============================================================================= 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 -8.225 8.240 2.542 -99.200 -91.000 PHE 45 1.000 -6.545 -2.309 7.343 -99.200 -91.000 TYR 59 0.840 -3.996 -8.833 2.417 -99.200 -91.000 HIS 68 0.900 2.610 3.903 8.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xqqA40 MET 1 HA -0.04 -0.12 0.22 -0.75 4.52 3.82 1xqqA40 MET 1 HB2 -0.07 -0.06 -0.16 -0.04 2.15 1.82 1xqqA40 MET 1 HB3 -0.04 -0.07 -0.03 -0.04 2.03 1.85 1xqqA40 MET 1 HG2 -0.04 0.09 -0.17 -0.04 2.63 2.47 1xqqA40 MET 1 HG3 -0.07 -0.06 -0.35 -0.04 2.56 2.05 1xqqA40 MET 1 HE3 -0.05 -0.02 -0.22 -0.04 2.10 1.77 1xqqA40 GLN 2 H -0.08 0.06 0.11 -0.55 8.47 8.02 1xqqA40 GLN 2 HA -0.07 0.34 0.76 -0.75 4.36 4.63 1xqqA40 GLN 2 HB2 -0.10 -0.10 0.18 -0.04 2.15 2.09 1xqqA40 GLN 2 HB3 -0.04 0.02 -0.05 -0.04 2.02 1.91 1xqqA40 GLN 2 HG2 0.01 0.06 -0.11 -0.04 2.40 2.33 1xqqA40 GLN 2 HG3 -0.01 -0.05 -0.04 -0.04 2.39 2.25 1xqqA40 GLN 2 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 1xqqA40 GLN 2 HE22 0.05 -0.00 -0.02 -0.04 7.69 7.67 1xqqA40 ILE 3 H -0.13 0.62 0.37 -0.55 8.25 8.56 1xqqA40 ILE 3 HA -0.48 0.17 0.91 -0.75 4.18 4.02 1xqqA40 ILE 3 HB -0.10 0.03 0.00 -0.04 1.89 1.79 1xqqA40 ILE 3 HG12 -0.07 0.11 -0.01 -0.04 1.49 1.48 1xqqA40 ILE 3 HG13 -0.05 -0.07 -0.01 -0.04 1.21 1.04 1xqqA40 ILE 3 HG23 -0.13 -0.04 -0.18 -0.04 0.93 0.54 1xqqA40 ILE 3 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.65 1xqqA40 PHE 4 H -0.32 0.63 0.25 -0.55 8.34 8.34 1xqqA40 PHE 4 HA 0.02 0.13 0.79 -0.75 4.62 4.81 1xqqA40 PHE 4 HB2 0.03 -0.04 0.16 -0.04 3.15 3.26 1xqqA40 PHE 4 HB3 0.02 -0.02 -0.17 -0.04 3.06 2.86 1xqqA40 PHE 4 HD2 0.02 -0.00 -0.20 -0.04 7.28 7.06 1xqqA40 PHE 4 HE2 0.01 0.02 -0.12 -0.04 7.38 7.25 1xqqA40 PHE 4 HZ 0.01 0.00 -0.07 -0.04 7.32 7.23 1xqqA40 VAL 5 H 0.13 0.66 0.23 -0.55 8.24 8.71 1xqqA40 VAL 5 HA 0.10 0.31 1.13 -0.75 4.13 4.92 1xqqA40 VAL 5 HB 0.05 0.01 0.22 -0.04 2.12 2.36 1xqqA40 VAL 5 HG13 0.03 -0.01 -0.15 -0.04 0.97 0.80 1xqqA40 VAL 5 HG23 0.04 0.00 -0.10 -0.04 0.95 0.85 1xqqA40 LYS 6 H 0.12 0.60 0.32 -0.55 8.42 8.91 1xqqA40 LYS 6 HA 0.07 0.23 1.00 -0.75 4.32 4.87 1xqqA40 LYS 6 HB2 0.10 -0.04 -0.03 -0.04 1.87 1.86 1xqqA40 LYS 6 HB3 0.17 -0.00 0.11 -0.04 1.79 2.02 1xqqA40 LYS 6 HG2 0.02 0.01 -0.06 -0.04 1.46 1.40 1xqqA40 LYS 6 HG3 0.08 0.07 -0.01 -0.04 1.46 1.55 1xqqA40 LYS 6 HD2 0.01 -0.05 -0.33 -0.04 1.69 1.28 1xqqA40 LYS 6 HD3 0.01 -0.05 -0.17 -0.04 1.68 1.43 1xqqA40 LYS 6 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.86 1xqqA40 LYS 6 HE3 -0.02 0.05 -0.12 -0.04 2.99 2.85 1xqqA40 THR 7 H 0.05 0.31 0.26 -0.55 8.28 8.36 1xqqA40 THR 7 HA -0.01 0.28 1.01 -0.75 4.39 4.92 1xqqA40 THR 7 HB -0.01 -0.13 0.29 -0.04 4.32 4.43 1xqqA40 THR 7 HG23 0.01 0.08 0.00 -0.04 1.22 1.27 1xqqA40 LEU 8 H -0.02 0.14 0.22 -0.55 8.37 8.16 1xqqA40 LEU 8 HA 0.14 0.16 0.59 -0.75 4.35 4.49 1xqqA40 LEU 8 HB2 -0.04 0.06 0.18 -0.04 1.64 1.79 1xqqA40 LEU 8 HB3 -0.01 -0.10 0.17 -0.04 1.64 1.66 1xqqA40 LEU 8 HG 0.03 0.03 -0.26 -0.04 1.64 1.40 1xqqA40 LEU 8 HD13 0.04 0.00 0.02 -0.04 0.93 0.96 1xqqA40 LEU 8 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1xqqA40 THR 9 H 0.02 -0.03 0.03 -0.55 8.28 7.75 1xqqA40 THR 9 HA 0.02 0.16 0.45 -0.75 4.39 4.27 1xqqA40 THR 9 HB 0.01 0.07 0.02 -0.04 4.32 4.37 1xqqA40 THR 9 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 1xqqA40 GLY 10 H 0.03 -0.21 -0.23 -0.55 8.43 7.47 1xqqA40 GLY 10 HA2 0.04 0.09 0.09 -0.51 4.01 3.73 1xqqA40 GLY 10 HA3 0.02 0.22 0.60 -0.51 4.01 4.33 1xqqA40 LYS 11 H 0.03 -0.06 0.16 -0.55 8.42 7.99 1xqqA40 LYS 11 HA 0.00 0.22 0.86 -0.75 4.32 4.65 1xqqA40 LYS 11 HB2 0.01 -0.00 0.00 -0.04 1.87 1.84 1xqqA40 LYS 11 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 1xqqA40 LYS 11 HG2 0.01 0.07 -0.36 -0.04 1.46 1.14 1xqqA40 LYS 11 HG3 0.01 0.03 0.02 -0.04 1.46 1.47 1xqqA40 LYS 11 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 1xqqA40 LYS 11 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 1xqqA40 LYS 11 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1xqqA40 LYS 11 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1xqqA40 THR 12 H -0.00 0.22 0.09 -0.55 8.28 8.04 1xqqA40 THR 12 HA 0.04 0.22 0.70 -0.75 4.39 4.59 1xqqA40 THR 12 HB -0.03 -0.00 0.13 -0.04 4.32 4.38 1xqqA40 THR 12 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.93 1xqqA40 ILE 13 H 0.06 0.91 0.30 -0.55 8.25 8.97 1xqqA40 ILE 13 HA 0.04 0.18 1.03 -0.75 4.18 4.68 1xqqA40 ILE 13 HB 0.04 -0.03 0.21 -0.04 1.89 2.07 1xqqA40 ILE 13 HG12 0.02 0.03 -0.19 -0.04 1.49 1.31 1xqqA40 ILE 13 HG13 0.03 0.09 -0.17 -0.04 1.21 1.11 1xqqA40 ILE 13 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 1xqqA40 ILE 13 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1xqqA40 THR 14 H 0.08 0.25 -0.04 -0.55 8.28 8.02 1xqqA40 THR 14 HA 0.18 0.16 0.81 -0.75 4.39 4.78 1xqqA40 THR 14 HB 0.11 0.00 0.14 -0.04 4.32 4.53 1xqqA40 THR 14 HG23 0.26 -0.00 -0.17 -0.04 1.22 1.26 1xqqA40 LEU 15 H 0.03 0.71 0.47 -0.55 8.37 9.04 1xqqA40 LEU 15 HA 0.02 0.14 0.73 -0.75 4.35 4.49 1xqqA40 LEU 15 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.68 1xqqA40 LEU 15 HB3 0.00 -0.04 -0.11 -0.04 1.64 1.46 1xqqA40 LEU 15 HG 0.04 0.21 -0.16 -0.04 1.64 1.68 1xqqA40 LEU 15 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1xqqA40 LEU 15 HD23 0.02 -0.00 -0.21 -0.04 0.89 0.65 1xqqA40 GLU 16 H 0.01 0.16 0.15 -0.55 8.60 8.38 1xqqA40 GLU 16 HA -0.02 0.45 1.13 -0.75 4.29 5.10 1xqqA40 GLU 16 HB2 0.00 -0.05 0.17 -0.04 2.09 2.18 1xqqA40 GLU 16 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.94 1xqqA40 GLU 16 HG2 -0.00 0.03 -0.19 -0.04 2.34 2.14 1xqqA40 GLU 16 HG3 0.01 -0.03 -0.23 -0.04 2.34 2.05 1xqqA40 VAL 17 H -0.03 0.61 0.27 -0.55 8.24 8.55 1xqqA40 VAL 17 HA -0.01 0.07 0.89 -0.75 4.13 4.32 1xqqA40 VAL 17 HB -0.01 -0.07 0.08 -0.04 2.12 2.07 1xqqA40 VAL 17 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 1xqqA40 VAL 17 HG23 -0.03 0.03 -0.13 -0.04 0.95 0.78 1xqqA40 GLU 18 H -0.01 0.01 0.17 -0.55 8.60 8.23 1xqqA40 GLU 18 HA -0.02 0.26 0.72 -0.75 4.29 4.51 1xqqA40 GLU 18 HB2 -0.01 -0.10 0.10 -0.04 2.09 2.04 1xqqA40 GLU 18 HB3 -0.01 -0.09 0.09 -0.04 1.99 1.94 1xqqA40 GLU 18 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.30 1xqqA40 GLU 18 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1xqqA40 PRO 19 HA -0.02 0.17 0.30 -0.51 4.44 4.38 1xqqA40 PRO 19 HB2 -0.02 -0.03 0.11 -0.04 2.28 2.30 1xqqA40 PRO 19 HB3 -0.03 0.13 0.06 -0.04 2.02 2.14 1xqqA40 PRO 19 HG2 -0.01 0.00 0.00 -0.04 2.03 1.98 1xqqA40 PRO 19 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 1xqqA40 PRO 19 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 1xqqA40 PRO 19 HD3 -0.02 0.29 0.26 -0.04 3.65 4.14 1xqqA40 SER 20 H -0.01 0.12 -0.16 -0.55 8.46 7.87 1xqqA40 SER 20 HA -0.01 0.08 0.65 -0.75 4.49 4.45 1xqqA40 SER 20 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 1xqqA40 SER 20 HB3 -0.01 0.03 0.08 -0.04 3.93 3.99 1xqqA40 ASP 21 H -0.01 0.25 -0.30 -0.55 8.40 7.80 1xqqA40 ASP 21 HA 0.00 0.10 0.61 -0.75 4.63 4.58 1xqqA40 ASP 21 HB2 -0.00 0.22 0.12 -0.04 2.71 3.01 1xqqA40 ASP 21 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 1xqqA40 THR 22 H 0.01 0.08 0.18 -0.55 8.28 8.00 1xqqA40 THR 22 HA 0.03 0.29 0.74 -0.75 4.39 4.70 1xqqA40 THR 22 HB 0.03 0.14 0.22 -0.04 4.32 4.67 1xqqA40 THR 22 HG23 0.01 0.01 -0.13 -0.04 1.22 1.07 1xqqA40 ILE 23 H 0.06 0.56 0.31 -0.55 8.25 8.63 1xqqA40 ILE 23 HA 0.01 0.09 0.50 -0.75 4.18 4.03 1xqqA40 ILE 23 HB 0.04 -0.02 -0.26 -0.04 1.89 1.62 1xqqA40 ILE 23 HG12 0.16 0.24 -0.02 -0.04 1.49 1.84 1xqqA40 ILE 23 HG13 0.03 -0.02 -0.32 -0.04 1.21 0.86 1xqqA40 ILE 23 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 1xqqA40 ILE 23 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.65 1xqqA40 GLU 24 H 0.03 0.43 -0.02 -0.55 8.60 8.48 1xqqA40 GLU 24 HA 0.01 0.10 0.60 -0.75 4.29 4.25 1xqqA40 GLU 24 HB2 0.02 -0.05 -0.02 -0.04 2.09 1.99 1xqqA40 GLU 24 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1xqqA40 GLU 24 HG2 0.01 0.01 -0.18 -0.04 2.34 2.14 1xqqA40 GLU 24 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1xqqA40 ASN 25 H 0.01 0.11 -0.21 -0.55 8.53 7.89 1xqqA40 ASN 25 HA 0.00 0.07 0.63 -0.75 4.76 4.71 1xqqA40 ASN 25 HB2 0.00 -0.04 0.15 -0.04 2.88 2.95 1xqqA40 ASN 25 HB3 0.00 0.06 0.04 -0.04 2.79 2.85 1xqqA40 ASN 25 HD21 0.00 -0.09 0.07 -0.04 7.03 6.97 1xqqA40 ASN 25 HD22 0.00 0.06 0.01 -0.04 7.74 7.77 1xqqA40 VAL 26 H 0.00 0.40 -0.13 -0.55 8.24 7.97 1xqqA40 VAL 26 HA 0.00 0.04 0.31 -0.75 4.13 3.73 1xqqA40 VAL 26 HB -0.00 0.05 0.09 -0.04 2.12 2.21 1xqqA40 VAL 26 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.79 1xqqA40 VAL 26 HG23 -0.00 0.03 -0.08 -0.04 0.95 0.86 1xqqA40 LYS 27 H 0.00 0.51 -0.21 -0.55 8.42 8.17 1xqqA40 LYS 27 HA 0.00 0.04 0.65 -0.75 4.32 4.26 1xqqA40 LYS 27 HB2 0.00 0.16 0.23 -0.04 1.87 2.22 1xqqA40 LYS 27 HB3 0.00 -0.04 0.06 -0.04 1.79 1.78 1xqqA40 LYS 27 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.37 1xqqA40 LYS 27 HG3 0.00 0.09 0.04 -0.04 1.46 1.55 1xqqA40 LYS 27 HD2 0.01 -0.06 0.04 -0.04 1.69 1.64 1xqqA40 LYS 27 HD3 0.00 0.09 0.05 -0.04 1.68 1.79 1xqqA40 LYS 27 HE2 -0.00 -0.01 -0.13 -0.04 2.99 2.80 1xqqA40 LYS 27 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 1xqqA40 ALA 28 H 0.00 0.46 -0.06 -0.55 8.40 8.26 1xqqA40 ALA 28 HA 0.00 0.02 0.50 -0.75 4.34 4.11 1xqqA40 ALA 28 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1xqqA40 LYS 29 H 0.00 0.62 -0.15 -0.55 8.42 8.35 1xqqA40 LYS 29 HA 0.00 0.02 0.45 -0.75 4.32 4.04 1xqqA40 LYS 29 HB2 0.00 0.20 0.06 -0.04 1.87 2.09 1xqqA40 LYS 29 HB3 0.01 -0.04 0.03 -0.04 1.79 1.74 1xqqA40 LYS 29 HG2 0.00 0.18 0.01 -0.04 1.46 1.61 1xqqA40 LYS 29 HG3 0.00 -0.04 -0.07 -0.04 1.46 1.31 1xqqA40 LYS 29 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 1xqqA40 LYS 29 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 1xqqA40 LYS 29 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1xqqA40 LYS 29 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1xqqA40 ILE 30 H 0.00 0.38 -0.47 -0.55 8.25 7.61 1xqqA40 ILE 30 HA 0.01 0.04 0.62 -0.75 4.18 4.09 1xqqA40 ILE 30 HB 0.00 0.18 0.20 -0.04 1.89 2.22 1xqqA40 ILE 30 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.39 1xqqA40 ILE 30 HG13 0.01 0.08 -0.05 -0.04 1.21 1.21 1xqqA40 ILE 30 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.80 1xqqA40 ILE 30 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.75 1xqqA40 GLN 31 H 0.00 0.54 0.10 -0.55 8.47 8.57 1xqqA40 GLN 31 HA 0.00 -0.08 0.63 -0.75 4.36 4.16 1xqqA40 GLN 31 HB2 0.00 0.07 0.19 -0.04 2.15 2.36 1xqqA40 GLN 31 HB3 0.00 0.05 0.16 -0.04 2.02 2.19 1xqqA40 GLN 31 HG2 0.00 0.02 -0.26 -0.04 2.40 2.12 1xqqA40 GLN 31 HG3 0.00 -0.08 0.01 -0.04 2.39 2.28 1xqqA40 GLN 31 HE21 0.00 -0.03 -0.08 -0.04 6.97 6.82 1xqqA40 GLN 31 HE22 0.00 0.01 -0.16 -0.04 7.69 7.50 1xqqA40 ASP 32 H 0.00 0.73 -0.08 -0.55 8.40 8.50 1xqqA40 ASP 32 HA 0.00 0.04 0.35 -0.75 4.63 4.27 1xqqA40 ASP 32 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 1xqqA40 ASP 32 HB3 0.00 0.04 0.08 -0.04 2.70 2.79 1xqqA40 LYS 33 H 0.01 0.40 -0.25 -0.55 8.42 8.03 1xqqA40 LYS 33 HA 0.01 0.04 0.37 -0.75 4.32 3.98 1xqqA40 LYS 33 HB2 0.01 -0.02 0.12 -0.04 1.87 1.95 1xqqA40 LYS 33 HB3 0.01 0.02 0.25 -0.04 1.79 2.03 1xqqA40 LYS 33 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.36 1xqqA40 LYS 33 HG3 0.01 0.00 -0.25 -0.04 1.46 1.19 1xqqA40 LYS 33 HD2 0.01 0.04 0.07 -0.04 1.69 1.78 1xqqA40 LYS 33 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1xqqA40 LYS 33 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1xqqA40 LYS 33 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 1xqqA40 GLU 34 H 0.01 0.46 0.12 -0.55 8.60 8.65 1xqqA40 GLU 34 HA 0.01 0.08 0.44 -0.75 4.29 4.06 1xqqA40 GLU 34 HB2 0.01 -0.09 0.08 -0.04 2.09 2.05 1xqqA40 GLU 34 HB3 0.01 0.08 0.09 -0.04 1.99 2.12 1xqqA40 GLU 34 HG2 0.00 -0.08 -0.09 -0.04 2.34 2.13 1xqqA40 GLU 34 HG3 0.00 0.03 -0.18 -0.04 2.34 2.16 1xqqA40 GLY 35 H 0.00 0.35 0.08 -0.55 8.43 8.32 1xqqA40 GLY 35 HA2 0.00 0.13 0.30 -0.51 4.01 3.93 1xqqA40 GLY 35 HA3 0.00 0.09 0.73 -0.51 4.01 4.32 1xqqA40 ILE 36 H 0.00 0.17 0.03 -0.55 8.25 7.90 1xqqA40 ILE 36 HA -0.00 0.23 0.76 -0.75 4.18 4.42 1xqqA40 ILE 36 HB -0.00 -0.07 -0.04 -0.04 1.89 1.73 1xqqA40 ILE 36 HG12 -0.00 0.08 -0.21 -0.04 1.49 1.32 1xqqA40 ILE 36 HG13 0.00 -0.01 -0.43 -0.04 1.21 0.73 1xqqA40 ILE 36 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.71 1xqqA40 ILE 36 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.71 1xqqA40 PRO 37 HA 0.00 0.11 0.30 -0.51 4.44 4.34 1xqqA40 PRO 37 HB2 -0.00 -0.07 0.08 -0.04 2.28 2.25 1xqqA40 PRO 37 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 1xqqA40 PRO 37 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 1xqqA40 PRO 37 HG3 0.00 0.07 0.02 -0.04 2.03 2.08 1xqqA40 PRO 37 HD2 -0.00 0.10 0.26 -0.04 3.68 4.00 1xqqA40 PRO 37 HD3 -0.00 0.34 -0.07 -0.04 3.65 3.88 1xqqA40 PRO 38 HA -0.00 0.14 0.03 -0.51 4.44 4.10 1xqqA40 PRO 38 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 1xqqA40 PRO 38 HB3 0.00 0.03 0.05 -0.04 2.02 2.05 1xqqA40 PRO 38 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1xqqA40 PRO 38 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1xqqA40 PRO 38 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 1xqqA40 PRO 38 HD3 0.00 0.18 0.22 -0.04 3.65 4.00 1xqqA40 ASP 39 H -0.00 0.10 -0.27 -0.55 8.40 7.68 1xqqA40 ASP 39 HA 0.00 0.05 0.45 -0.75 4.63 4.38 1xqqA40 ASP 39 HB2 -0.00 0.05 0.09 -0.04 2.71 2.81 1xqqA40 ASP 39 HB3 0.00 -0.03 0.09 -0.04 2.70 2.72 1xqqA40 GLN 40 H -0.00 0.28 -0.22 -0.55 8.47 7.98 1xqqA40 GLN 40 HA -0.01 0.20 0.36 -0.75 4.36 4.16 1xqqA40 GLN 40 HB2 -0.01 0.10 0.00 -0.04 2.15 2.21 1xqqA40 GLN 40 HB3 -0.01 -0.05 0.07 -0.04 2.02 1.98 1xqqA40 GLN 40 HG2 -0.00 0.02 -0.05 -0.04 2.40 2.32 1xqqA40 GLN 40 HG3 -0.00 -0.12 -0.04 -0.04 2.39 2.19 1xqqA40 GLN 40 HE21 -0.00 -0.06 0.01 -0.04 6.97 6.88 1xqqA40 GLN 40 HE22 -0.00 0.02 0.04 -0.04 7.69 7.71 1xqqA40 GLN 41 H -0.01 0.30 -0.17 -0.55 8.47 8.04 1xqqA40 GLN 41 HA -0.02 0.14 0.37 -0.75 4.36 4.09 1xqqA40 GLN 41 HB2 -0.01 0.07 0.07 -0.04 2.15 2.24 1xqqA40 GLN 41 HB3 -0.01 -0.05 -0.08 -0.04 2.02 1.83 1xqqA40 GLN 41 HG2 -0.01 0.00 -0.12 -0.04 2.40 2.23 1xqqA40 GLN 41 HG3 -0.01 0.01 -0.18 -0.04 2.39 2.17 1xqqA40 GLN 41 HE21 -0.00 0.13 -0.29 -0.04 6.97 6.77 1xqqA40 GLN 41 HE22 -0.00 -0.07 -0.07 -0.04 7.69 7.50 1xqqA40 ARG 42 H -0.03 0.43 0.21 -0.55 8.46 8.52 1xqqA40 ARG 42 HA -0.01 0.09 0.72 -0.75 4.34 4.38 1xqqA40 ARG 42 HB2 -0.01 0.07 -0.21 -0.04 1.90 1.70 1xqqA40 ARG 42 HB3 -0.03 -0.03 -0.09 -0.04 1.80 1.61 1xqqA40 ARG 42 HG2 -0.02 -0.02 -0.32 -0.04 1.67 1.26 1xqqA40 ARG 42 HG3 -0.01 0.02 -0.07 -0.04 1.67 1.58 1xqqA40 ARG 42 HD2 -0.01 -0.01 -0.18 -0.04 3.22 2.97 1xqqA40 ARG 42 HD3 -0.00 -0.02 -0.11 -0.04 3.22 3.04 1xqqA40 LEU 43 H -0.02 0.22 0.14 -0.55 8.37 8.17 1xqqA40 LEU 43 HA -0.03 0.14 0.69 -0.75 4.35 4.40 1xqqA40 LEU 43 HB2 -0.03 0.08 0.11 -0.04 1.64 1.76 1xqqA40 LEU 43 HB3 -0.02 0.03 -0.13 -0.04 1.64 1.48 1xqqA40 LEU 43 HG -0.02 -0.09 -0.16 -0.04 1.64 1.33 1xqqA40 LEU 43 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.78 1xqqA40 LEU 43 HD23 0.00 0.01 -0.17 -0.04 0.89 0.70 1xqqA40 ILE 44 H 0.01 0.84 0.33 -0.55 8.25 8.88 1xqqA40 ILE 44 HA 0.01 0.13 0.87 -0.75 4.18 4.44 1xqqA40 ILE 44 HB 0.07 -0.03 -0.00 -0.04 1.89 1.88 1xqqA40 ILE 44 HG12 0.00 -0.03 -0.31 -0.04 1.49 1.11 1xqqA40 ILE 44 HG13 -0.03 0.05 -0.26 -0.04 1.21 0.93 1xqqA40 ILE 44 HG23 0.02 -0.02 -0.52 -0.04 0.93 0.37 1xqqA40 ILE 44 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.64 1xqqA40 PHE 45 H 0.08 0.81 0.21 -0.55 8.34 8.88 1xqqA40 PHE 45 HA -0.01 0.16 0.95 -0.75 4.62 4.97 1xqqA40 PHE 45 HB2 -0.11 -0.02 -0.01 -0.04 3.15 2.97 1xqqA40 PHE 45 HB3 -0.07 0.01 0.21 -0.04 3.06 3.17 1xqqA40 PHE 45 HD2 -0.01 0.01 0.04 -0.04 7.28 7.28 1xqqA40 PHE 45 HE2 0.00 -0.08 0.04 -0.04 7.38 7.30 1xqqA40 PHE 45 HZ 0.00 -0.01 0.04 -0.04 7.32 7.31 1xqqA40 ALA 46 H -0.48 0.23 0.02 -0.55 8.40 7.63 1xqqA40 ALA 46 HA -0.33 0.06 0.42 -0.75 4.34 3.74 1xqqA40 ALA 46 HB3 -0.35 0.03 -0.03 -0.04 1.41 1.03 1xqqA40 GLY 47 H -0.05 0.25 0.51 -0.55 8.43 8.59 1xqqA40 GLY 47 HA2 -0.01 0.05 0.20 -0.51 4.01 3.74 1xqqA40 GLY 47 HA3 -0.01 0.03 0.41 -0.51 4.01 3.92 1xqqA40 LYS 48 H 0.03 0.64 0.35 -0.55 8.42 8.89 1xqqA40 LYS 48 HA 0.05 0.16 1.05 -0.75 4.32 4.82 1xqqA40 LYS 48 HB2 0.11 0.08 0.11 -0.04 1.87 2.13 1xqqA40 LYS 48 HB3 0.08 -0.01 0.07 -0.04 1.79 1.90 1xqqA40 LYS 48 HG2 0.16 0.05 0.24 -0.04 1.46 1.87 1xqqA40 LYS 48 HG3 0.15 -0.01 0.02 -0.04 1.46 1.58 1xqqA40 LYS 48 HD2 0.13 -0.04 0.03 -0.04 1.69 1.76 1xqqA40 LYS 48 HD3 0.21 0.03 0.03 -0.04 1.68 1.91 1xqqA40 LYS 48 HE2 0.28 0.03 0.01 -0.04 2.99 3.26 1xqqA40 LYS 48 HE3 0.15 -0.02 0.03 -0.04 2.99 3.11 1xqqA40 GLN 49 H 0.04 0.12 0.12 -0.55 8.47 8.21 1xqqA40 GLN 49 HA 0.01 0.15 0.86 -0.75 4.36 4.62 1xqqA40 GLN 49 HB2 0.04 -0.07 -0.01 -0.04 2.15 2.07 1xqqA40 GLN 49 HB3 0.01 0.08 -0.08 -0.04 2.02 2.00 1xqqA40 GLN 49 HG2 0.01 0.05 -0.13 -0.04 2.40 2.29 1xqqA40 GLN 49 HG3 0.02 -0.03 -0.05 -0.04 2.39 2.29 1xqqA40 GLN 49 HE21 0.02 0.00 -0.04 -0.04 6.97 6.91 1xqqA40 GLN 49 HE22 0.01 0.00 -0.03 -0.04 7.69 7.64 1xqqA40 LEU 50 H -0.07 0.57 0.20 -0.55 8.37 8.53 1xqqA40 LEU 50 HA -0.33 0.11 0.73 -0.75 4.35 4.10 1xqqA40 LEU 50 HB2 -0.17 -0.06 -0.02 -0.04 1.64 1.35 1xqqA40 LEU 50 HB3 -0.45 -0.01 -0.12 -0.04 1.64 1.02 1xqqA40 LEU 50 HG -0.14 -0.02 -0.26 -0.04 1.64 1.19 1xqqA40 LEU 50 HD13 -0.18 -0.01 -0.18 -0.04 0.93 0.52 1xqqA40 LEU 50 HD23 -0.83 0.04 -0.21 -0.04 0.89 -0.15 1xqqA40 GLU 51 H 0.24 0.22 0.01 -0.55 8.60 8.53 1xqqA40 GLU 51 HA 0.05 0.16 0.85 -0.75 4.29 4.60 1xqqA40 GLU 51 HB2 0.10 0.03 -0.01 -0.04 2.09 2.17 1xqqA40 GLU 51 HB3 0.06 -0.05 0.00 -0.04 1.99 1.95 1xqqA40 GLU 51 HG2 0.04 0.04 -0.09 -0.04 2.34 2.29 1xqqA40 GLU 51 HG3 0.07 0.02 -0.22 -0.04 2.34 2.17 1xqqA40 ASP 52 H 0.04 0.21 0.10 -0.55 8.40 8.20 1xqqA40 ASP 52 HA 0.03 -0.03 0.15 -0.75 4.63 4.03 1xqqA40 ASP 52 HB2 0.03 -0.04 0.13 -0.04 2.71 2.78 1xqqA40 ASP 52 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 1xqqA40 GLY 53 H 0.03 0.13 -0.05 -0.55 8.43 8.00 1xqqA40 GLY 53 HA2 0.02 0.01 0.36 -0.51 4.01 3.89 1xqqA40 GLY 53 HA3 0.02 0.04 0.37 -0.51 4.01 3.92 1xqqA40 ARG 54 H 0.07 0.45 0.13 -0.55 8.46 8.55 1xqqA40 ARG 54 HA -0.01 0.03 0.39 -0.75 4.34 3.99 1xqqA40 ARG 54 HB2 -0.08 0.11 -0.07 -0.04 1.90 1.82 1xqqA40 ARG 54 HB3 -0.01 0.03 -0.08 -0.04 1.80 1.70 1xqqA40 ARG 54 HG2 -0.25 0.06 -0.08 -0.04 1.67 1.36 1xqqA40 ARG 54 HG3 -0.14 -0.04 0.10 -0.04 1.67 1.55 1xqqA40 ARG 54 HD2 -0.27 -0.00 -0.03 -0.04 3.22 2.87 1xqqA40 ARG 54 HD3 -0.92 0.00 -0.08 -0.04 3.22 2.18 1xqqA40 THR 55 H -0.02 0.14 0.12 -0.55 8.28 7.97 1xqqA40 THR 55 HA 0.03 0.18 0.58 -0.75 4.39 4.43 1xqqA40 THR 55 HB 0.00 0.08 -0.03 -0.04 4.32 4.32 1xqqA40 THR 55 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.03 1xqqA40 LEU 56 H 0.03 0.70 0.23 -0.55 8.37 8.78 1xqqA40 LEU 56 HA 0.06 0.03 0.34 -0.75 4.35 4.03 1xqqA40 LEU 56 HB2 -0.01 0.03 0.22 -0.04 1.64 1.84 1xqqA40 LEU 56 HB3 -0.03 0.08 0.03 -0.04 1.64 1.68 1xqqA40 LEU 56 HG 0.02 -0.09 -0.10 -0.04 1.64 1.43 1xqqA40 LEU 56 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1xqqA40 LEU 56 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.69 1xqqA40 SER 57 H -0.00 0.39 0.10 -0.55 8.46 8.39 1xqqA40 SER 57 HA -0.03 0.12 0.45 -0.75 4.49 4.28 1xqqA40 SER 57 HB2 -0.02 0.02 0.12 -0.04 3.95 4.04 1xqqA40 SER 57 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 1xqqA40 ASP 58 H -0.01 0.08 -0.42 -0.55 8.40 7.50 1xqqA40 ASP 58 HA -0.04 0.08 0.28 -0.75 4.63 4.20 1xqqA40 ASP 58 HB2 -0.04 -0.10 0.11 -0.04 2.71 2.64 1xqqA40 ASP 58 HB3 -0.09 0.05 0.07 -0.04 2.70 2.69 1xqqA40 TYR 59 H 0.07 0.30 -0.45 -0.55 8.29 7.66 1xqqA40 TYR 59 HA -0.05 0.08 0.62 -0.75 4.56 4.46 1xqqA40 TYR 59 HB2 -0.08 0.09 0.02 -0.04 3.06 3.06 1xqqA40 TYR 59 HB3 -0.12 -0.04 -0.12 -0.04 2.98 2.66 1xqqA40 TYR 59 HD2 -0.02 0.04 -0.09 -0.04 7.15 7.04 1xqqA40 TYR 59 HE2 0.01 0.08 -0.04 -0.04 6.85 6.85 1xqqA40 ASN 60 H 0.00 0.45 -0.36 -0.55 8.53 8.08 1xqqA40 ASN 60 HA -0.05 0.06 0.27 -0.75 4.76 4.30 1xqqA40 ASN 60 HB2 -0.05 0.05 0.13 -0.04 2.88 2.97 1xqqA40 ASN 60 HB3 -0.04 -0.09 0.13 -0.04 2.79 2.75 1xqqA40 ASN 60 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.91 1xqqA40 ASN 60 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.62 1xqqA40 ILE 61 H -0.08 0.53 0.05 -0.55 8.25 8.20 1xqqA40 ILE 61 HA -0.28 0.09 0.70 -0.75 4.18 3.93 1xqqA40 ILE 61 HB -0.10 -0.09 0.03 -0.04 1.89 1.70 1xqqA40 ILE 61 HG12 -0.16 0.06 -0.25 -0.04 1.49 1.09 1xqqA40 ILE 61 HG13 -0.21 -0.08 -0.12 -0.04 1.21 0.76 1xqqA40 ILE 61 HG23 -0.14 0.00 -0.18 -0.04 0.93 0.57 1xqqA40 ILE 61 HD13 -0.88 0.02 -0.19 -0.04 0.88 -0.21 1xqqA40 GLN 62 H -0.11 0.22 0.04 -0.55 8.47 8.07 1xqqA40 GLN 62 HA -0.06 0.17 0.75 -0.75 4.36 4.46 1xqqA40 GLN 62 HB2 -0.04 -0.01 0.06 -0.04 2.15 2.12 1xqqA40 GLN 62 HB3 -0.05 0.02 -0.18 -0.04 2.02 1.77 1xqqA40 GLN 62 HG2 -0.02 0.03 0.02 -0.04 2.40 2.39 1xqqA40 GLN 62 HG3 -0.02 0.00 -0.02 -0.04 2.39 2.32 1xqqA40 GLN 62 HE21 -0.00 0.24 -0.18 -0.04 6.97 6.98 1xqqA40 GLN 62 HE22 0.03 -0.03 -0.20 -0.04 7.69 7.44 1xqqA40 LYS 63 H -0.04 0.10 0.10 -0.55 8.42 8.03 1xqqA40 LYS 63 HA -0.08 0.02 0.37 -0.75 4.32 3.88 1xqqA40 LYS 63 HB2 -0.04 0.01 0.11 -0.04 1.87 1.92 1xqqA40 LYS 63 HB3 -0.03 -0.02 0.17 -0.04 1.79 1.87 1xqqA40 LYS 63 HG2 -0.02 0.03 -0.19 -0.04 1.46 1.24 1xqqA40 LYS 63 HG3 -0.04 -0.02 -0.02 -0.04 1.46 1.34 1xqqA40 LYS 63 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 1xqqA40 LYS 63 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.64 1xqqA40 LYS 63 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1xqqA40 LYS 63 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1xqqA40 GLU 64 H -0.19 0.42 0.33 -0.55 8.60 8.61 1xqqA40 GLU 64 HA -0.46 0.08 0.36 -0.75 4.29 3.51 1xqqA40 GLU 64 HB2 0.02 0.13 0.25 -0.04 2.09 2.45 1xqqA40 GLU 64 HB3 0.14 -0.03 0.17 -0.04 1.99 2.23 1xqqA40 GLU 64 HG2 0.15 -0.01 0.03 -0.04 2.34 2.46 1xqqA40 GLU 64 HG3 -0.04 -0.06 -0.02 -0.04 2.34 2.17 1xqqA40 SER 65 H -0.16 0.26 0.11 -0.55 8.46 8.12 1xqqA40 SER 65 HA 0.09 0.17 0.74 -0.75 4.49 4.74 1xqqA40 SER 65 HB2 -0.05 -0.04 -0.07 -0.04 3.95 3.75 1xqqA40 SER 65 HB3 0.15 0.01 -0.05 -0.04 3.93 3.99 1xqqA40 THR 66 H 0.25 0.23 0.20 -0.55 8.28 8.41 1xqqA40 THR 66 HA 0.19 0.20 0.99 -0.75 4.39 5.02 1xqqA40 THR 66 HB 0.09 -0.02 0.12 -0.04 4.32 4.46 1xqqA40 THR 66 HG23 0.12 0.02 -0.10 -0.04 1.22 1.21 1xqqA40 LEU 67 H 0.14 0.66 0.33 -0.55 8.37 8.95 1xqqA40 LEU 67 HA 0.16 0.25 0.98 -0.75 4.35 4.99 1xqqA40 LEU 67 HB2 0.08 -0.01 0.10 -0.04 1.64 1.77 1xqqA40 LEU 67 HB3 0.06 -0.02 -0.04 -0.04 1.64 1.60 1xqqA40 LEU 67 HG 0.06 -0.01 -0.24 -0.04 1.64 1.41 1xqqA40 LEU 67 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.72 1xqqA40 LEU 67 HD23 0.15 0.03 -0.21 -0.04 0.89 0.82 1xqqA40 HIS 68 H 0.12 0.51 0.29 -0.55 8.41 8.78 1xqqA40 HIS 68 HA 0.01 0.19 0.83 -0.75 4.63 4.91 1xqqA40 HIS 68 HB2 -0.03 -0.02 0.04 -0.04 3.26 3.21 1xqqA40 HIS 68 HB3 -0.03 -0.08 0.04 -0.04 3.20 3.09 1xqqA40 HIS 68 HD2 -0.02 -0.05 -0.14 -0.04 6.97 6.71 1xqqA40 HIS 68 HE1 -0.01 0.14 -0.13 -0.04 7.75 7.71 1xqqA40 LEU 69 H -0.09 0.78 0.35 -0.55 8.37 8.87 1xqqA40 LEU 69 HA -0.11 0.16 1.03 -0.75 4.35 4.67 1xqqA40 LEU 69 HB2 -0.02 -0.02 -0.09 -0.04 1.64 1.46 1xqqA40 LEU 69 HB3 -0.05 0.03 0.08 -0.04 1.64 1.66 1xqqA40 LEU 69 HG -0.05 -0.06 -0.18 -0.04 1.64 1.30 1xqqA40 LEU 69 HD13 -0.04 0.03 -0.06 -0.04 0.93 0.81 1xqqA40 LEU 69 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.74 1xqqA40 VAL 70 H -0.12 0.63 0.32 -0.55 8.24 8.52 1xqqA40 VAL 70 HA -0.15 0.13 0.94 -0.75 4.13 4.29 1xqqA40 VAL 70 HB -0.07 -0.05 0.13 -0.04 2.12 2.09 1xqqA40 VAL 70 HG13 -0.21 -0.00 -0.15 -0.04 0.97 0.57 1xqqA40 VAL 70 HG23 -0.07 0.01 -0.10 -0.04 0.95 0.75 1xqqA40 LEU 71 H -0.05 0.11 0.14 -0.55 8.37 8.03 1xqqA40 LEU 71 HA -0.03 0.34 0.93 -0.75 4.35 4.84 1xqqA40 LEU 71 HB2 -0.02 -0.04 0.05 -0.04 1.64 1.59 1xqqA40 LEU 71 HB3 -0.02 -0.06 0.15 -0.04 1.64 1.67 1xqqA40 LEU 71 HG -0.01 -0.01 -0.55 -0.04 1.64 1.03 1xqqA40 LEU 71 HD13 -0.01 0.06 0.03 -0.04 0.93 0.97 1xqqA40 LEU 71 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1xqqA40 ARG 72 H -0.02 0.77 0.21 -0.55 8.46 8.86 1xqqA40 ARG 72 HA -0.01 -0.05 0.54 -0.75 4.34 4.06 1xqqA40 ARG 72 HB2 -0.01 0.04 -0.30 -0.04 1.90 1.59 1xqqA40 ARG 72 HB3 -0.01 0.16 0.05 -0.04 1.80 1.97 1xqqA40 ARG 72 HG2 -0.00 0.11 -0.14 -0.04 1.67 1.60 1xqqA40 ARG 72 HG3 -0.00 -0.09 -0.00 -0.04 1.67 1.54 1xqqA40 ARG 72 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 1xqqA40 ARG 72 HD3 0.00 0.14 0.03 -0.04 3.22 3.35 1xqqA40 LEU 73 H -0.00 0.09 0.16 -0.55 8.37 8.07 1xqqA40 LEU 73 HA -0.00 0.13 0.45 -0.75 4.35 4.16 1xqqA40 LEU 73 HB2 -0.00 -0.10 -0.12 -0.04 1.64 1.37 1xqqA40 LEU 73 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.56 1xqqA40 LEU 73 HG -0.01 0.15 -0.06 -0.04 1.64 1.68 1xqqA40 LEU 73 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 1xqqA40 LEU 73 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.77 1xqqA40 ARG 74 H -0.00 0.17 0.05 -0.55 8.46 8.12 1xqqA40 ARG 74 HA 0.00 0.23 0.78 -0.75 4.34 4.60 1xqqA40 ARG 74 HB2 0.00 -0.01 0.15 -0.04 1.90 2.00 1xqqA40 ARG 74 HB3 0.00 0.01 0.19 -0.04 1.80 1.96 1xqqA40 ARG 74 HG2 0.00 0.05 -0.06 -0.04 1.67 1.62 1xqqA40 ARG 74 HG3 -0.00 0.01 -0.06 -0.04 1.67 1.58 1xqqA40 ARG 74 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1xqqA40 ARG 74 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 1xqqA40 GLY 75 H 0.00 0.27 -0.63 -0.55 8.43 7.53 1xqqA40 GLY 75 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 1xqqA40 GLY 75 HA3 0.00 0.08 0.49 -0.51 4.01 4.07 1xqqA40 GLY 76 H 0.00 0.27 0.01 -0.55 8.43 8.17 1xqqA40 GLY 76 HA2 0.00 0.08 0.09 -0.51 4.01 3.68 1xqqA40 GLY 76 HA3 0.00 0.16 0.41 -0.51 4.01 4.08