.08 -0.04 3.93 3.98 1xqqA121 ASP 21 H -0.01 0.24 -0.36 -0.55 8.40 7.72 1xqqA121 ASP 21 HA -0.00 0.07 0.73 -0.75 4.63 4.67 1xqqA121 ASP 21 HB2 -0.02 0.17 0.13 -0.04 2.71 2.95 1xqqA121 ASP 21 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.72 1xqqA121 THR 22 H 0.00 0.05 0.13 -0.55 8.28 7.92 1xqqA121 THR 22 HA 0.02 0.36 0.46 -0.75 4.39 4.47 1xqqA121 THR 22 HB 0.02 0.05 0.11 -0.04 4.32 4.46 1xqqA121 THR 22 HG23 0.01 0.02 -0.25 -0.04 1.22 0.96 1xqqA121 ILE 23 H 0.04 0.45 0.17 -0.55 8.25 8.36 1xqqA121 ILE 23 HA 0.00 0.12 0.38 -0.75 4.18 3.93 1xqqA121 ILE 23 HB 0.03 0.02 -0.06 -0.04 1.89 1.83 1xqqA121 ILE 23 HG12 0.09 0.15 -0.01 -0.04 1.49 1.68 1xqqA121 ILE 23 HG13 0.08 0.11 -0.29 -0.04 1.21 1.07 1xqqA121 ILE 23 HG23 -0.01 0.03 -0.05 -0.04 0.93 0.86 1xqqA121 ILE 23 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.62 1xqqA121 GLU 24 H 0.01 0.27 0.03 -0.55 8.60 8.37 1xqqA121 GLU 24 HA 0.01 0.12 0.74 -0.75 4.29 4.41 1xqqA121 GLU 24 HB2 0.01 0.11 0.04 -0.04 2.09 2.22 1xqqA121 GLU 24 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1xqqA121 GLU 24 HG2 0.01 -0.03 0.02 -0.04 2.34 2.29 1xqqA121 GLU 24 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1xqqA121 ASN 25 H 0.00 0.16 -0.44 -0.55 8.53 7.70 1xqqA121 ASN 25 HA -0.00 0.13 0.49 -0.75 4.76 4.62 1xqqA121 ASN 25 HB2 -0.00 -0.09 0.09 -0.04 2.88 2.84 1xqqA121 ASN 25 HB3 -0.00 0.18 0.06 -0.04 2.79 2.99 1xqqA121 ASN 25 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 1xqqA121 ASN 25 HD22 -0.00 0.05 0.02 -0.04 7.74 7.77 1xqqA121 VAL 26 H -0.00 0.22 -0.31 -0.55 8.24 7.60 1xqqA121 VAL 26 HA -0.01 0.06 0.29 -0.75 4.13 3.71 1xqqA121 VAL 26 HB -0.01 0.08 0.13 -0.04 2.12 2.28 1xqqA121 VAL 26 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 1xqqA121 VAL 26 HG23 -0.02 0.04 -0.07 -0.04 0.95 0.86 1xqqA121 LYS 27 H 0.00 0.36 -0.26 -0.55 8.42 7.97 1xqqA121 LYS 27 HA 0.01 0.03 0.30 -0.75 4.32 3.90 1xqqA121 LYS 27 HB2 0.01 0.02 0.18 -0.04 1.87 2.04 1xqqA121 LYS 27 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.69 1xqqA121 LYS 27 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 1xqqA121 LYS 27 HG3 0.01 0.05 0.09 -0.04 1.46 1.56 1xqqA121 LYS 27 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.59 1xqqA121 LYS 27 HD3 0.01 -0.07 0.03 -0.04 1.68 1.60 1xqqA121 LYS 27 HE2 0.01 0.22 0.10 -0.04 2.99 3.28 1xqqA121 LYS 27 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 1xqqA121 ALA 28 H 0.00 0.54 -0.22 -0.55 8.40 8.17 1xqqA121 ALA 28 HA 0.00 0.03 0.61 -0.75 4.34 4.23 1xqqA121 ALA 28 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 1xqqA121 LYS 29 H 0.00 0.64 -0.03 -0.55 8.42 8.47 1xqqA121 LYS 29 HA 0.00 0.03 0.56 -0.75 4.32 4.15 1xqqA121 LYS 29 HB2 -0.00 0.06 0.10 -0.04 1.87 1.99 1xqqA121 LYS 29 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.76 1xqqA121 LYS 29 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.42 1xqqA121 LYS 29 HG3 -0.00 0.15 0.06 -0.04 1.46 1.62 1xqqA121 LYS 29 HD2 -0.01 -0.04 -0.10 -0.04 1.69 1.49 1xqqA121 LYS 29 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.58 1xqqA121 LYS 29 HE2 -0.01 0.26 0.07 -0.04 2.99 3.27 1xqqA121 LYS 29 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.95 1xqqA121 ILE 30 H 0.01 0.58 -0.10 -0.55 8.25 8.19 1xqqA121 ILE 30 HA 0.01 -0.02 0.58 -0.75 4.18 4.00 1xqqA121 ILE 30 HB 0.01 0.12 0.01 -0.04 1.89 1.99 1xqqA121 ILE 30 HG12 0.02 -0.05 -0.05 -0.04 1.49 1.37 1xqqA121 ILE 30 HG13 0.01 0.26 0.02 -0.04 1.21 1.46 1xqqA121 ILE 30 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 1xqqA121 ILE 30 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.70 1xqqA121 GLN 31 H 0.01 0.30 -0.37 -0.55 8.47 7.86 1xqqA121 GLN 31 HA 0.01 -0.08 0.63 -0.75 4.36 4.16 1xqqA121 GLN 31 HB2 0.01 0.09 0.14 -0.04 2.15 2.35 1xqqA121 GLN 31 HB3 0.00 0.06 0.17 -0.04 2.02 2.21 1xqqA121 GLN 31 HG2 0.00 0.01 -0.21 -0.04 2.40 2.16 1xqqA121 GLN 31 HG3 0.00 -0.01 -0.10 -0.04 2.39 2.24 1xqqA121 GLN 31 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 1xqqA121 GLN 31 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.59 1xqqA121 ASP 32 H 0.00 0.26 -0.35 -0.55 8.40 7.77 1xqqA121 ASP 32 HA 0.00 0.05 0.27 -0.75 4.63 4.20 1xqqA121 ASP 32 HB2 0.00 0.12 0.18 -0.04 2.71 2.97 1xqqA121 ASP 32 HB3 0.00 -0.01 0.21 -0.04 2.70 2.86 1xqqA121 LYS 33 H 0.01 0.54 0.10 -0.55 8.42 8.51 1xqqA121 LYS 33 HA 0.01 0.03 0.44 -0.75 4.32 4.04 1xqqA121 LYS 33 HB2 0.01 0.02 0.20 -0.04 1.87 2.06 1xqqA121 LYS 33 HB3 0.01 -0.05 0.15 -0.04 1.79 1.87 1xqqA121 LYS 33 HG2 0.01 0.01 -0.01 -0.04 1.46 1.44 1xqqA121 LYS 33 HG3 0.01 -0.02 0.07 -0.04 1.46 1.49 1xqqA121 LYS 33 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1xqqA121 LYS 33 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1xqqA121 LYS 33 HE2 0.01 -0.03 0.05 -0.04 2.99 2.99 1xqqA121 LYS 33 HE3 0.02 0.13 0.04 -0.04 2.99 3.14 1xqqA121 GLU 34 H 0.01 0.32 -0.10 -0.55 8.60 8.28 1xqqA121 GLU 34 HA 0.01 0.12 0.48 -0.75 4.29 4.15 1xqqA121 GLU 34 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 1xqqA121 GLU 34 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.88 1xqqA121 GLU 34 HG2 0.02 -0.03 -0.14 -0.04 2.34 2.15 1xqqA121 GLU 34 HG3 0.02 -0.07 -0.05 -0.04 2.34 2.20 1xqqA121 GLY 35 H 0.01 0.28 -0.06 -0.55 8.43 8.11 1xqqA121 GLY 35 HA2 0.01 0.20 0.29 -0.51 4.01 4.00 1xqqA121 GLY 35 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 1xqqA121 ILE 36 H 0.01 0.14 -0.13 -0.55 8.25 7.72 1xqqA121 ILE 36 HA 0.01 0.14 0.53 -0.75 4.18 4.10 1xqqA121 ILE 36 HB 0.01 -0.07 -0.06 -0.04 1.89 1.73 1xqqA121 ILE 36 HG12 0.01 0.05 -0.15 -0.04 1.49 1.36 1xqqA121 ILE 36 HG13 0.01 0.01 -0.23 -0.04 1.21 0.96 1xqqA121 ILE 36 HG23 0.01 0.02 -0.14 -0.04 0.93 0.77 1xqqA121 ILE 36 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 1xqqA121 PRO 37 HA 0.01 0.16 0.26 -0.51 4.44 4.35 1xqqA121 PRO 37 HB2 0.00 -0.10 0.02 -0.04 2.28 2.16 1xqqA121 PRO 37 HB3 0.00 -0.00 0.07 -0.04 2.02 2.06 1xqqA121 PRO 37 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1xqqA121 PRO 37 HG3 0.00 0.08 0.04 -0.04 2.03 2.11 1xqqA121 PRO 37 HD2 0.00 0.05 0.25 -0.04 3.68 3.94 1xqqA121 PRO 37 HD3 0.00 0.47 0.20 -0.04 3.65 4.28 1xqqA121 PRO 38 HA 0.01 0.15 0.09 -0.51 4.44 4.17 1xqqA121 PRO 38 HB2 0.01 -0.01 0.04 -0.04 2.28 2.27 1xqqA121 PRO 38 HB3 0.01 -0.00 0.03 -0.04 2.02 2.01 1xqqA121 PRO 38 HG2 0.00 0.01 0.01 -0.04 2.03 2.02 1xqqA121 PRO 38 HG3 0.01 0.22 -0.03 -0.04 2.03 2.19 1xqqA121 PRO 38 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 1xqqA121 PRO 38 HD3 0.01 0.28 0.24 -0.04 3.65 4.13 1xqqA121 ASP 39 H 0.01 0.15 -0.06 -0.55 8.40 7.95 1xqqA121 ASP 39 HA 0.01 0.12 0.43 -0.75 4.63 4.44 1xqqA121 ASP 39 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 1xqqA121 ASP 39 HB3 0.01 -0.02 0.08 -0.04 2.70 2.72 1xqqA121 GLN 40 H 0.01 0.20 -0.41 -0.55 8.47 7.72 1xqqA121 GLN 40 HA 0.01 0.14 0.58 -0.75 4.36 4.33 1xqqA121 GLN 40 HB2 0.00 0.03 0.19 -0.04 2.15 2.34 1xqqA121 GLN 40 HB3 0.00 -0.09 -0.02 -0.04 2.02 1.88 1xqqA121 GLN 40 HG2 0.01 0.02 -0.02 -0.04 2.40 2.36 1xqqA121 GLN 40 HG3 0.01 0.01 -0.22 -0.04 2.39 2.15 1xqqA121 GLN 40 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 1xqqA121 GLN 40 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1xqqA121 GLN 41 H 0.01 0.27 -0.28 -0.55 8.47 7.92 1xqqA121 GLN 41 HA 0.01 0.10 0.81 -0.75 4.36 4.53 1xqqA121 GLN 41 HB2 0.01 0.04 0.04 -0.04 2.15 2.20 1xqqA121 GLN 41 HB3 0.01 -0.04 -0.03 -0.04 2.02 1.93 1xqqA121 GLN 41 HG2 0.01 -0.04 -0.11 -0.04 2.40 2.21 1xqqA121 GLN 41 HG3 0.01 0.15 -0.13 -0.04 2.39 2.38 1xqqA121 GLN 41 HE21 0.01 0.30 -0.35 -0.04 6.97 6.88 1xqqA121 GLN 41 HE22 0.01 0.11 0.00 -0.04 7.69 7.77 1xqqA121 ARG 42 H 0.01 0.55 0.23 -0.55 8.46 8.70 1xqqA121 ARG 42 HA 0.01 0.20 0.82 -0.75 4.34 4.62 1xqqA121 ARG 42 HB2 0.01 0.04 -0.35 -0.04 1.90 1.56 1xqqA121 ARG 42 HB3 0.01 -0.05 -0.17 -0.04 1.80 1.55 1xqqA121 ARG 42 HG2 0.01 -0.02 -0.32 -0.04 1.67 1.30 1xqqA121 ARG 42 HG3 0.01 0.01 -0.08 -0.04 1.67 1.57 1xqqA121 ARG 42 HD2 0.01 0.00 -0.18 -0.04 3.22 3.01 1xqqA121 ARG 42 HD3 0.01 -0.01 -0.12 -0.04 3.22 3.06 1xqqA121 LEU 43 H 0.01 0.26 0.15 -0.55 8.37 8.24 1xqqA121 LEU 43 HA 0.04 0.31 1.07 -0.75 4.35 5.01 1xqqA121 LEU 43 HB2 -0.01 -0.06 0.06 -0.04 1.64 1.60 1xqqA121 LEU 43 HB3 0.01 0.05 -0.09 -0.04 1.64 1.57 1xqqA121 LEU 43 HG 0.02 -0.06 -0.35 -0.04 1.64 1.20 1xqqA121 LEU 43 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1xqqA121 LEU 43 HD23 0.03 0.03 -0.16 -0.04 0.89 0.75 1xqqA121 ILE 44 H 0.07 0.88 0.40 -0.55 8.25 9.06 1xqqA121 ILE 44 HA 0.03 0.25 0.83 -0.75 4.18 4.52 1xqqA121 ILE 44 HB 0.12 -0.04 0.08 -0.04 1.89 2.01 1xqqA121 ILE 44 HG12 0.05 0.04 -0.22 -0.04 1.49 1.32 1xqqA121 ILE 44 HG13 0.05 -0.01 -0.18 -0.04 1.21 1.03 1xqqA121 ILE 44 HG23 0.04 -0.02 -0.34 -0.04 0.93 0.58 1xqqA121 ILE 44 HD13 0.02 0.01 -0.34 -0.04 0.88 0.53 1xqqA121 PHE 45 H 0.06 0.66 0.19 -0.55 8.34 8.69 1xqqA121 PHE 45 HA -0.09 0.11 0.54 -0.75 4.62 4.42 1xqqA121 PHE 45 HB2 -0.10 0.03 0.01 -0.04 3.15 3.05 1xqqA121 PHE 45 HB3 -0.12 -0.01 0.08 -0.04 3.06 2.96 1xqqA121 PHE 45 HD2 -0.06 0.02 -0.03 -0.04 7.28 7.17 1xqqA121 PHE 45 HE2 -0.03 0.02 -0.12 -0.04 7.38 7.21 1xqqA121 PHE 45 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 1xqqA121 ALA 46 H -0.75 0.22 0.09 -0.55 8.40 7.41 1xqqA121 ALA 46 HA -0.35 0.07 0.39 -0.75 4.34 3.69 1xqqA121 ALA 46 HB3 -0.20 0.04 0.16 -0.04 1.41 1.37 1xqqA121 GLY 47 H -0.05 0.16 0.29 -0.55 8.43 8.28 1xqqA121 GLY 47 HA2 -0.01 0.19 0.66 -0.51 4.01 4.33 1xqqA121 GLY 47 HA3 -0.01 -0.02 0.37 -0.51 4.01 3.84 1xqqA121 LYS 48 H 0.01 0.64 0.19 -0.55 8.42 8.70 1xqqA121 LYS 48 HA 0.03 0.11 0.74 -0.75 4.32 4.44 1xqqA121 LYS 48 HB2 0.03 0.03 0.10 -0.04 1.87 1.98 1xqqA121 LYS 48 HB3 0.06 0.04 0.03 -0.04 1.79 1.88 1xqqA121 LYS 48 HG2 0.07 0.02 0.01 -0.04 1.46 1.52 1xqqA121 LYS 48 HG3 0.06 -0.12 0.03 -0.04 1.46 1.38 1xqqA121 LYS 48 HD2 0.19 0.01 0.01 -0.04 1.69 1.86 1xqqA121 LYS 48 HD3 0.11 -0.01 0.02 -0.04 1.68 1.75 1xqqA121 LYS 48 HE2 0.17 -0.04 0.03 -0.04 2.99 3.11 1xqqA121 LYS 48 HE3 0.18 -0.01 0.00 -0.04 2.99 3.11 1xqqA121 GLN 49 H 0.02 0.16 0.18 -0.55 8.47 8.28 1xqqA121 GLN 49 HA -0.01 0.26 0.92 -0.75 4.36 4.77 1xqqA121 GLN 49 HB2 0.02 -0.03 0.14 -0.04 2.15 2.24 1xqqA121 GLN 49 HB3 0.01 0.01 -0.07 -0.04 2.02 1.94 1xqqA121 GLN 49 HG2 0.01 0.05 -0.04 -0.04 2.40 2.37 1xqqA121 GLN 49 HG3 0.01 0.01 -0.10 -0.04 2.39 2.27 1xqqA121 GLN 49 HE21 0.01 0.02 -0.07 -0.04 6.97 6.89 1xqqA121 GLN 49 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1xqqA121 LEU 50 H -0.07 0.50 0.15 -0.55 8.37 8.41 1xqqA121 LEU 50 HA -0.28 0.06 0.52 -0.75 4.35 3.90 1xqqA121 LEU 50 HB2 -0.15 -0.03 0.06 -0.04 1.64 1.48 1xqqA121 LEU 50 HB3 -0.44 0.02 -0.05 -0.04 1.64 1.12 1xqqA121 LEU 50 HG -0.46 -0.00 -0.13 -0.04 1.64 1.01 1xqqA121 LEU 50 HD13 -0.67 -0.01 -0.30 -0.04 0.93 -0.09 1xqqA121 LEU 50 HD23 -0.07 0.01 -0.30 -0.04 0.89 0.49 1xqqA121 GLU 51 H 0.27 0.15 0.18 -0.55 8.60 8.66 1xqqA121 GLU 51 HA 0.06 0.08 0.56 -0.75 4.29 4.24 1xqqA121 GLU 51 HB2 0.11 0.11 0.14 -0.04 2.09 2.41 1xqqA121 GLU 51 HB3 0.12 -0.02 0.08 -0.04 1.99 2.14 1xqqA121 GLU 51 HG2 0.05 -0.14 -0.05 -0.04 2.34 2.16 1xqqA121 GLU 51 HG3 0.05 0.04 0.09 -0.04 2.34 2.48 1xqqA121 ASP 52 H 0.04 0.19 0.18 -0.55 8.40 8.26 1xqqA121 ASP 52 HA 0.03 0.09 0.18 -0.75 4.63 4.17 1xqqA121 ASP 52 HB2 0.02 -0.03 0.10 -0.04 2.71 2.77 1xqqA121 ASP 52 HB3 0.02 0.02 0.02 -0.04 2.70 2.71 1xqqA121 GLY 53 H 0.03 0.13 -0.05 -0.55 8.43 7.99 1xqqA121 GLY 53 HA2 0.02 0.06 0.72 -0.51 4.01 4.30 1xqqA121 GLY 53 HA3 0.02 0.04 0.37 -0.51 4.01 3.93 1xqqA121 ARG 54 H 0.08 0.42 -0.21 -0.55 8.46 8.20 1xqqA121 ARG 54 HA -0.01 0.07 0.55 -0.75 4.34 4.20 1xqqA121 ARG 54 HB2 0.20 0.12 0.03 -0.04 1.90 2.21 1xqqA121 ARG 54 HB3 -0.14 0.04 0.01 -0.04 1.80 1.67 1xqqA121 ARG 54 HG2 -0.04 0.03 -0.07 -0.04 1.67 1.54 1xqqA121 ARG 54 HG3 0.03 -0.12 -0.13 -0.04 1.67 1.41 1xqqA121 ARG 54 HD2 -0.28 0.02 -0.01 -0.04 3.22 2.91 1xqqA121 ARG 54 HD3 -0.20 0.03 -0.02 -0.04 3.22 2.99 1xqqA121 THR 55 H -0.02 0.12 0.16 -0.55 8.28 7.99 1xqqA121 THR 55 HA 0.02 0.20 0.27 -0.75 4.39 4.12 1xqqA121 THR 55 HB -0.01 0.14 0.21 -0.04 4.32 4.62 1xqqA121 THR 55 HG23 -0.01 0.04 0.02 -0.04 1.22 1.23 1xqqA121 LEU 56 H 0.02 0.66 0.21 -0.55 8.37 8.71 1xqqA121 LEU 56 HA 0.09 0.03 0.54 -0.75 4.35 4.25 1xqqA121 LEU 56 HB2 -0.01 0.07 0.25 -0.04 1.64 1.90 1xqqA121 LEU 56 HB3 -0.04 0.00 0.06 -0.04 1.64 1.62 1xqqA121 LEU 56 HG 0.00 0.06 -0.07 -0.04 1.64 1.59 1xqqA121 LEU 56 HD13 -0.04 0.01 -0.11 -0.04 0.93 0.75 1xqqA121 LEU 56 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 1xqqA121 SER 57 H -0.01 0.55 0.05 -0.55 8.46 8.51 1xqqA121 SER 57 HA -0.02 0.09 0.35 -0.75 4.49 4.16 1xqqA121 SER 57 HB2 -0.02 0.02 -0.02 -0.04 3.95 3.89 1xqqA121 SER 57 HB3 -0.02 -0.02 -0.02 -0.04 3.93 3.83 1xqqA121 ASP 58 H -0.03 0.06 -0.31 -0.55 8.40 7.57 1xqqA121 ASP 58 HA -0.07 0.08 0.39 -0.75 4.63 4.27 1xqqA121 ASP 58 HB2 -0.09 -0.10 0.13 -0.04 2.71 2.61 1xqqA121 ASP 58 HB3 -0.23 0.09 0.09 -0.04 2.70 2.61 1xqqA121 TYR 59 H -0.01 0.34 -0.21 -0.55 8.29 7.87 1xqqA121 TYR 59 HA -0.01 0.06 0.37 -0.75 4.56 4.23 1xqqA121 TYR 59 HB2 -0.06 0.07 0.07 -0.04 3.06 3.11 1xqqA121 TYR 59 HB3 -0.06 -0.03 -0.04 -0.04 2.98 2.81 1xqqA121 TYR 59 HD2 -0.00 0.07 -0.07 -0.04 7.15 7.11 1xqqA121 TYR 59 HE2 0.01 0.03 -0.04 -0.04 6.85 6.80 1xqqA121 ASN 60 H 0.03 0.11 -0.73 -0.55 8.53 7.40 1xqqA121 ASN 60 HA -0.01 0.02 0.25 -0.75 4.76 4.27 1xqqA121 ASN 60 HB2 0.01 0.10 -0.15 -0.04 2.88 2.80 1xqqA121 ASN 60 HB3 0.02 0.00 0.20 -0.04 2.79 2.97 1xqqA121 ASN 60 HD21 0.02 -0.01 0.02 -0.04 7.03 7.03 1xqqA121 ASN 60 HD22 0.01 -0.05 -0.00 -0.04 7.74 7.65 1xqqA121 ILE 61 H -0.06 0.42 -0.05 -0.55 8.25 8.01 1xqqA121 ILE 61 HA -0.31 0.00 0.63 -0.75 4.18 3.75 1xqqA121 ILE 61 HB -0.14 -0.06 0.02 -0.04 1.89 1.67 1xqqA121 ILE 61 HG12 -0.11 0.06 -0.04 -0.04 1.49 1.35 1xqqA121 ILE 61 HG13 -0.27 -0.05 -0.06 -0.04 1.21 0.79 1xqqA121 ILE 61 HG23 -0.29 0.01 -0.19 -0.04 0.93 0.43 1xqqA121 ILE 61 HD13 -0.82 0.02 -0.18 -0.04 0.88 -0.14 1xqqA121 GLN 62 H -0.11 0.13 0.13 -0.55 8.47 8.07 1xqqA121 GLN 62 HA -0.04 0.09 0.58 -0.75 4.36 4.24 1xqqA121 GLN 62 HB2 0.01 -0.00 0.01 -0.04 2.15 2.13 1xqqA121 GLN 62 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.04 1xqqA121 GLN 62 HG2 -0.01 -0.01 -0.08 -0.04 2.40 2.26 1xqqA121 GLN 62 HG3 -0.01 0.17 -0.06 -0.04 2.39 2.45 1xqqA121 GLN 62 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1xqqA121 GLN 62 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 1xqqA121 LYS 63 H -0.03 0.10 0.12 -0.55 8.42 8.05 1xqqA121 LYS 63 HA -0.08 0.11 0.46 -0.75 4.32 4.06 1xqqA121 LYS 63 HB2 -0.06 0.04 0.15 -0.04 1.87 1.95 1xqqA121 LYS 63 HB3 -0.05 -0.01 0.13 -0.04 1.79 1.83 1xqqA121 LYS 63 HG2 -0.01 -0.04 0.08 -0.04 1.46 1.45 1xqqA121 LYS 63 HG3 -0.01 0.03 -0.14 -0.04 1.46 1.31 1xqqA121 LYS 63 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.65 1xqqA121 LYS 63 HD3 -0.02 0.01 0.05 -0.04 1.68 1.68 1xqqA121 LYS 63 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1xqqA121 LYS 63 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1xqqA121 GLU 64 H -0.14 0.54 0.39 -0.55 8.60 8.85 1xqqA121 GLU 64 HA -0.15 0.03 0.33 -0.75 4.29 3.74 1xqqA121 GLU 64 HB2 0.08 0.12 0.11 -0.04 2.09 2.36 1xqqA121 GLU 64 HB3 0.25 -0.03 0.19 -0.04 1.99 2.35 1xqqA121 GLU 64 HG2 -0.02 0.03 0.03 -0.04 2.34 2.34 1xqqA121 GLU 64 HG3 0.00 -0.04 -0.16 -0.04 2.34 2.09 1xqqA121 SER 65 H 0.01 0.16 -0.20 -0.55 8.46 7.88 1xqqA121 SER 65 HA 0.16 0.21 1.00 -0.75 4.49 5.11 1xqqA121 SER 65 HB2 0.08 0.08 -0.09 -0.04 3.95 3.97 1xqqA121 SER 65 HB3 0.07 -0.03 -0.02 -0.04 3.93 3.91 1xqqA121 THR 66 H 0.17 0.14 0.18 -0.55 8.28 8.23 1xqqA121 THR 66 HA 0.20 0.30 0.83 -0.75 4.39 4.97 1xqqA121 THR 66 HB 0.02 -0.04 0.16 -0.04 4.32 4.42 1xqqA121 THR 66 HG23 0.04 -0.01 -0.24 -0.04 1.22 0.97 1xqqA121 LEU 67 H 0.12 0.76 0.49 -0.55 8.37 9.19 1xqqA121 LEU 67 HA 0.17 0.13 1.06 -0.75 4.35 4.96 1xqqA121 LEU 67 HB2 0.07 -0.07 0.09 -0.04 1.64 1.69 1xqqA121 LEU 67 HB3 0.09 0.11 -0.15 -0.04 1.64 1.65 1xqqA121 LEU 67 HG 0.19 0.05 -0.01 -0.04 1.64 1.82 1xqqA121 LEU 67 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.62 1xqqA121 LEU 67 HD23 -0.04 -0.02 -0.15 -0.04 0.89 0.64 1xqqA121 HIS 68 H 0.08 0.41 0.32 -0.55 8.41 8.67 1xqqA121 HIS 68 HA 0.03 0.16 0.69 -0.75 4.63 4.75 1xqqA121 HIS 68 HB2 0.01 -0.06 0.08 -0.04 3.26 3.25 1xqqA121 HIS 68 HB3 0.01 0.04 -0.07 -0.04 3.20 3.13 1xqqA121 HIS 68 HD2 0.01 0.04 -0.17 -0.04 6.97 6.81 1xqqA121 HIS 68 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.64 1xqqA121 LEU 69 H 0.10 0.62 0.38 -0.55 8.37 8.92 1xqqA121 LEU 69 HA 0.05 0.29 0.93 -0.75 4.35 4.87 1xqqA121 LEU 69 HB2 0.04 -0.05 0.02 -0.04 1.64 1.61 1xqqA121 LEU 69 HB3 0.04 -0.02 0.20 -0.04 1.64 1.82 1xqqA121 LEU 69 HG 0.02 0.17 0.11 -0.04 1.64 1.90 1xqqA121 LEU 69 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1xqqA121 LEU 69 HD23 0.01 -0.05 -0.20 -0.04 0.89 0.61 1xqqA121 VAL 70 H 0.02 0.59 0.32 -0.55 8.24 8.61 1xqqA121 VAL 70 HA -0.00 0.06 0.51 -0.75 4.13 3.94 1xqqA121 VAL 70 HB -0.01 -0.04 0.17 -0.04 2.12 2.20 1xqqA121 VAL 70 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.81 1xqqA121 VAL 70 HG23 0.01 0.02 -0.13 -0.04 0.95 0.81 1xqqA121 LEU 71 H -0.00 0.15 0.15 -0.55 8.37 8.11 1xqqA121 LEU 71 HA 0.00 0.33 1.01 -0.75 4.35 4.94 1xqqA121 LEU 71 HB2 -0.00 -0.06 0.09 -0.04 1.64 1.63 1xqqA121 LEU 71 HB3 0.00 0.08 -0.00 -0.04 1.64 1.68 1xqqA121 LEU 71 HG 0.00 -0.14 -0.13 -0.04 1.64 1.33 1xqqA121 LEU 71 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 1xqqA121 LEU 71 HD23 0.00 0.05 -0.01 -0.04 0.89 0.90 1xqqA121 ARG 72 H 0.00 0.89 0.22 -0.55 8.46 9.02 1xqqA121 ARG 72 HA 0.00 0.07 0.86 -0.75 4.34 4.52 1xqqA121 ARG 72 HB2 0.01 -0.01 -0.15 -0.04 1.90 1.71 1xqqA121 ARG 72 HB3 0.01 0.05 0.06 -0.04 1.80 1.88 1xqqA121 ARG 72 HG2 0.00 0.01 -0.37 -0.04 1.67 1.27 1xqqA121 ARG 72 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.56 1xqqA121 ARG 72 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1xqqA121 ARG 72 HD3 0.01 0.18 -0.00 -0.04 3.22 3.36 1xqqA121 LEU 73 H 0.00 0.16 0.05 -0.55 8.37 8.04 1xqqA121 LEU 73 HA 0.00 0.15 0.82 -0.75 4.35 4.57 1xqqA121 LEU 73 HB2 0.00 -0.03 -0.03 -0.04 1.64 1.54 1xqqA121 LEU 73 HB3 0.00 0.02 0.01 -0.04 1.64 1.64 1xqqA121 LEU 73 HG -0.00 0.00 -0.10 -0.04 1.64 1.50 1xqqA121 LEU 73 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.85 1xqqA121 LEU 73 HD23 0.00 0.02 -0.18 -0.04 0.89 0.69 1xqqA121 ARG 74 H 0.00 0.15 0.12 -0.55 8.46 8.19 1xqqA121 ARG 74 HA 0.00 -0.04 0.61 -0.75 4.34 4.16 1xqqA121 ARG 74 HB2 0.00 0.01 0.16 -0.04 1.90 2.03 1xqqA121 ARG 74 HB3 0.00 0.03 0.02 -0.04 1.80 1.81 1xqqA121 ARG 74 HG2 0.00 0.01 0.02 -0.04 1.67 1.66 1xqqA121 ARG 74 HG3 0.00 0.02 0.05 -0.04 1.67 1.71 1xqqA121 ARG 74 HD2 0.00 0.00 0.00 -0.04 3.22 3.19 1xqqA121 ARG 74 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 1xqqA121 GLY 75 H 0.00 0.08 0.19 -0.55 8.43 8.17 1xqqA121 GLY 75 HA2 0.00 0.03 0.42 -0.51 4.01 3.95 1xqqA121 GLY 75 HA3 0.00 0.15 0.29 -0.51 4.01 3.95 1xqqA121 GLY 76 H 0.00 0.22 0.10 -0.55 8.43 8.20 1xqqA121 GLY 76 HA2 0.00 0.14 0.21 -0.51 4.01 3.86 1xqqA121 GLY 76 HA3 0.00 0.07 0.25 -0.51 4.01 3.82