============================================================================= 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 -6.106 15.477 -3.602 -99.200 -91.000 HIS 26 0.900 5.846 0.829 14.284 -99.200 -91.000 HIS 43 0.900 -7.989 1.082 6.060 -99.200 -91.000 PHE 61 1.000 -1.798 0.692 -4.454 -99.200 -91.000 HIS 75 0.900 15.311 -0.652 -19.644 -99.200 -91.000 HIS 76 0.900 20.466 4.077 -24.780 -99.200 -91.000 HIS 77 0.900 12.370 7.545 -21.972 -99.200 -91.000 HIS 78 0.900 15.602 5.179 -27.056 -99.200 -91.000 HIS 79 0.900 13.346 -3.996 -25.840 -99.200 -91.000 HIS 80 0.900 20.965 -1.803 -28.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2juwA1 MET 1 HA -0.01 -0.03 0.14 -0.75 4.52 3.87 2juwA1 MET 1 HB2 -0.01 -0.01 -0.08 -0.04 2.15 2.02 2juwA1 MET 1 HB3 -0.01 -0.09 0.03 -0.04 2.03 1.93 2juwA1 MET 1 HG2 -0.00 -0.00 0.03 -0.04 2.63 2.62 2juwA1 MET 1 HG3 -0.01 0.01 0.02 -0.04 2.56 2.54 2juwA1 MET 1 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 2juwA1 ALA 2 H -0.01 0.14 0.04 -0.55 8.40 8.02 2juwA1 ALA 2 HA -0.02 0.19 0.93 -0.75 4.34 4.69 2juwA1 ALA 2 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 2juwA1 ILE 3 H -0.02 0.27 -0.01 -0.55 8.25 7.94 2juwA1 ILE 3 HA -0.03 0.19 0.94 -0.75 4.18 4.53 2juwA1 ILE 3 HB -0.04 -0.01 0.11 -0.04 1.89 1.90 2juwA1 ILE 3 HG12 -0.02 0.06 -0.16 -0.04 1.49 1.33 2juwA1 ILE 3 HG13 -0.02 -0.04 -0.42 -0.04 1.21 0.69 2juwA1 ILE 3 HG23 -0.06 -0.00 -0.16 -0.04 0.93 0.66 2juwA1 ILE 3 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.75 2juwA1 GLN 4 H -0.03 0.21 -0.02 -0.55 8.47 8.09 2juwA1 GLN 4 HA -0.05 0.08 0.72 -0.75 4.36 4.37 2juwA1 GLN 4 HB2 -0.03 0.02 -0.01 -0.04 2.15 2.10 2juwA1 GLN 4 HB3 -0.02 0.01 0.04 -0.04 2.02 2.00 2juwA1 GLN 4 HG2 -0.03 -0.02 0.02 -0.04 2.40 2.33 2juwA1 GLN 4 HG3 -0.02 0.02 -0.00 -0.04 2.39 2.35 2juwA1 GLN 4 HE21 -0.01 -0.02 0.06 -0.04 6.97 6.95 2juwA1 GLN 4 HE22 -0.01 0.05 0.06 -0.04 7.69 7.75 2juwA1 SER 5 H -0.08 0.20 0.14 -0.55 8.46 8.18 2juwA1 SER 5 HA -0.19 0.18 0.91 -0.75 4.49 4.63 2juwA1 SER 5 HB2 -0.21 -0.09 -0.13 -0.04 3.95 3.47 2juwA1 SER 5 HB3 -0.60 0.06 -0.16 -0.04 3.93 3.18 2juwA1 LYS 6 H -0.10 0.20 0.09 -0.55 8.42 8.06 2juwA1 LYS 6 HA 0.01 0.12 0.58 -0.75 4.32 4.27 2juwA1 LYS 6 HB2 0.21 -0.03 0.08 -0.04 1.87 2.09 2juwA1 LYS 6 HB3 0.08 0.04 0.05 -0.04 1.79 1.92 2juwA1 LYS 6 HG2 0.03 0.04 0.02 -0.04 1.46 1.51 2juwA1 LYS 6 HG3 0.03 -0.03 0.08 -0.04 1.46 1.51 2juwA1 LYS 6 HD2 0.14 -0.01 0.03 -0.04 1.69 1.81 2juwA1 LYS 6 HD3 0.07 0.02 0.01 -0.04 1.68 1.74 2juwA1 LYS 6 HE2 0.05 0.01 0.02 -0.04 2.99 3.03 2juwA1 LYS 6 HE3 0.05 0.02 0.01 -0.04 2.99 3.03 2juwA1 TYR 7 H -0.03 0.09 -0.08 -0.55 8.29 7.72 2juwA1 TYR 7 HA 0.01 0.16 0.87 -0.75 4.56 4.83 2juwA1 TYR 7 HB2 0.01 0.02 0.05 -0.04 3.06 3.10 2juwA1 TYR 7 HB3 0.01 0.04 0.04 -0.04 2.98 3.03 2juwA1 TYR 7 HD2 0.01 -0.03 0.04 -0.04 7.15 7.13 2juwA1 TYR 7 HE2 0.01 0.03 0.02 -0.04 6.85 6.86 2juwA1 SER 8 H 0.02 0.29 -0.08 -0.55 8.46 8.14 2juwA1 SER 8 HA -0.09 0.16 0.40 -0.75 4.49 4.21 2juwA1 SER 8 HB2 -0.00 -0.18 0.08 -0.04 3.95 3.81 2juwA1 SER 8 HB3 -0.03 0.01 0.17 -0.04 3.93 4.04 2juwA1 ASN 9 H -0.03 0.24 0.18 -0.55 8.53 8.38 2juwA1 ASN 9 HA 0.02 0.12 0.40 -0.75 4.76 4.54 2juwA1 ASN 9 HB2 0.00 0.05 0.08 -0.04 2.88 2.97 2juwA1 ASN 9 HB3 -0.01 0.09 0.14 -0.04 2.79 2.97 2juwA1 ASN 9 HD21 -0.02 0.04 0.12 -0.04 7.03 7.13 2juwA1 ASN 9 HD22 -0.02 0.06 0.07 -0.04 7.74 7.81 2juwA1 THR 10 H 0.00 0.08 -0.22 -0.55 8.28 7.59 2juwA1 THR 10 HA 0.01 0.13 0.47 -0.75 4.39 4.24 2juwA1 THR 10 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 2juwA1 THR 10 HG23 0.01 0.03 -0.05 -0.04 1.22 1.16 2juwA1 GLN 11 H 0.02 0.05 -0.33 -0.55 8.47 7.68 2juwA1 GLN 11 HA 0.03 0.08 0.37 -0.75 4.36 4.09 2juwA1 GLN 11 HB2 0.04 -0.03 0.13 -0.04 2.15 2.26 2juwA1 GLN 11 HB3 0.08 0.12 0.07 -0.04 2.02 2.25 2juwA1 GLN 11 HG2 0.09 -0.00 0.01 -0.04 2.40 2.46 2juwA1 GLN 11 HG3 0.06 -0.00 -0.18 -0.04 2.39 2.23 2juwA1 GLN 11 HE21 0.03 0.03 0.00 -0.04 6.97 6.98 2juwA1 GLN 11 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.66 2juwA1 VAL 12 H 0.07 0.62 -0.15 -0.55 8.24 8.23 2juwA1 VAL 12 HA 0.07 0.04 0.33 -0.75 4.13 3.82 2juwA1 VAL 12 HB 0.06 0.04 0.10 -0.04 2.12 2.28 2juwA1 VAL 12 HG13 0.07 -0.00 -0.07 -0.04 0.97 0.92 2juwA1 VAL 12 HG23 0.19 0.08 -0.10 -0.04 0.95 1.09 2juwA1 GLU 13 H 0.03 0.62 -0.14 -0.55 8.60 8.56 2juwA1 GLU 13 HA 0.02 0.02 0.36 -0.75 4.29 3.93 2juwA1 GLU 13 HB2 0.02 0.09 0.16 -0.04 2.09 2.31 2juwA1 GLU 13 HB3 0.01 0.04 0.12 -0.04 1.99 2.12 2juwA1 GLU 13 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 2juwA1 GLU 13 HG3 0.01 -0.02 0.05 -0.04 2.34 2.35 2juwA1 SER 14 H 0.02 0.52 -0.28 -0.55 8.46 8.18 2juwA1 SER 14 HA 0.01 0.02 0.49 -0.75 4.49 4.26 2juwA1 SER 14 HB2 0.02 0.10 0.15 -0.04 3.95 4.17 2juwA1 SER 14 HB3 0.01 -0.05 0.05 -0.04 3.93 3.90 2juwA1 LEU 15 H 0.03 0.54 -0.19 -0.55 8.37 8.20 2juwA1 LEU 15 HA 0.02 0.03 0.52 -0.75 4.35 4.16 2juwA1 LEU 15 HB2 0.03 0.06 0.12 -0.04 1.64 1.81 2juwA1 LEU 15 HB3 0.03 0.13 0.20 -0.04 1.64 1.96 2juwA1 LEU 15 HG 0.02 -0.03 -0.12 -0.04 1.64 1.47 2juwA1 LEU 15 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 2juwA1 LEU 15 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2juwA1 ILE 16 H 0.02 0.68 -0.03 -0.55 8.25 8.37 2juwA1 ILE 16 HA 0.02 0.02 0.45 -0.75 4.18 3.92 2juwA1 ILE 16 HB 0.02 0.13 0.16 -0.04 1.89 2.16 2juwA1 ILE 16 HG12 0.03 -0.04 0.02 -0.04 1.49 1.45 2juwA1 ILE 16 HG13 0.03 0.29 0.10 -0.04 1.21 1.59 2juwA1 ILE 16 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.82 2juwA1 ILE 16 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 2juwA1 ALA 17 H 0.01 0.64 -0.13 -0.55 8.40 8.38 2juwA1 ALA 17 HA 0.00 0.01 0.41 -0.75 4.34 4.00 2juwA1 ALA 17 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 2juwA1 GLU 18 H 0.01 0.38 -0.51 -0.55 8.60 7.93 2juwA1 GLU 18 HA -0.00 0.04 0.44 -0.75 4.29 4.01 2juwA1 GLU 18 HB2 0.01 0.14 0.16 -0.04 2.09 2.35 2juwA1 GLU 18 HB3 0.01 0.09 0.18 -0.04 1.99 2.23 2juwA1 GLU 18 HG2 0.00 -0.03 -0.08 -0.04 2.34 2.19 2juwA1 GLU 18 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 2juwA1 ILE 19 H 0.01 0.55 -0.02 -0.55 8.25 8.24 2juwA1 ILE 19 HA 0.00 0.05 0.56 -0.75 4.18 4.04 2juwA1 ILE 19 HB 0.01 -0.05 0.08 -0.04 1.89 1.90 2juwA1 ILE 19 HG12 0.01 0.16 0.30 -0.04 1.49 1.92 2juwA1 ILE 19 HG13 0.01 0.02 -0.03 -0.04 1.21 1.17 2juwA1 ILE 19 HG23 0.01 0.03 0.05 -0.04 0.93 0.98 2juwA1 ILE 19 HD13 0.03 -0.03 -0.01 -0.04 0.88 0.83 2juwA1 LEU 20 H -0.00 0.48 -0.31 -0.55 8.37 7.99 2juwA1 LEU 20 HA -0.02 0.02 0.58 -0.75 4.35 4.18 2juwA1 LEU 20 HB2 -0.01 0.21 0.16 -0.04 1.64 1.96 2juwA1 LEU 20 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.55 2juwA1 LEU 20 HG 0.00 0.34 0.06 -0.04 1.64 2.00 2juwA1 LEU 20 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 2juwA1 LEU 20 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.82 2juwA1 VAL 21 H -0.02 0.44 -0.22 -0.55 8.24 7.89 2juwA1 VAL 21 HA -0.04 0.01 0.47 -0.75 4.13 3.82 2juwA1 VAL 21 HB -0.01 0.26 0.23 -0.04 2.12 2.55 2juwA1 VAL 21 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 2juwA1 VAL 21 HG23 -0.01 0.10 0.09 -0.04 0.95 1.09 2juwA1 VAL 22 H -0.02 0.38 -0.27 -0.55 8.24 7.78 2juwA1 VAL 22 HA -0.03 0.04 0.46 -0.75 4.13 3.84 2juwA1 VAL 22 HB 0.01 0.20 0.20 -0.04 2.12 2.49 2juwA1 VAL 22 HG13 0.09 -0.02 -0.09 -0.04 0.97 0.91 2juwA1 VAL 22 HG23 0.01 0.07 0.07 -0.04 0.95 1.05 2juwA1 LEU 23 H -0.06 0.53 -0.12 -0.55 8.37 8.16 2juwA1 LEU 23 HA -0.26 0.00 0.47 -0.75 4.35 3.81 2juwA1 LEU 23 HB2 -0.06 0.14 0.21 -0.04 1.64 1.89 2juwA1 LEU 23 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.54 2juwA1 LEU 23 HG -0.00 0.27 0.13 -0.04 1.64 2.00 2juwA1 LEU 23 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.87 2juwA1 LEU 23 HD23 0.08 -0.03 0.01 -0.04 0.89 0.92 2juwA1 GLU 24 H -0.13 0.72 -0.10 -0.55 8.60 8.55 2juwA1 GLU 24 HA -0.12 -0.01 0.42 -0.75 4.29 3.83 2juwA1 GLU 24 HB2 -0.06 0.01 0.10 -0.04 2.09 2.10 2juwA1 GLU 24 HB3 -0.07 0.07 0.09 -0.04 1.99 2.05 2juwA1 GLU 24 HG2 -0.05 0.02 -0.00 -0.04 2.34 2.27 2juwA1 GLU 24 HG3 -0.04 -0.03 0.08 -0.04 2.34 2.31 2juwA1 LYS 25 H -0.20 0.41 -0.46 -0.55 8.42 7.62 2juwA1 LYS 25 HA -0.05 -0.01 0.40 -0.75 4.32 3.90 2juwA1 LYS 25 HB2 -0.06 0.15 0.21 -0.04 1.87 2.13 2juwA1 LYS 25 HB3 -0.08 0.16 0.14 -0.04 1.79 1.97 2juwA1 LYS 25 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 2juwA1 LYS 25 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.44 2juwA1 LYS 25 HD2 0.06 0.00 0.01 -0.04 1.69 1.72 2juwA1 LYS 25 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.61 2juwA1 LYS 25 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2juwA1 LYS 25 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.97 2juwA1 HIS 26 H -0.63 0.34 -0.35 -0.55 8.41 7.22 2juwA1 HIS 26 HA -0.00 0.19 0.83 -0.75 4.63 4.90 2juwA1 HIS 26 HB2 -0.00 -0.05 0.12 -0.04 3.26 3.28 2juwA1 HIS 26 HB3 -0.00 -0.01 0.02 -0.04 3.20 3.17 2juwA1 HIS 26 HD2 -0.01 -0.05 -0.02 -0.04 6.97 6.86 2juwA1 HIS 26 HE1 -0.00 -0.10 0.03 -0.04 7.75 7.63 2juwA1 LYS 27 H -0.16 0.15 -0.49 -0.55 8.42 7.37 2juwA1 LYS 27 HA -0.07 -0.04 0.32 -0.75 4.32 3.78 2juwA1 LYS 27 HB2 -0.01 -0.08 0.14 -0.04 1.87 1.88 2juwA1 LYS 27 HB3 -0.03 0.11 0.08 -0.04 1.79 1.92 2juwA1 LYS 27 HG2 0.02 0.04 -0.59 -0.04 1.46 0.89 2juwA1 LYS 27 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 2juwA1 LYS 27 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.63 2juwA1 LYS 27 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.56 2juwA1 LYS 27 HE2 -0.01 0.01 0.02 -0.04 2.99 2.98 2juwA1 LYS 27 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2juwA1 ALA 28 H 0.06 0.26 -0.27 -0.55 8.40 7.90 2juwA1 ALA 28 HA 0.12 0.09 0.43 -0.75 4.34 4.22 2juwA1 ALA 28 HB3 0.24 -0.04 0.02 -0.04 1.41 1.59 2juwA1 PRO 29 HA 0.02 0.17 0.52 -0.51 4.44 4.64 2juwA1 PRO 29 HB2 0.02 -0.17 0.07 -0.04 2.28 2.16 2juwA1 PRO 29 HB3 0.02 0.14 0.17 -0.04 2.02 2.31 2juwA1 PRO 29 HG2 0.02 -0.20 0.11 -0.04 2.03 1.91 2juwA1 PRO 29 HG3 0.02 0.12 0.11 -0.04 2.03 2.24 2juwA1 PRO 29 HD2 0.05 0.06 0.25 -0.04 3.68 3.99 2juwA1 PRO 29 HD3 0.04 0.29 0.23 -0.04 3.65 4.16 2juwA1 THR 30 H 0.01 0.21 0.17 -0.55 8.28 8.13 2juwA1 THR 30 HA 0.02 0.13 0.34 -0.75 4.39 4.13 2juwA1 THR 30 HB 0.01 0.04 -0.02 -0.04 4.32 4.31 2juwA1 THR 30 HG23 0.01 0.03 0.05 -0.04 1.22 1.26 2juwA1 ASP 31 H 0.01 0.11 -0.12 -0.55 8.40 7.86 2juwA1 ASP 31 HA 0.01 0.10 0.35 -0.75 4.63 4.34 2juwA1 ASP 31 HB2 0.01 0.03 0.10 -0.04 2.71 2.81 2juwA1 ASP 31 HB3 0.01 -0.03 0.06 -0.04 2.70 2.71 2juwA1 LEU 32 H 0.02 0.11 -0.28 -0.55 8.37 7.67 2juwA1 LEU 32 HA 0.01 0.07 0.41 -0.75 4.35 4.09 2juwA1 LEU 32 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 2juwA1 LEU 32 HB3 0.03 0.11 0.08 -0.04 1.64 1.82 2juwA1 LEU 32 HG 0.01 0.00 -0.12 -0.04 1.64 1.49 2juwA1 LEU 32 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 2juwA1 LEU 32 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2juwA1 SER 33 H 0.03 0.58 -0.23 -0.55 8.46 8.29 2juwA1 SER 33 HA 0.05 0.03 0.44 -0.75 4.49 4.26 2juwA1 SER 33 HB2 0.03 0.04 0.09 -0.04 3.95 4.07 2juwA1 SER 33 HB3 0.03 -0.05 -0.00 -0.04 3.93 3.87 2juwA1 LEU 34 H 0.02 0.77 -0.06 -0.55 8.37 8.55 2juwA1 LEU 34 HA 0.03 0.00 0.42 -0.75 4.35 4.05 2juwA1 LEU 34 HB2 0.02 0.14 0.13 -0.04 1.64 1.89 2juwA1 LEU 34 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 2juwA1 LEU 34 HG 0.02 0.23 0.06 -0.04 1.64 1.92 2juwA1 LEU 34 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 2juwA1 LEU 34 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 2juwA1 MET 35 H 0.02 0.37 -0.34 -0.55 8.47 7.97 2juwA1 MET 35 HA 0.01 0.02 0.46 -0.75 4.52 4.26 2juwA1 MET 35 HB2 0.01 0.03 0.13 -0.04 2.15 2.27 2juwA1 MET 35 HB3 0.01 0.17 0.21 -0.04 2.03 2.38 2juwA1 MET 35 HG2 -0.00 0.00 -0.23 -0.04 2.63 2.36 2juwA1 MET 35 HG3 0.00 -0.03 0.03 -0.04 2.56 2.51 2juwA1 MET 35 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 2juwA1 ALA 36 H 0.01 0.60 -0.05 -0.55 8.40 8.42 2juwA1 ALA 36 HA -0.01 0.02 0.40 -0.75 4.34 4.00 2juwA1 ALA 36 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2juwA1 LEU 37 H 0.02 0.79 -0.01 -0.55 8.37 8.62 2juwA1 LEU 37 HA 0.02 0.02 0.39 -0.75 4.35 4.03 2juwA1 LEU 37 HB2 0.04 0.14 0.15 -0.04 1.64 1.92 2juwA1 LEU 37 HB3 0.06 -0.04 -0.03 -0.04 1.64 1.59 2juwA1 LEU 37 HG 0.04 -0.02 -0.03 -0.04 1.64 1.59 2juwA1 LEU 37 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.91 2juwA1 LEU 37 HD23 0.03 0.02 0.01 -0.04 0.89 0.91 2juwA1 GLY 38 H 0.03 0.59 -0.21 -0.55 8.43 8.29 2juwA1 GLY 38 HA2 0.03 -0.02 0.41 -0.51 4.01 3.92 2juwA1 GLY 38 HA3 0.02 0.14 0.36 -0.51 4.01 4.02 2juwA1 ASN 39 H 0.01 0.59 -0.17 -0.55 8.53 8.42 2juwA1 ASN 39 HA 0.01 0.00 0.50 -0.75 4.76 4.52 2juwA1 ASN 39 HB2 -0.01 0.17 0.17 -0.04 2.88 3.17 2juwA1 ASN 39 HB3 0.00 -0.05 0.03 -0.04 2.79 2.73 2juwA1 ASN 39 HD21 0.00 0.65 0.15 -0.04 7.03 7.79 2juwA1 ASN 39 HD22 0.00 -0.09 0.02 -0.04 7.74 7.63 2juwA1 CYS 40 H 0.00 0.45 -0.29 -0.55 8.50 8.11 2juwA1 CYS 40 HA -0.02 0.02 0.48 -0.75 4.58 4.32 2juwA1 CYS 40 HB2 -0.05 0.06 0.11 -0.04 2.97 3.05 2juwA1 CYS 40 HB3 0.01 0.12 0.18 -0.04 2.97 3.24 2juwA1 VAL 41 H 0.00 0.58 -0.12 -0.55 8.24 8.14 2juwA1 VAL 41 HA -0.08 0.03 0.53 -0.75 4.13 3.86 2juwA1 VAL 41 HB -0.13 0.14 0.21 -0.04 2.12 2.29 2juwA1 VAL 41 HG13 -0.71 -0.02 -0.08 -0.04 0.97 0.12 2juwA1 VAL 41 HG23 -0.01 0.09 0.04 -0.04 0.95 1.02 2juwA1 THR 42 H -0.04 0.57 -0.02 -0.55 8.28 8.24 2juwA1 THR 42 HA -0.08 0.01 0.42 -0.75 4.39 3.98 2juwA1 THR 42 HB -0.00 0.09 0.07 -0.04 4.32 4.43 2juwA1 THR 42 HG23 -0.03 -0.02 0.04 -0.04 1.22 1.17 2juwA1 HIS 43 H 0.08 0.48 -0.41 -0.55 8.41 8.02 2juwA1 HIS 43 HA -0.03 -0.00 0.40 -0.75 4.63 4.24 2juwA1 HIS 43 HB2 -0.02 -0.05 0.09 -0.04 3.26 3.24 2juwA1 HIS 43 HB3 -0.03 0.06 0.33 -0.04 3.20 3.51 2juwA1 HIS 43 HD2 -0.02 -0.02 -0.05 -0.04 6.97 6.84 2juwA1 HIS 43 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.61 2juwA1 LEU 44 H -0.11 0.46 -0.34 -0.55 8.37 7.83 2juwA1 LEU 44 HA -0.51 0.03 0.47 -0.75 4.35 3.58 2juwA1 LEU 44 HB2 -0.12 0.20 0.20 -0.04 1.64 1.88 2juwA1 LEU 44 HB3 -0.14 -0.08 0.06 -0.04 1.64 1.44 2juwA1 LEU 44 HG -0.04 0.09 0.06 -0.04 1.64 1.71 2juwA1 LEU 44 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2juwA1 LEU 44 HD23 -0.09 -0.02 0.02 -0.04 0.89 0.76 2juwA1 LEU 45 H -0.13 0.37 -0.19 -0.55 8.37 7.87 2juwA1 LEU 45 HA -0.09 -0.02 0.52 -0.75 4.35 4.00 2juwA1 LEU 45 HB2 -0.08 0.15 0.23 -0.04 1.64 1.90 2juwA1 LEU 45 HB3 -0.06 -0.03 0.05 -0.04 1.64 1.56 2juwA1 LEU 45 HG -0.15 0.19 0.05 -0.04 1.64 1.69 2juwA1 LEU 45 HD13 -0.11 -0.01 -0.00 -0.04 0.93 0.77 2juwA1 LEU 45 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.72 2juwA1 GLU 46 H -0.08 0.68 -0.03 -0.55 8.60 8.63 2juwA1 GLU 46 HA -0.04 0.03 0.31 -0.75 4.29 3.83 2juwA1 GLU 46 HB2 -0.04 0.08 0.06 -0.04 2.09 2.15 2juwA1 GLU 46 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.96 2juwA1 GLU 46 HG2 -0.03 0.04 0.06 -0.04 2.34 2.37 2juwA1 GLU 46 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.22 2juwA1 ARG 47 H -0.14 0.05 -0.87 -0.55 8.46 6.96 2juwA1 ARG 47 HA -0.06 0.11 0.73 -0.75 4.34 4.36 2juwA1 ARG 47 HB2 -0.18 0.08 0.06 -0.04 1.90 1.82 2juwA1 ARG 47 HB3 -0.26 -0.06 0.21 -0.04 1.80 1.65 2juwA1 ARG 47 HG2 -0.11 -0.06 -0.04 -0.04 1.67 1.42 2juwA1 ARG 47 HG3 -0.07 0.00 -0.23 -0.04 1.67 1.33 2juwA1 ARG 47 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2juwA1 ARG 47 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.09 2juwA1 LYS 48 H -0.12 0.55 0.17 -0.55 8.42 8.46 2juwA1 LYS 48 HA -0.05 0.10 0.56 -0.75 4.32 4.17 2juwA1 LYS 48 HB2 -0.09 0.12 0.19 -0.04 1.87 2.05 2juwA1 LYS 48 HB3 -0.05 -0.07 0.01 -0.04 1.79 1.64 2juwA1 LYS 48 HG2 -0.05 -0.01 0.00 -0.04 1.46 1.36 2juwA1 LYS 48 HG3 -0.09 -0.02 -0.02 -0.04 1.46 1.28 2juwA1 LYS 48 HD2 -0.08 0.00 0.03 -0.04 1.69 1.60 2juwA1 LYS 48 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 2juwA1 LYS 48 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 2juwA1 LYS 48 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 2juwA1 VAL 49 H -0.07 0.31 0.14 -0.55 8.24 8.06 2juwA1 VAL 49 HA -0.03 0.06 0.42 -0.75 4.13 3.83 2juwA1 VAL 49 HB -0.05 0.06 0.22 -0.04 2.12 2.30 2juwA1 VAL 49 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.68 2juwA1 VAL 49 HG23 -0.06 0.02 -0.03 -0.04 0.95 0.84 2juwA1 PRO 50 HA -0.02 0.16 0.46 -0.51 4.44 4.53 2juwA1 PRO 50 HB2 -0.01 -0.16 0.03 -0.04 2.28 2.10 2juwA1 PRO 50 HB3 -0.01 0.12 0.15 -0.04 2.02 2.24 2juwA1 PRO 50 HG2 -0.01 -0.14 0.11 -0.04 2.03 1.95 2juwA1 PRO 50 HG3 -0.01 0.10 0.12 -0.04 2.03 2.19 2juwA1 PRO 50 HD2 -0.02 0.02 0.28 -0.04 3.68 3.92 2juwA1 PRO 50 HD3 -0.02 0.38 0.29 -0.04 3.65 4.25 2juwA1 SER 51 H -0.01 0.20 0.17 -0.55 8.46 8.27 2juwA1 SER 51 HA -0.02 0.16 0.20 -0.75 4.49 4.08 2juwA1 SER 51 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 2juwA1 SER 51 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 2juwA1 GLU 52 H -0.01 0.10 -0.17 -0.55 8.60 7.97 2juwA1 GLU 52 HA -0.00 0.13 0.40 -0.75 4.29 4.06 2juwA1 GLU 52 HB2 -0.00 0.05 0.08 -0.04 2.09 2.18 2juwA1 GLU 52 HB3 -0.00 0.01 0.10 -0.04 1.99 2.06 2juwA1 GLU 52 HG2 -0.00 0.05 -0.20 -0.04 2.34 2.14 2juwA1 GLU 52 HG3 -0.00 0.06 -0.01 -0.04 2.34 2.34 2juwA1 SER 53 H -0.01 0.17 -0.18 -0.55 8.46 7.89 2juwA1 SER 53 HA -0.00 0.07 0.59 -0.75 4.49 4.40 2juwA1 SER 53 HB2 -0.01 0.15 0.03 -0.04 3.95 4.07 2juwA1 SER 53 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 2juwA1 ARG 54 H -0.01 0.46 -0.31 -0.55 8.46 8.05 2juwA1 ARG 54 HA -0.03 0.01 0.30 -0.75 4.34 3.87 2juwA1 ARG 54 HB2 -0.02 0.22 -0.28 -0.04 1.90 1.77 2juwA1 ARG 54 HB3 -0.02 0.13 0.04 -0.04 1.80 1.92 2juwA1 ARG 54 HG2 -0.03 -0.06 -0.12 -0.04 1.67 1.42 2juwA1 ARG 54 HG3 -0.04 -0.05 -0.03 -0.04 1.67 1.51 2juwA1 ARG 54 HD2 -0.02 -0.07 -0.08 -0.04 3.22 3.01 2juwA1 ARG 54 HD3 -0.03 -0.06 -0.17 -0.04 3.22 2.92 2juwA1 GLN 55 H -0.01 0.35 -0.40 -0.55 8.47 7.86 2juwA1 GLN 55 HA 0.00 0.07 0.51 -0.75 4.36 4.19 2juwA1 GLN 55 HB2 0.00 0.12 0.14 -0.04 2.15 2.38 2juwA1 GLN 55 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 2juwA1 GLN 55 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 2juwA1 GLN 55 HG3 -0.00 0.22 0.10 -0.04 2.39 2.67 2juwA1 GLN 55 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2juwA1 GLN 55 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 2juwA1 ALA 56 H 0.00 0.26 -0.13 -0.55 8.40 7.99 2juwA1 ALA 56 HA 0.02 0.03 0.35 -0.75 4.34 3.98 2juwA1 ALA 56 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 2juwA1 VAL 57 H 0.01 0.78 -0.08 -0.55 8.24 8.40 2juwA1 VAL 57 HA 0.05 0.01 0.42 -0.75 4.13 3.85 2juwA1 VAL 57 HB -0.02 0.10 0.06 -0.04 2.12 2.22 2juwA1 VAL 57 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 2juwA1 VAL 57 HG23 0.00 0.05 0.01 -0.04 0.95 0.96 2juwA1 ALA 58 H 0.01 0.38 -0.37 -0.55 8.40 7.88 2juwA1 ALA 58 HA 0.03 0.01 0.39 -0.75 4.34 4.00 2juwA1 ALA 58 HB3 0.01 0.06 0.15 -0.04 1.41 1.59 2juwA1 GLU 59 H 0.04 0.54 -0.16 -0.55 8.60 8.47 2juwA1 GLU 59 HA 0.05 0.04 0.44 -0.75 4.29 4.07 2juwA1 GLU 59 HB2 0.03 0.10 0.15 -0.04 2.09 2.33 2juwA1 GLU 59 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 2juwA1 GLU 59 HG2 0.03 -0.04 0.02 -0.04 2.34 2.30 2juwA1 GLU 59 HG3 0.02 0.28 0.06 -0.04 2.34 2.67 2juwA1 GLN 60 H 0.06 0.58 -0.06 -0.55 8.47 8.50 2juwA1 GLN 60 HA 0.04 0.04 0.51 -0.75 4.36 4.19 2juwA1 GLN 60 HB2 0.04 -0.04 0.07 -0.04 2.15 2.18 2juwA1 GLN 60 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 2juwA1 GLN 60 HG2 0.07 0.14 0.27 -0.04 2.40 2.83 2juwA1 GLN 60 HG3 0.10 0.03 -0.06 -0.04 2.39 2.42 2juwA1 GLN 60 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 2juwA1 GLN 60 HE22 0.07 0.02 -0.01 -0.04 7.69 7.73 2juwA1 PHE 61 H 0.19 0.63 -0.17 -0.55 8.34 8.44 2juwA1 PHE 61 HA 0.01 0.00 0.47 -0.75 4.62 4.35 2juwA1 PHE 61 HB2 0.00 0.09 0.13 -0.04 3.15 3.34 2juwA1 PHE 61 HB3 0.01 0.12 0.14 -0.04 3.06 3.29 2juwA1 PHE 61 HD2 0.01 0.03 -0.08 -0.04 7.28 7.19 2juwA1 PHE 61 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.33 2juwA1 PHE 61 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 2juwA1 ALA 62 H 0.15 0.41 -0.34 -0.55 8.40 8.08 2juwA1 ALA 62 HA 0.05 0.01 0.44 -0.75 4.34 4.09 2juwA1 ALA 62 HB3 0.07 0.05 0.14 -0.04 1.41 1.63 2juwA1 LYS 63 H 0.02 0.55 -0.06 -0.55 8.42 8.37 2juwA1 LYS 63 HA -0.00 0.01 0.43 -0.75 4.32 4.00 2juwA1 LYS 63 HB2 0.01 0.08 0.17 -0.04 1.87 2.09 2juwA1 LYS 63 HB3 0.00 -0.03 0.03 -0.04 1.79 1.76 2juwA1 LYS 63 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 2juwA1 LYS 63 HG3 0.02 0.27 0.13 -0.04 1.46 1.84 2juwA1 LYS 63 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 2juwA1 LYS 63 HD3 0.01 -0.02 0.00 -0.04 1.68 1.64 2juwA1 LYS 63 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2juwA1 LYS 63 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 2juwA1 ALA 64 H -0.05 0.59 -0.26 -0.55 8.40 8.13 2juwA1 ALA 64 HA -0.06 0.02 0.40 -0.75 4.34 3.94 2juwA1 ALA 64 HB3 -0.14 0.03 0.11 -0.04 1.41 1.38 2juwA1 LEU 65 H -0.24 0.60 -0.09 -0.55 8.37 8.10 2juwA1 LEU 65 HA -0.16 0.01 0.40 -0.75 4.35 3.84 2juwA1 LEU 65 HB2 -0.27 0.23 0.24 -0.04 1.64 1.80 2juwA1 LEU 65 HB3 -0.09 -0.01 0.02 -0.04 1.64 1.51 2juwA1 LEU 65 HG -0.12 -0.05 0.05 -0.04 1.64 1.48 2juwA1 LEU 65 HD13 -0.59 0.01 0.01 -0.04 0.93 0.32 2juwA1 LEU 65 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 2juwA1 ALA 66 H -0.06 0.69 -0.09 -0.55 8.40 8.39 2juwA1 ALA 66 HA -0.02 -0.00 0.37 -0.75 4.34 3.93 2juwA1 ALA 66 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 2juwA1 GLN 67 H -0.03 0.62 -0.20 -0.55 8.47 8.32 2juwA1 GLN 67 HA 0.00 0.03 0.48 -0.75 4.36 4.11 2juwA1 GLN 67 HB2 -0.02 0.14 0.11 -0.04 2.15 2.34 2juwA1 GLN 67 HB3 -0.00 -0.05 0.06 -0.04 2.02 1.99 2juwA1 GLN 67 HG2 0.01 -0.05 0.00 -0.04 2.40 2.32 2juwA1 GLN 67 HG3 -0.00 0.10 0.10 -0.04 2.39 2.54 2juwA1 GLN 67 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.90 2juwA1 GLN 67 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2juwA1 SER 68 H -0.04 0.42 -0.32 -0.55 8.46 7.97 2juwA1 SER 68 HA -0.02 0.06 0.62 -0.75 4.49 4.39 2juwA1 SER 68 HB2 -0.05 0.15 0.20 -0.04 3.95 4.21 2juwA1 SER 68 HB3 -0.03 -0.08 0.06 -0.04 3.93 3.83 2juwA1 VAL 69 H -0.02 0.49 -0.09 -0.55 8.24 8.07 2juwA1 VAL 69 HA -0.01 0.04 0.54 -0.75 4.13 3.95 2juwA1 VAL 69 HB -0.00 0.17 0.16 -0.04 2.12 2.41 2juwA1 VAL 69 HG13 0.00 -0.02 -0.03 -0.04 0.97 0.88 2juwA1 VAL 69 HG23 -0.01 0.06 0.07 -0.04 0.95 1.02 2juwA1 LYS 70 H 0.00 0.45 -0.15 -0.55 8.42 8.17 2juwA1 LYS 70 HA 0.04 0.02 0.38 -0.75 4.32 4.00 2juwA1 LYS 70 HB2 0.02 0.14 0.13 -0.04 1.87 2.12 2juwA1 LYS 70 HB3 0.02 0.06 0.06 -0.04 1.79 1.90 2juwA1 LYS 70 HG2 0.08 -0.01 0.10 -0.04 1.46 1.58 2juwA1 LYS 70 HG3 0.06 -0.03 0.05 -0.04 1.46 1.50 2juwA1 LYS 70 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 2juwA1 LYS 70 HD3 0.07 -0.01 -0.00 -0.04 1.68 1.69 2juwA1 LYS 70 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2juwA1 LYS 70 HE3 0.02 0.04 -0.10 -0.04 2.99 2.91 2juwA1 SER 71 H 0.00 0.16 -0.96 -0.55 8.46 7.11 2juwA1 SER 71 HA -0.01 0.09 0.61 -0.75 4.49 4.43 2juwA1 SER 71 HB2 -0.01 0.18 0.17 -0.04 3.95 4.25 2juwA1 SER 71 HB3 -0.02 0.15 0.17 -0.04 3.93 4.19 2juwA1 ASN 72 H -0.00 0.33 -0.06 -0.55 8.53 8.25 2juwA1 ASN 72 HA -0.01 0.09 0.43 -0.75 4.76 4.51 2juwA1 ASN 72 HB2 -0.01 -0.04 0.11 -0.04 2.88 2.90 2juwA1 ASN 72 HB3 -0.01 0.00 0.11 -0.04 2.79 2.85 2juwA1 ASN 72 HD21 0.00 -0.03 -0.17 -0.04 7.03 6.80 2juwA1 ASN 72 HD22 0.00 -0.04 -0.08 -0.04 7.74 7.59 2juwA1 LEU 73 H 0.03 0.18 -0.51 -0.55 8.37 7.52 2juwA1 LEU 73 HA 0.06 0.04 0.53 -0.75 4.35 4.23 2juwA1 LEU 73 HB2 0.14 0.13 0.02 -0.04 1.64 1.88 2juwA1 LEU 73 HB3 0.20 -0.05 -0.08 -0.04 1.64 1.67 2juwA1 LEU 73 HG 0.04 0.37 0.07 -0.04 1.64 2.08 2juwA1 LEU 73 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 2juwA1 LEU 73 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2juwA1 GLU 74 H 0.05 0.32 -0.22 -0.55 8.60 8.20 2juwA1 GLU 74 HA -0.08 0.09 0.32 -0.75 4.29 3.87 2juwA1 GLU 74 HB2 -0.04 0.18 -0.26 -0.04 2.09 1.93 2juwA1 GLU 74 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 2juwA1 GLU 74 HG2 -0.03 -0.23 -0.21 -0.04 2.34 1.83 2juwA1 GLU 74 HG3 -0.12 0.04 -0.03 -0.04 2.34 2.19 2juwA1 HIS 75 H 0.10 0.77 0.38 -0.55 8.41 9.11 2juwA1 HIS 75 HA 0.03 0.02 0.38 -0.75 4.63 4.30 2juwA1 HIS 75 HB2 -0.00 -0.03 0.06 -0.04 3.26 3.26 2juwA1 HIS 75 HB3 -0.01 0.06 -0.01 -0.04 3.20 3.20 2juwA1 HIS 75 HD2 0.00 -0.09 -0.57 -0.04 6.97 6.27 2juwA1 HIS 75 HE1 -0.05 0.02 -0.06 -0.04 7.75 7.61 2juwA1 HIS 76 H 0.10 0.16 -0.07 -0.55 8.41 8.06 2juwA1 HIS 76 HA 0.01 0.04 0.26 -0.75 4.63 4.19 2juwA1 HIS 76 HB2 0.05 -0.07 -0.44 -0.04 3.26 2.76 2juwA1 HIS 76 HB3 0.10 -0.01 0.02 -0.04 3.20 3.26 2juwA1 HIS 76 HD2 0.04 -0.01 0.04 -0.04 6.97 7.00 2juwA1 HIS 76 HE1 0.13 -0.02 0.01 -0.04 7.75 7.83 2juwA1 HIS 77 H -0.08 0.35 -1.21 -0.55 8.41 6.92 2juwA1 HIS 77 HA -0.23 0.14 0.23 -0.75 4.63 4.02 2juwA1 HIS 77 HB2 -0.17 -0.09 -0.17 -0.04 3.26 2.79 2juwA1 HIS 77 HB3 -0.35 0.13 -0.05 -0.04 3.20 2.89 2juwA1 HIS 77 HD2 -0.12 0.06 0.05 -0.04 6.97 6.91 2juwA1 HIS 77 HE1 -0.07 -0.03 0.03 -0.04 7.75 7.63 2juwA1 HIS 78 H -0.04 0.19 -0.40 -0.55 8.41 7.61 2juwA1 HIS 78 HA -0.09 0.18 0.83 -0.75 4.63 4.79 2juwA1 HIS 78 HB2 0.05 -0.02 0.09 -0.04 3.26 3.34 2juwA1 HIS 78 HB3 0.05 -0.08 0.09 -0.04 3.20 3.22 2juwA1 HIS 78 HD2 -0.12 -0.03 0.10 -0.04 6.97 6.88 2juwA1 HIS 78 HE1 -0.17 -0.06 0.00 -0.04 7.75 7.48 2juwA1 HIS 79 H 0.32 0.10 0.13 -0.55 8.41 8.42 2juwA1 HIS 79 HA 0.22 0.10 0.46 -0.75 4.63 4.66 2juwA1 HIS 79 HB2 0.10 0.26 -0.11 -0.04 3.26 3.47 2juwA1 HIS 79 HB3 0.11 -0.06 -0.14 -0.04 3.20 3.07 2juwA1 HIS 79 HD2 0.11 -0.03 -0.18 -0.04 6.97 6.83 2juwA1 HIS 79 HE1 0.05 -0.02 0.01 -0.04 7.75 7.75 2juwA1 HIS 80 H 0.35 0.14 0.08 -0.55 8.41 8.44 2juwA1 HIS 80 HA 0.15 0.29 0.69 -0.75 4.63 5.00 2juwA1 HIS 80 HB2 0.14 0.04 -0.04 -0.04 3.26 3.37 2juwA1 HIS 80 HB3 0.11 0.01 0.08 -0.04 3.20 3.35 2juwA1 HIS 80 HD2 0.11 -0.00 0.03 -0.04 6.97 7.06 2juwA1 HIS 80 HE1 0.03 -0.00 0.01 -0.04 7.75 7.75