============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 7 0.840 -4.830 15.337 -3.989 -99.200 -91.000 HIS 26 0.900 3.899 1.012 17.129 -99.200 -91.000 HIS 43 0.900 -9.381 -2.408 7.338 -99.200 -91.000 PHE 61 1.000 -2.010 1.570 -4.695 -99.200 -91.000 HIS 75 0.900 20.205 7.108 -15.995 -99.200 -91.000 HIS 76 0.900 12.883 10.546 -13.927 -99.200 -91.000 HIS 77 0.900 20.207 14.112 -13.577 -99.200 -91.000 HIS 78 0.900 16.248 19.017 -19.191 -99.200 -91.000 HIS 79 0.900 22.262 11.735 -22.898 -99.200 -91.000 HIS 80 0.900 23.001 19.452 -21.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2juwA13 MET 1 HA -0.01 -0.11 0.22 -0.75 4.52 3.87 2juwA13 MET 1 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.14 2juwA13 MET 1 HB3 -0.01 0.02 -0.03 -0.04 2.03 1.98 2juwA13 MET 1 HG2 -0.01 -0.00 0.04 -0.04 2.63 2.62 2juwA13 MET 1 HG3 -0.01 -0.00 0.02 -0.04 2.56 2.52 2juwA13 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2juwA13 ALA 2 H -0.00 0.06 0.06 -0.55 8.40 7.97 2juwA13 ALA 2 HA -0.00 0.24 0.84 -0.75 4.34 4.66 2juwA13 ALA 2 HB3 -0.00 -0.00 0.01 -0.04 1.41 1.38 2juwA13 ILE 3 H -0.00 0.18 0.06 -0.55 8.25 7.93 2juwA13 ILE 3 HA -0.01 0.09 0.62 -0.75 4.18 4.13 2juwA13 ILE 3 HB 0.00 0.02 0.21 -0.04 1.89 2.08 2juwA13 ILE 3 HG12 -0.00 0.00 0.06 -0.04 1.49 1.52 2juwA13 ILE 3 HG13 0.00 0.01 0.04 -0.04 1.21 1.22 2juwA13 ILE 3 HG23 0.00 -0.00 -0.05 -0.04 0.93 0.84 2juwA13 ILE 3 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.78 2juwA13 GLN 4 H -0.01 0.39 0.11 -0.55 8.47 8.41 2juwA13 GLN 4 HA 0.00 0.16 0.49 -0.75 4.36 4.25 2juwA13 GLN 4 HB2 -0.00 0.01 -0.39 -0.04 2.15 1.74 2juwA13 GLN 4 HB3 -0.01 0.03 -0.07 -0.04 2.02 1.92 2juwA13 GLN 4 HG2 0.00 -0.04 0.16 -0.04 2.40 2.48 2juwA13 GLN 4 HG3 0.01 0.04 0.06 -0.04 2.39 2.45 2juwA13 GLN 4 HE21 0.00 0.02 -0.03 -0.04 6.97 6.93 2juwA13 GLN 4 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2juwA13 SER 5 H -0.03 0.08 -0.02 -0.55 8.46 7.95 2juwA13 SER 5 HA -0.05 0.15 0.52 -0.75 4.49 4.36 2juwA13 SER 5 HB2 -0.07 0.01 0.23 -0.04 3.95 4.08 2juwA13 SER 5 HB3 -0.08 0.05 0.16 -0.04 3.93 4.02 2juwA13 LYS 6 H -0.03 0.58 0.03 -0.55 8.42 8.45 2juwA13 LYS 6 HA 0.00 0.04 0.37 -0.75 4.32 3.98 2juwA13 LYS 6 HB2 -0.42 0.17 0.21 -0.04 1.87 1.78 2juwA13 LYS 6 HB3 -0.11 -0.01 0.04 -0.04 1.79 1.66 2juwA13 LYS 6 HG2 -0.04 0.01 0.01 -0.04 1.46 1.41 2juwA13 LYS 6 HG3 -0.10 -0.07 -0.26 -0.04 1.46 0.99 2juwA13 LYS 6 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.55 2juwA13 LYS 6 HD3 -0.18 0.03 -0.05 -0.04 1.68 1.44 2juwA13 LYS 6 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2juwA13 LYS 6 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 2juwA13 TYR 7 H -0.35 0.78 0.35 -0.55 8.29 8.52 2juwA13 TYR 7 HA 0.00 0.05 0.33 -0.75 4.56 4.19 2juwA13 TYR 7 HB2 0.00 -0.11 0.08 -0.04 3.06 3.00 2juwA13 TYR 7 HB3 0.00 0.17 -0.03 -0.04 2.98 3.09 2juwA13 TYR 7 HD2 0.00 0.01 -0.31 -0.04 7.15 6.81 2juwA13 TYR 7 HE2 0.01 0.01 -0.07 -0.04 6.85 6.75 2juwA13 SER 8 H 0.18 0.13 0.16 -0.55 8.46 8.38 2juwA13 SER 8 HA 0.07 0.31 0.79 -0.75 4.49 4.91 2juwA13 SER 8 HB2 0.04 -0.09 -0.01 -0.04 3.95 3.86 2juwA13 SER 8 HB3 0.03 -0.03 0.16 -0.04 3.93 4.05 2juwA13 ASN 9 H 0.05 0.25 0.17 -0.55 8.53 8.45 2juwA13 ASN 9 HA 0.05 0.13 0.38 -0.75 4.76 4.57 2juwA13 ASN 9 HB2 0.03 0.09 0.16 -0.04 2.88 3.11 2juwA13 ASN 9 HB3 0.02 -0.03 0.17 -0.04 2.79 2.91 2juwA13 ASN 9 HD21 0.01 -0.04 -0.20 -0.04 7.03 6.77 2juwA13 ASN 9 HD22 0.01 0.06 -0.08 -0.04 7.74 7.68 2juwA13 THR 10 H 0.03 0.13 -0.06 -0.55 8.28 7.83 2juwA13 THR 10 HA 0.02 0.12 0.35 -0.75 4.39 4.12 2juwA13 THR 10 HB 0.02 0.01 0.00 -0.04 4.32 4.31 2juwA13 THR 10 HG23 0.01 0.03 -0.00 -0.04 1.22 1.22 2juwA13 GLN 11 H 0.05 0.03 -0.50 -0.55 8.47 7.50 2juwA13 GLN 11 HA 0.02 0.12 0.43 -0.75 4.36 4.18 2juwA13 GLN 11 HB2 0.06 -0.01 0.09 -0.04 2.15 2.25 2juwA13 GLN 11 HB3 0.10 -0.03 0.20 -0.04 2.02 2.26 2juwA13 GLN 11 HG2 0.09 0.07 0.05 -0.04 2.40 2.56 2juwA13 GLN 11 HG3 0.03 0.04 -0.13 -0.04 2.39 2.29 2juwA13 GLN 11 HE21 0.01 -0.07 0.13 -0.04 6.97 7.00 2juwA13 GLN 11 HE22 0.01 0.04 0.03 -0.04 7.69 7.73 2juwA13 VAL 12 H 0.04 0.53 0.00 -0.55 8.24 8.27 2juwA13 VAL 12 HA -0.05 0.06 0.50 -0.75 4.13 3.88 2juwA13 VAL 12 HB 0.01 0.09 0.15 -0.04 2.12 2.32 2juwA13 VAL 12 HG13 -0.04 -0.00 -0.05 -0.04 0.97 0.83 2juwA13 VAL 12 HG23 -0.04 0.06 0.00 -0.04 0.95 0.93 2juwA13 GLU 13 H 0.01 0.64 -0.06 -0.55 8.60 8.65 2juwA13 GLU 13 HA 0.00 0.01 0.39 -0.75 4.29 3.94 2juwA13 GLU 13 HB2 0.01 0.05 0.10 -0.04 2.09 2.20 2juwA13 GLU 13 HB3 0.01 0.10 0.16 -0.04 1.99 2.22 2juwA13 GLU 13 HG2 0.00 -0.00 -0.15 -0.04 2.34 2.15 2juwA13 GLU 13 HG3 0.00 -0.01 0.03 -0.04 2.34 2.33 2juwA13 SER 14 H 0.01 0.50 -0.30 -0.55 8.46 8.11 2juwA13 SER 14 HA 0.00 0.01 0.39 -0.75 4.49 4.14 2juwA13 SER 14 HB2 0.01 0.15 0.19 -0.04 3.95 4.25 2juwA13 SER 14 HB3 0.00 -0.05 0.05 -0.04 3.93 3.90 2juwA13 LEU 15 H -0.01 0.42 -0.21 -0.55 8.37 8.03 2juwA13 LEU 15 HA -0.01 0.05 0.53 -0.75 4.35 4.16 2juwA13 LEU 15 HB2 -0.03 0.11 0.23 -0.04 1.64 1.91 2juwA13 LEU 15 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.54 2juwA13 LEU 15 HG -0.02 -0.03 0.05 -0.04 1.64 1.61 2juwA13 LEU 15 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 2juwA13 LEU 15 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80 2juwA13 ILE 16 H -0.01 0.72 0.01 -0.55 8.25 8.41 2juwA13 ILE 16 HA -0.00 0.00 0.40 -0.75 4.18 3.82 2juwA13 ILE 16 HB -0.00 0.10 0.17 -0.04 1.89 2.11 2juwA13 ILE 16 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.43 2juwA13 ILE 16 HG13 -0.01 0.25 0.07 -0.04 1.21 1.48 2juwA13 ILE 16 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 2juwA13 ILE 16 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.74 2juwA13 ALA 17 H 0.00 0.65 -0.16 -0.55 8.40 8.35 2juwA13 ALA 17 HA 0.00 0.00 0.37 -0.75 4.34 3.96 2juwA13 ALA 17 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 2juwA13 GLU 18 H -0.00 0.42 -0.32 -0.55 8.60 8.15 2juwA13 GLU 18 HA 0.00 0.03 0.47 -0.75 4.29 4.03 2juwA13 GLU 18 HB2 -0.00 0.16 0.20 -0.04 2.09 2.41 2juwA13 GLU 18 HB3 -0.00 0.08 0.17 -0.04 1.99 2.20 2juwA13 GLU 18 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.25 2juwA13 GLU 18 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 2juwA13 ILE 19 H -0.00 0.64 -0.04 -0.55 8.25 8.30 2juwA13 ILE 19 HA 0.00 0.02 0.51 -0.75 4.18 3.96 2juwA13 ILE 19 HB 0.00 0.12 0.13 -0.04 1.89 2.09 2juwA13 ILE 19 HG12 -0.01 -0.06 0.03 -0.04 1.49 1.42 2juwA13 ILE 19 HG13 -0.01 0.43 0.13 -0.04 1.21 1.72 2juwA13 ILE 19 HG23 -0.00 -0.03 0.01 -0.04 0.93 0.87 2juwA13 ILE 19 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 2juwA13 LEU 20 H 0.01 0.60 -0.20 -0.55 8.37 8.23 2juwA13 LEU 20 HA 0.01 -0.02 0.50 -0.75 4.35 4.09 2juwA13 LEU 20 HB2 0.01 0.20 0.17 -0.04 1.64 1.98 2juwA13 LEU 20 HB3 0.01 -0.06 0.04 -0.04 1.64 1.58 2juwA13 LEU 20 HG 0.01 0.38 -0.01 -0.04 1.64 1.97 2juwA13 LEU 20 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 2juwA13 LEU 20 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 2juwA13 VAL 21 H 0.01 0.45 -0.26 -0.55 8.24 7.89 2juwA13 VAL 21 HA 0.01 0.01 0.47 -0.75 4.13 3.86 2juwA13 VAL 21 HB 0.01 0.27 0.21 -0.04 2.12 2.56 2juwA13 VAL 21 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 2juwA13 VAL 21 HG23 0.00 0.09 0.09 -0.04 0.95 1.09 2juwA13 VAL 22 H 0.02 0.39 -0.24 -0.55 8.24 7.85 2juwA13 VAL 22 HA 0.05 0.03 0.47 -0.75 4.13 3.93 2juwA13 VAL 22 HB 0.02 0.19 0.22 -0.04 2.12 2.51 2juwA13 VAL 22 HG13 0.06 -0.02 -0.07 -0.04 0.97 0.89 2juwA13 VAL 22 HG23 0.02 0.05 0.11 -0.04 0.95 1.08 2juwA13 LEU 23 H 0.03 0.55 0.01 -0.55 8.37 8.41 2juwA13 LEU 23 HA 0.05 -0.00 0.43 -0.75 4.35 4.07 2juwA13 LEU 23 HB2 0.02 0.12 0.20 -0.04 1.64 1.93 2juwA13 LEU 23 HB3 0.02 -0.03 0.04 -0.04 1.64 1.63 2juwA13 LEU 23 HG 0.01 0.13 0.08 -0.04 1.64 1.83 2juwA13 LEU 23 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2juwA13 LEU 23 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 2juwA13 GLU 24 H 0.03 0.72 -0.21 -0.55 8.60 8.60 2juwA13 GLU 24 HA 0.02 -0.03 0.41 -0.75 4.29 3.94 2juwA13 GLU 24 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 2juwA13 GLU 24 HB3 0.01 0.07 0.12 -0.04 1.99 2.15 2juwA13 GLU 24 HG2 0.00 0.02 -0.06 -0.04 2.34 2.26 2juwA13 GLU 24 HG3 0.01 -0.05 0.06 -0.04 2.34 2.33 2juwA13 LYS 25 H 0.03 0.52 -0.25 -0.55 8.42 8.17 2juwA13 LYS 25 HA -0.04 -0.01 0.43 -0.75 4.32 3.94 2juwA13 LYS 25 HB2 -0.02 0.06 0.18 -0.04 1.87 2.05 2juwA13 LYS 25 HB3 0.00 0.17 0.21 -0.04 1.79 2.13 2juwA13 LYS 25 HG2 -0.27 -0.00 -0.17 -0.04 1.46 0.98 2juwA13 LYS 25 HG3 -0.09 -0.05 0.06 -0.04 1.46 1.33 2juwA13 LYS 25 HD2 -0.14 0.01 -0.01 -0.04 1.69 1.51 2juwA13 LYS 25 HD3 -0.13 -0.05 -0.02 -0.04 1.68 1.44 2juwA13 LYS 25 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.89 2juwA13 LYS 25 HE3 -0.00 0.04 0.00 -0.04 2.99 2.99 2juwA13 HIS 26 H 0.14 0.34 -0.27 -0.55 8.41 8.07 2juwA13 HIS 26 HA -0.00 0.10 0.56 -0.75 4.63 4.54 2juwA13 HIS 26 HB2 -0.00 0.06 0.04 -0.04 3.26 3.31 2juwA13 HIS 26 HB3 -0.00 -0.05 0.03 -0.04 3.20 3.14 2juwA13 HIS 26 HD2 -0.01 0.21 0.02 -0.04 6.97 7.15 2juwA13 HIS 26 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 2juwA13 LYS 27 H 0.05 0.18 -0.60 -0.55 8.42 7.50 2juwA13 LYS 27 HA 0.03 -0.00 0.33 -0.75 4.32 3.92 2juwA13 LYS 27 HB2 0.01 0.06 -0.08 -0.04 1.87 1.82 2juwA13 LYS 27 HB3 0.03 0.14 0.23 -0.04 1.79 2.15 2juwA13 LYS 27 HG2 0.02 -0.07 0.07 -0.04 1.46 1.43 2juwA13 LYS 27 HG3 0.01 -0.02 0.03 -0.04 1.46 1.45 2juwA13 LYS 27 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 2juwA13 LYS 27 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 2juwA13 LYS 27 HE2 0.00 -0.05 0.01 -0.04 2.99 2.92 2juwA13 LYS 27 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 2juwA13 ALA 28 H 0.05 0.41 0.02 -0.55 8.40 8.33 2juwA13 ALA 28 HA 0.02 0.14 0.54 -0.75 4.34 4.29 2juwA13 ALA 28 HB3 0.01 -0.03 0.03 -0.04 1.41 1.38 2juwA13 PRO 29 HA 0.01 0.18 0.49 -0.51 4.44 4.61 2juwA13 PRO 29 HB2 0.00 -0.19 0.13 -0.04 2.28 2.18 2juwA13 PRO 29 HB3 0.01 0.16 0.15 -0.04 2.02 2.30 2juwA13 PRO 29 HG2 0.00 -0.29 0.10 -0.04 2.03 1.80 2juwA13 PRO 29 HG3 0.01 0.15 0.12 -0.04 2.03 2.26 2juwA13 PRO 29 HD2 0.01 0.04 0.26 -0.04 3.68 3.95 2juwA13 PRO 29 HD3 0.01 0.44 0.30 -0.04 3.65 4.36 2juwA13 THR 30 H 0.01 0.21 0.17 -0.55 8.28 8.12 2juwA13 THR 30 HA 0.01 0.13 0.35 -0.75 4.39 4.12 2juwA13 THR 30 HB 0.00 0.00 0.09 -0.04 4.32 4.37 2juwA13 THR 30 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 2juwA13 ASP 31 H 0.00 0.07 -0.19 -0.55 8.40 7.74 2juwA13 ASP 31 HA 0.00 0.12 0.38 -0.75 4.63 4.38 2juwA13 ASP 31 HB2 0.00 0.01 0.05 -0.04 2.71 2.73 2juwA13 ASP 31 HB3 0.00 0.07 0.04 -0.04 2.70 2.77 2juwA13 LEU 32 H -0.00 0.10 -0.22 -0.55 8.37 7.70 2juwA13 LEU 32 HA -0.01 0.08 0.33 -0.75 4.35 4.00 2juwA13 LEU 32 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.68 2juwA13 LEU 32 HB3 -0.01 0.08 0.07 -0.04 1.64 1.75 2juwA13 LEU 32 HG -0.03 -0.01 -0.13 -0.04 1.64 1.43 2juwA13 LEU 32 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 2juwA13 LEU 32 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.85 2juwA13 SER 33 H -0.00 0.49 -0.29 -0.55 8.46 8.12 2juwA13 SER 33 HA -0.01 0.05 0.45 -0.75 4.49 4.23 2juwA13 SER 33 HB2 0.00 -0.04 -0.03 -0.04 3.95 3.85 2juwA13 SER 33 HB3 0.00 0.06 -0.01 -0.04 3.93 3.94 2juwA13 LEU 34 H 0.00 0.54 -0.14 -0.55 8.37 8.22 2juwA13 LEU 34 HA 0.01 0.00 0.45 -0.75 4.35 4.06 2juwA13 LEU 34 HB2 0.00 0.14 0.17 -0.04 1.64 1.92 2juwA13 LEU 34 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 2juwA13 LEU 34 HG 0.01 0.17 0.14 -0.04 1.64 1.92 2juwA13 LEU 34 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2juwA13 LEU 34 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2juwA13 MET 35 H -0.00 0.40 -0.30 -0.55 8.47 8.02 2juwA13 MET 35 HA 0.00 0.03 0.40 -0.75 4.52 4.19 2juwA13 MET 35 HB2 -0.00 0.04 0.11 -0.04 2.15 2.25 2juwA13 MET 35 HB3 -0.01 0.15 0.16 -0.04 2.03 2.29 2juwA13 MET 35 HG2 -0.01 -0.02 -0.02 -0.04 2.63 2.54 2juwA13 MET 35 HG3 -0.01 -0.00 -0.20 -0.04 2.56 2.30 2juwA13 MET 35 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 2juwA13 ALA 36 H -0.01 0.54 -0.14 -0.55 8.40 8.24 2juwA13 ALA 36 HA -0.03 0.03 0.44 -0.75 4.34 4.03 2juwA13 ALA 36 HB3 -0.03 0.02 0.13 -0.04 1.41 1.48 2juwA13 LEU 37 H -0.00 0.81 -0.05 -0.55 8.37 8.58 2juwA13 LEU 37 HA 0.01 -0.04 0.38 -0.75 4.35 3.95 2juwA13 LEU 37 HB2 0.02 0.16 0.22 -0.04 1.64 1.99 2juwA13 LEU 37 HB3 0.04 -0.02 -0.01 -0.04 1.64 1.60 2juwA13 LEU 37 HG 0.02 -0.01 -0.02 -0.04 1.64 1.59 2juwA13 LEU 37 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 2juwA13 LEU 37 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 2juwA13 GLY 38 H 0.02 0.62 -0.15 -0.55 8.43 8.37 2juwA13 GLY 38 HA2 0.04 -0.01 0.31 -0.51 4.01 3.84 2juwA13 GLY 38 HA3 0.02 0.09 0.31 -0.51 4.01 3.92 2juwA13 ASN 39 H 0.01 0.31 -0.65 -0.55 8.53 7.65 2juwA13 ASN 39 HA 0.03 0.13 0.83 -0.75 4.76 4.99 2juwA13 ASN 39 HB2 -0.01 0.15 0.19 -0.04 2.88 3.16 2juwA13 ASN 39 HB3 -0.00 -0.06 0.01 -0.04 2.79 2.70 2juwA13 ASN 39 HD21 -0.00 0.60 0.13 -0.04 7.03 7.71 2juwA13 ASN 39 HD22 0.00 -0.09 -0.02 -0.04 7.74 7.59 2juwA13 CYS 40 H -0.00 0.70 0.19 -0.55 8.50 8.84 2juwA13 CYS 40 HA -0.01 0.05 0.40 -0.75 4.58 4.27 2juwA13 CYS 40 HB2 -0.02 -0.03 0.04 -0.04 2.97 2.92 2juwA13 CYS 40 HB3 -0.04 0.03 0.10 -0.04 2.97 3.03 2juwA13 VAL 41 H 0.00 0.67 0.04 -0.55 8.24 8.41 2juwA13 VAL 41 HA -0.07 0.04 0.43 -0.75 4.13 3.78 2juwA13 VAL 41 HB 0.01 0.06 0.05 -0.04 2.12 2.19 2juwA13 VAL 41 HG13 -0.24 -0.01 -0.11 -0.04 0.97 0.57 2juwA13 VAL 41 HG23 0.04 0.06 0.05 -0.04 0.95 1.05 2juwA13 THR 42 H 0.01 0.27 -0.43 -0.55 8.28 7.58 2juwA13 THR 42 HA -0.03 0.03 0.30 -0.75 4.39 3.93 2juwA13 THR 42 HB 0.02 0.12 0.08 -0.04 4.32 4.50 2juwA13 THR 42 HG23 0.00 -0.02 0.04 -0.04 1.22 1.20 2juwA13 HIS 43 H 0.09 0.35 -0.44 -0.55 8.41 7.86 2juwA13 HIS 43 HA -0.02 0.06 0.61 -0.75 4.63 4.52 2juwA13 HIS 43 HB2 -0.02 0.19 0.13 -0.04 3.26 3.52 2juwA13 HIS 43 HB3 -0.03 0.07 0.15 -0.04 3.20 3.35 2juwA13 HIS 43 HD2 -0.02 -0.00 -0.14 -0.04 6.97 6.76 2juwA13 HIS 43 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 2juwA13 LEU 44 H 0.05 0.58 -0.08 -0.55 8.37 8.36 2juwA13 LEU 44 HA -0.00 0.03 0.58 -0.75 4.35 4.20 2juwA13 LEU 44 HB2 -0.06 0.17 0.18 -0.04 1.64 1.89 2juwA13 LEU 44 HB3 -0.05 -0.05 0.03 -0.04 1.64 1.53 2juwA13 LEU 44 HG 0.02 0.20 0.11 -0.04 1.64 1.92 2juwA13 LEU 44 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 2juwA13 LEU 44 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2juwA13 LEU 45 H -0.06 0.48 -0.20 -0.55 8.37 8.04 2juwA13 LEU 45 HA -0.08 0.02 0.31 -0.75 4.35 3.84 2juwA13 LEU 45 HB2 -0.12 0.12 0.06 -0.04 1.64 1.66 2juwA13 LEU 45 HB3 -0.06 0.12 0.06 -0.04 1.64 1.72 2juwA13 LEU 45 HG -0.07 -0.05 0.02 -0.04 1.64 1.50 2juwA13 LEU 45 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.70 2juwA13 LEU 45 HD23 -0.03 0.05 -0.02 -0.04 0.89 0.85 2juwA13 GLU 46 H -0.09 0.16 -0.69 -0.55 8.60 7.44 2juwA13 GLU 46 HA -0.07 0.10 0.64 -0.75 4.29 4.21 2juwA13 GLU 46 HB2 -0.09 0.06 0.13 -0.04 2.09 2.14 2juwA13 GLU 46 HB3 -0.22 0.09 0.22 -0.04 1.99 2.04 2juwA13 GLU 46 HG2 -0.08 -0.03 0.05 -0.04 2.34 2.24 2juwA13 GLU 46 HG3 -0.09 -0.05 0.02 -0.04 2.34 2.18 2juwA13 ARG 47 H -0.13 0.39 -0.03 -0.55 8.46 8.13 2juwA13 ARG 47 HA -0.09 0.06 0.33 -0.75 4.34 3.88 2juwA13 ARG 47 HB2 -0.17 -0.02 0.11 -0.04 1.90 1.78 2juwA13 ARG 47 HB3 -0.07 0.03 0.19 -0.04 1.80 1.91 2juwA13 ARG 47 HG2 -0.03 0.01 -0.24 -0.04 1.67 1.38 2juwA13 ARG 47 HG3 -0.04 -0.03 0.03 -0.04 1.67 1.59 2juwA13 ARG 47 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 2juwA13 ARG 47 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.18 2juwA13 LYS 48 H -0.06 0.56 -0.02 -0.55 8.42 8.35 2juwA13 LYS 48 HA -0.03 0.12 0.54 -0.75 4.32 4.20 2juwA13 LYS 48 HB2 -0.04 0.13 0.04 -0.04 1.87 1.96 2juwA13 LYS 48 HB3 -0.03 -0.07 0.12 -0.04 1.79 1.77 2juwA13 LYS 48 HG2 -0.02 -0.00 -0.07 -0.04 1.46 1.33 2juwA13 LYS 48 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 2juwA13 LYS 48 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.61 2juwA13 LYS 48 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 2juwA13 LYS 48 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 2juwA13 LYS 48 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2juwA13 VAL 49 H -0.05 0.19 -0.61 -0.55 8.24 7.23 2juwA13 VAL 49 HA -0.02 0.14 0.89 -0.75 4.13 4.38 2juwA13 VAL 49 HB -0.04 0.54 0.12 -0.04 2.12 2.71 2juwA13 VAL 49 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.72 2juwA13 VAL 49 HG23 -0.05 -0.03 -0.17 -0.04 0.95 0.66 2juwA13 PRO 50 HA -0.02 0.11 0.43 -0.51 4.44 4.45 2juwA13 PRO 50 HB2 -0.01 -0.16 -0.02 -0.04 2.28 2.04 2juwA13 PRO 50 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 2juwA13 PRO 50 HG2 -0.01 -0.09 0.08 -0.04 2.03 1.97 2juwA13 PRO 50 HG3 -0.01 0.09 0.08 -0.04 2.03 2.14 2juwA13 PRO 50 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 2juwA13 PRO 50 HD3 -0.01 0.21 0.08 -0.04 3.65 3.89 2juwA13 SER 51 H -0.02 0.15 0.19 -0.55 8.46 8.24 2juwA13 SER 51 HA -0.02 0.20 0.31 -0.75 4.49 4.22 2juwA13 SER 51 HB2 -0.01 0.04 0.05 -0.04 3.95 3.98 2juwA13 SER 51 HB3 -0.02 0.09 0.17 -0.04 3.93 4.14 2juwA13 GLU 52 H -0.01 0.10 -0.03 -0.55 8.60 8.11 2juwA13 GLU 52 HA -0.00 0.10 0.41 -0.75 4.29 4.04 2juwA13 GLU 52 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 2juwA13 GLU 52 HB3 -0.00 0.03 0.04 -0.04 1.99 2.02 2juwA13 GLU 52 HG2 -0.00 0.04 0.05 -0.04 2.34 2.38 2juwA13 GLU 52 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.33 2juwA13 SER 53 H -0.01 0.14 -0.38 -0.55 8.46 7.67 2juwA13 SER 53 HA 0.00 0.03 0.35 -0.75 4.49 4.11 2juwA13 SER 53 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.91 2juwA13 SER 53 HB3 -0.01 0.17 0.01 -0.04 3.93 4.06 2juwA13 ARG 54 H -0.01 0.43 -0.44 -0.55 8.46 7.88 2juwA13 ARG 54 HA -0.02 0.05 0.30 -0.75 4.34 3.91 2juwA13 ARG 54 HB2 -0.01 0.10 0.12 -0.04 1.90 2.07 2juwA13 ARG 54 HB3 -0.02 -0.07 -0.02 -0.04 1.80 1.64 2juwA13 ARG 54 HG2 -0.03 0.28 0.03 -0.04 1.67 1.91 2juwA13 ARG 54 HG3 -0.02 0.23 -0.18 -0.04 1.67 1.66 2juwA13 ARG 54 HD2 -0.02 -0.07 0.07 -0.04 3.22 3.16 2juwA13 ARG 54 HD3 -0.03 -0.09 0.01 -0.04 3.22 3.07 2juwA13 GLN 55 H -0.00 0.32 -0.25 -0.55 8.47 7.99 2juwA13 GLN 55 HA 0.01 0.05 0.39 -0.75 4.36 4.06 2juwA13 GLN 55 HB2 0.00 0.06 0.15 -0.04 2.15 2.32 2juwA13 GLN 55 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 2juwA13 GLN 55 HG2 0.00 -0.01 0.04 -0.04 2.40 2.40 2juwA13 GLN 55 HG3 -0.00 0.09 0.10 -0.04 2.39 2.54 2juwA13 GLN 55 HE21 -0.00 0.11 0.12 -0.04 6.97 7.15 2juwA13 GLN 55 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 2juwA13 ALA 56 H 0.01 0.23 -0.12 -0.55 8.40 7.97 2juwA13 ALA 56 HA 0.02 0.02 0.37 -0.75 4.34 4.00 2juwA13 ALA 56 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2juwA13 VAL 57 H 0.01 0.73 -0.09 -0.55 8.24 8.34 2juwA13 VAL 57 HA 0.04 -0.01 0.41 -0.75 4.13 3.82 2juwA13 VAL 57 HB -0.01 0.12 0.11 -0.04 2.12 2.31 2juwA13 VAL 57 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.77 2juwA13 VAL 57 HG23 -0.00 0.04 -0.00 -0.04 0.95 0.95 2juwA13 ALA 58 H 0.02 0.72 -0.09 -0.55 8.40 8.52 2juwA13 ALA 58 HA 0.11 -0.02 0.38 -0.75 4.34 4.06 2juwA13 ALA 58 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 2juwA13 GLU 59 H 0.04 0.67 -0.09 -0.55 8.60 8.67 2juwA13 GLU 59 HA 0.04 0.00 0.43 -0.75 4.29 4.00 2juwA13 GLU 59 HB2 0.03 0.07 0.18 -0.04 2.09 2.33 2juwA13 GLU 59 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 2juwA13 GLU 59 HG2 0.02 -0.06 0.04 -0.04 2.34 2.30 2juwA13 GLU 59 HG3 0.02 0.32 0.10 -0.04 2.34 2.74 2juwA13 GLN 60 H 0.05 0.71 -0.06 -0.55 8.47 8.63 2juwA13 GLN 60 HA 0.03 0.00 0.42 -0.75 4.36 4.05 2juwA13 GLN 60 HB2 0.07 0.10 0.20 -0.04 2.15 2.48 2juwA13 GLN 60 HB3 0.05 -0.06 0.02 -0.04 2.02 2.00 2juwA13 GLN 60 HG2 0.03 -0.06 0.04 -0.04 2.40 2.37 2juwA13 GLN 60 HG3 0.03 0.10 0.12 -0.04 2.39 2.60 2juwA13 GLN 60 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2juwA13 GLN 60 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 2juwA13 PHE 61 H 0.19 0.78 -0.04 -0.55 8.34 8.71 2juwA13 PHE 61 HA 0.00 -0.00 0.41 -0.75 4.62 4.27 2juwA13 PHE 61 HB2 0.00 0.01 0.10 -0.04 3.15 3.22 2juwA13 PHE 61 HB3 -0.00 0.08 0.15 -0.04 3.06 3.26 2juwA13 PHE 61 HD2 -0.00 0.02 -0.06 -0.04 7.28 7.20 2juwA13 PHE 61 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 2juwA13 PHE 61 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 2juwA13 ALA 62 H 0.13 0.70 -0.09 -0.55 8.40 8.59 2juwA13 ALA 62 HA -0.15 -0.01 0.41 -0.75 4.34 3.84 2juwA13 ALA 62 HB3 0.04 0.02 0.13 -0.04 1.41 1.55 2juwA13 LYS 63 H -0.02 0.59 -0.20 -0.55 8.42 8.24 2juwA13 LYS 63 HA -0.04 0.01 0.48 -0.75 4.32 4.02 2juwA13 LYS 63 HB2 -0.01 0.06 0.14 -0.04 1.87 2.03 2juwA13 LYS 63 HB3 -0.01 0.10 0.17 -0.04 1.79 2.01 2juwA13 LYS 63 HG2 -0.02 -0.02 -0.13 -0.04 1.46 1.25 2juwA13 LYS 63 HG3 -0.02 -0.04 0.06 -0.04 1.46 1.42 2juwA13 LYS 63 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.60 2juwA13 LYS 63 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 2juwA13 LYS 63 HE2 0.00 0.07 -0.00 -0.04 2.99 3.02 2juwA13 LYS 63 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.91 2juwA13 ALA 64 H -0.08 0.62 -0.13 -0.55 8.40 8.27 2juwA13 ALA 64 HA -0.06 0.01 0.51 -0.75 4.34 4.05 2juwA13 ALA 64 HB3 -0.07 0.03 0.12 -0.04 1.41 1.44 2juwA13 LEU 65 H -0.29 0.59 -0.19 -0.55 8.37 7.94 2juwA13 LEU 65 HA -0.23 0.01 0.45 -0.75 4.35 3.82 2juwA13 LEU 65 HB2 -0.65 0.11 0.13 -0.04 1.64 1.20 2juwA13 LEU 65 HB3 -0.23 0.14 0.23 -0.04 1.64 1.74 2juwA13 LEU 65 HG -0.13 -0.02 -0.14 -0.04 1.64 1.31 2juwA13 LEU 65 HD13 -0.22 -0.01 0.00 -0.04 0.93 0.66 2juwA13 LEU 65 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 2juwA13 ALA 66 H -0.11 0.69 -0.00 -0.55 8.40 8.43 2juwA13 ALA 66 HA -0.05 0.01 0.38 -0.75 4.34 3.92 2juwA13 ALA 66 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 2juwA13 GLN 67 H -0.06 0.39 -0.47 -0.55 8.47 7.78 2juwA13 GLN 67 HA -0.03 0.03 0.52 -0.75 4.36 4.13 2juwA13 GLN 67 HB2 -0.03 0.13 0.15 -0.04 2.15 2.35 2juwA13 GLN 67 HB3 -0.04 0.09 0.21 -0.04 2.02 2.23 2juwA13 GLN 67 HG2 -0.02 -0.05 -0.13 -0.04 2.40 2.16 2juwA13 GLN 67 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.35 2juwA13 GLN 67 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2juwA13 GLN 67 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2juwA13 SER 68 H -0.06 0.70 -0.04 -0.55 8.46 8.52 2juwA13 SER 68 HA -0.02 -0.01 0.34 -0.75 4.49 4.05 2juwA13 SER 68 HB2 -0.03 -0.06 0.05 -0.04 3.95 3.88 2juwA13 SER 68 HB3 -0.04 -0.02 0.12 -0.04 3.93 3.95 2juwA13 VAL 69 H -0.04 0.40 -0.39 -0.55 8.24 7.66 2juwA13 VAL 69 HA -0.02 0.06 0.59 -0.75 4.13 4.01 2juwA13 VAL 69 HB -0.03 0.15 0.07 -0.04 2.12 2.27 2juwA13 VAL 69 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.88 2juwA13 VAL 69 HG23 -0.04 0.08 0.02 -0.04 0.95 0.97 2juwA13 LYS 70 H -0.02 0.34 -0.35 -0.55 8.42 7.84 2juwA13 LYS 70 HA -0.02 0.11 0.65 -0.75 4.32 4.30 2juwA13 LYS 70 HB2 -0.02 0.05 0.13 -0.04 1.87 1.98 2juwA13 LYS 70 HB3 -0.02 0.10 0.21 -0.04 1.79 2.04 2juwA13 LYS 70 HG2 -0.03 -0.04 -0.07 -0.04 1.46 1.29 2juwA13 LYS 70 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.45 2juwA13 LYS 70 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 2juwA13 LYS 70 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.58 2juwA13 LYS 70 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.90 2juwA13 LYS 70 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 2juwA13 SER 71 H -0.01 0.62 0.10 -0.55 8.46 8.62 2juwA13 SER 71 HA -0.01 0.04 0.40 -0.75 4.49 4.17 2juwA13 SER 71 HB2 0.04 -0.03 0.12 -0.04 3.95 4.04 2juwA13 SER 71 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 2juwA13 ASN 72 H 0.01 0.17 -0.90 -0.55 8.53 7.26 2juwA13 ASN 72 HA 0.17 0.15 0.75 -0.75 4.76 5.08 2juwA13 ASN 72 HB2 0.03 0.12 0.05 -0.04 2.88 3.04 2juwA13 ASN 72 HB3 0.01 0.09 -0.02 -0.04 2.79 2.84 2juwA13 ASN 72 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 2juwA13 ASN 72 HD22 0.03 -0.06 0.02 -0.04 7.74 7.69 2juwA13 LEU 73 H -0.04 0.36 -0.26 -0.55 8.37 7.88 2juwA13 LEU 73 HA -0.10 0.08 0.52 -0.75 4.35 4.10 2juwA13 LEU 73 HB2 -0.07 0.24 0.17 -0.04 1.64 1.94 2juwA13 LEU 73 HB3 -0.10 -0.08 0.05 -0.04 1.64 1.47 2juwA13 LEU 73 HG -0.05 -0.04 0.05 -0.04 1.64 1.56 2juwA13 LEU 73 HD13 -0.03 -0.03 0.04 -0.04 0.93 0.87 2juwA13 LEU 73 HD23 -0.03 -0.02 0.05 -0.04 0.89 0.85 2juwA13 GLU 74 H -0.16 0.11 -0.39 -0.55 8.60 7.62 2juwA13 GLU 74 HA -0.29 0.05 0.61 -0.75 4.29 3.91 2juwA13 GLU 74 HB2 -0.23 0.01 -0.05 -0.04 2.09 1.77 2juwA13 GLU 74 HB3 -0.15 -0.02 0.03 -0.04 1.99 1.81 2juwA13 GLU 74 HG2 -0.14 0.11 0.00 -0.04 2.34 2.28 2juwA13 GLU 74 HG3 -0.72 -0.03 -0.09 -0.04 2.34 1.46 2juwA13 HIS 75 H -0.22 0.10 0.13 -0.55 8.41 7.88 2juwA13 HIS 75 HA -0.03 0.13 0.52 -0.75 4.63 4.49 2juwA13 HIS 75 HB2 0.01 -0.01 0.20 -0.04 3.26 3.41 2juwA13 HIS 75 HB3 0.04 -0.03 0.02 -0.04 3.20 3.19 2juwA13 HIS 75 HD2 -0.01 -0.03 0.07 -0.04 6.97 6.96 2juwA13 HIS 75 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 2juwA13 HIS 76 H 0.13 0.23 0.13 -0.55 8.41 8.36 2juwA13 HIS 76 HA -0.01 0.14 0.46 -0.75 4.63 4.46 2juwA13 HIS 76 HB2 -0.03 -0.01 0.18 -0.04 3.26 3.36 2juwA13 HIS 76 HB3 -0.08 -0.04 0.18 -0.04 3.20 3.22 2juwA13 HIS 76 HD2 -0.04 -0.04 -0.05 -0.04 6.97 6.80 2juwA13 HIS 76 HE1 -0.02 0.06 0.13 -0.04 7.75 7.87 2juwA13 HIS 77 H 0.16 0.51 -0.51 -0.55 8.41 8.02 2juwA13 HIS 77 HA -0.02 0.17 0.84 -0.75 4.63 4.87 2juwA13 HIS 77 HB2 0.02 -0.01 -0.12 -0.04 3.26 3.11 2juwA13 HIS 77 HB3 0.02 0.02 -0.04 -0.04 3.20 3.15 2juwA13 HIS 77 HD2 0.09 -0.14 -0.31 -0.04 6.97 6.56 2juwA13 HIS 77 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.71 2juwA13 HIS 78 H 0.11 0.13 0.08 -0.55 8.41 8.19 2juwA13 HIS 78 HA -0.02 0.11 0.66 -0.75 4.63 4.63 2juwA13 HIS 78 HB2 -0.07 -0.03 0.15 -0.04 3.26 3.27 2juwA13 HIS 78 HB3 -0.24 0.05 -0.06 -0.04 3.20 2.90 2juwA13 HIS 78 HD2 -0.02 0.03 -0.01 -0.04 6.97 6.93 2juwA13 HIS 78 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 2juwA13 HIS 79 H 0.09 0.21 0.19 -0.55 8.41 8.34 2juwA13 HIS 79 HA -0.04 0.01 0.45 -0.75 4.63 4.29 2juwA13 HIS 79 HB2 -0.01 0.07 0.12 -0.04 3.26 3.40 2juwA13 HIS 79 HB3 -0.01 0.02 0.16 -0.04 3.20 3.33 2juwA13 HIS 79 HD2 0.01 0.11 -0.20 -0.04 6.97 6.84 2juwA13 HIS 79 HE1 -0.02 -0.00 -0.00 -0.04 7.75 7.68 2juwA13 HIS 80 H -0.15 0.12 0.12 -0.55 8.41 7.96 2juwA13 HIS 80 HA 0.06 0.20 0.48 -0.75 4.63 4.60 2juwA13 HIS 80 HB2 -0.04 -0.00 0.10 -0.04 3.26 3.28 2juwA13 HIS 80 HB3 0.00 0.01 0.06 -0.04 3.20 3.22 2juwA13 HIS 80 HD2 -0.01 -0.02 0.06 -0.04 6.97 6.96 2juwA13 HIS 80 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63