============================================================================= 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. HIS 4 0.900 14.746 16.526 12.514 -99.200 -91.000 TYR 7 0.840 9.682 10.081 12.403 -99.200 -91.000 HIS 26 0.900 11.885 -10.222 -7.399 -99.200 -91.000 PHE 61 1.000 -2.763 5.688 3.511 -99.200 -91.000 HIS 75 0.900 -14.517 19.809 -13.530 -99.200 -91.000 HIS 76 0.900 -6.165 22.435 -15.482 -99.200 -91.000 HIS 77 0.900 -8.381 27.100 -10.770 -99.200 -91.000 HIS 78 0.900 -11.451 24.525 -17.750 -99.200 -91.000 HIS 79 0.900 -15.474 26.379 -12.689 -99.200 -91.000 HIS 80 0.900 -13.138 31.129 -8.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2juzA17 MET 1 HA 0.01 -0.09 0.20 -0.75 4.52 3.90 2juzA17 MET 1 HB2 0.00 -0.03 -0.08 -0.04 2.15 2.00 2juzA17 MET 1 HB3 0.00 0.01 0.04 -0.04 2.03 2.04 2juzA17 MET 1 HG2 0.01 0.01 0.07 -0.04 2.63 2.68 2juzA17 MET 1 HG3 0.01 -0.03 0.08 -0.04 2.56 2.58 2juzA17 MET 1 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.01 2juzA17 ALA 2 H 0.03 0.14 0.04 -0.55 8.40 8.06 2juzA17 ALA 2 HA 0.05 0.19 1.00 -0.75 4.34 4.83 2juzA17 ALA 2 HB3 0.07 0.00 0.10 -0.04 1.41 1.54 2juzA17 GLN 3 H 0.07 0.32 0.11 -0.55 8.47 8.42 2juzA17 GLN 3 HA -0.00 0.22 0.92 -0.75 4.36 4.74 2juzA17 GLN 3 HB2 0.02 0.04 -0.01 -0.04 2.15 2.15 2juzA17 GLN 3 HB3 -0.04 -0.02 0.07 -0.04 2.02 1.98 2juzA17 GLN 3 HG2 -0.09 0.08 -0.12 -0.04 2.40 2.23 2juzA17 GLN 3 HG3 -0.01 -0.05 -0.41 -0.04 2.39 1.87 2juzA17 GLN 3 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 2juzA17 GLN 3 HE22 -0.02 -0.00 -0.09 -0.04 7.69 7.54 2juzA17 HIS 4 H 0.04 0.21 0.10 -0.55 8.41 8.21 2juzA17 HIS 4 HA 0.15 0.10 0.36 -0.75 4.63 4.49 2juzA17 HIS 4 HB2 0.03 -0.01 -0.19 -0.04 3.26 3.05 2juzA17 HIS 4 HB3 0.06 0.18 0.13 -0.04 3.20 3.53 2juzA17 HIS 4 HD2 0.03 0.02 0.04 -0.04 6.97 7.02 2juzA17 HIS 4 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.70 2juzA17 SER 5 H 0.23 0.45 -1.05 -0.55 8.46 7.54 2juzA17 SER 5 HA 0.07 0.02 0.45 -0.75 4.49 4.28 2juzA17 SER 5 HB2 0.09 0.08 0.05 -0.04 3.95 4.13 2juzA17 SER 5 HB3 0.12 0.00 -0.03 -0.04 3.93 3.98 2juzA17 LYS 6 H -0.04 0.18 0.20 -0.55 8.42 8.20 2juzA17 LYS 6 HA -0.11 -0.01 0.36 -0.75 4.32 3.81 2juzA17 LYS 6 HB2 -0.36 0.24 0.19 -0.04 1.87 1.90 2juzA17 LYS 6 HB3 -0.19 -0.04 0.11 -0.04 1.79 1.64 2juzA17 LYS 6 HG2 -0.08 -0.01 -0.05 -0.04 1.46 1.28 2juzA17 LYS 6 HG3 -0.09 -0.09 -0.56 -0.04 1.46 0.69 2juzA17 LYS 6 HD2 -0.10 -0.01 -0.04 -0.04 1.69 1.49 2juzA17 LYS 6 HD3 -0.07 -0.00 -0.08 -0.04 1.68 1.49 2juzA17 LYS 6 HE2 -0.27 -0.01 -0.05 -0.04 2.99 2.62 2juzA17 LYS 6 HE3 -0.11 -0.01 -0.05 -0.04 2.99 2.78 2juzA17 TYR 7 H -0.04 0.20 -1.45 -0.55 8.29 6.44 2juzA17 TYR 7 HA -0.06 0.12 0.40 -0.75 4.56 4.26 2juzA17 TYR 7 HB2 -0.10 -0.14 0.04 -0.04 3.06 2.82 2juzA17 TYR 7 HB3 -0.06 -0.00 0.12 -0.04 2.98 3.00 2juzA17 TYR 7 HD2 -0.01 -0.09 -0.17 -0.04 7.15 6.84 2juzA17 TYR 7 HE2 -0.00 0.06 -0.02 -0.04 6.85 6.84 2juzA17 SER 8 H -0.08 0.59 -0.24 -0.55 8.46 8.18 2juzA17 SER 8 HA -0.10 0.24 0.96 -0.75 4.49 4.83 2juzA17 SER 8 HB2 -0.05 -0.08 0.15 -0.04 3.95 3.93 2juzA17 SER 8 HB3 -0.04 -0.02 0.12 -0.04 3.93 3.94 2juzA17 ASP 9 H -0.00 0.29 0.17 -0.55 8.40 8.31 2juzA17 ASP 9 HA 0.01 0.11 0.45 -0.75 4.63 4.46 2juzA17 ASP 9 HB2 0.01 0.00 0.10 -0.04 2.71 2.78 2juzA17 ASP 9 HB3 0.02 0.06 0.08 -0.04 2.70 2.82 2juzA17 ALA 10 H -0.00 0.04 -0.29 -0.55 8.40 7.60 2juzA17 ALA 10 HA 0.00 0.16 0.49 -0.75 4.34 4.24 2juzA17 ALA 10 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 2juzA17 GLN 11 H -0.02 -0.02 -0.26 -0.55 8.47 7.62 2juzA17 GLN 11 HA -0.02 0.10 0.47 -0.75 4.36 4.15 2juzA17 GLN 11 HB2 -0.05 -0.15 0.19 -0.04 2.15 2.10 2juzA17 GLN 11 HB3 -0.06 0.21 0.20 -0.04 2.02 2.33 2juzA17 GLN 11 HG2 -0.04 -0.03 0.07 -0.04 2.40 2.37 2juzA17 GLN 11 HG3 -0.07 0.01 0.11 -0.04 2.39 2.40 2juzA17 GLN 11 HE21 -0.03 -0.01 0.09 -0.04 6.97 6.98 2juzA17 GLN 11 HE22 -0.03 -0.00 0.04 -0.04 7.69 7.66 2juzA17 LEU 12 H -0.02 0.74 0.04 -0.55 8.37 8.59 2juzA17 LEU 12 HA -0.02 0.06 0.40 -0.75 4.35 4.03 2juzA17 LEU 12 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 2juzA17 LEU 12 HB3 0.01 0.03 0.13 -0.04 1.64 1.77 2juzA17 LEU 12 HG 0.02 -0.02 -0.24 -0.04 1.64 1.36 2juzA17 LEU 12 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2juzA17 LEU 12 HD23 0.04 0.01 -0.03 -0.04 0.89 0.86 2juzA17 SER 13 H 0.00 0.43 -0.24 -0.55 8.46 8.10 2juzA17 SER 13 HA 0.01 -0.00 0.33 -0.75 4.49 4.07 2juzA17 SER 13 HB2 0.00 0.06 0.15 -0.04 3.95 4.12 2juzA17 SER 13 HB3 0.01 -0.03 0.05 -0.04 3.93 3.91 2juzA17 ALA 14 H -0.01 0.40 -0.37 -0.55 8.40 7.88 2juzA17 ALA 14 HA -0.00 0.01 0.39 -0.75 4.34 3.98 2juzA17 ALA 14 HB3 -0.01 0.05 0.13 -0.04 1.41 1.54 2juzA17 ILE 15 H -0.01 0.46 -0.17 -0.55 8.25 7.98 2juzA17 ILE 15 HA -0.01 0.03 0.48 -0.75 4.18 3.92 2juzA17 ILE 15 HB -0.02 0.13 0.21 -0.04 1.89 2.18 2juzA17 ILE 15 HG12 -0.03 0.22 0.11 -0.04 1.49 1.75 2juzA17 ILE 15 HG13 -0.04 -0.03 0.02 -0.04 1.21 1.13 2juzA17 ILE 15 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.79 2juzA17 ILE 15 HD13 -0.02 -0.02 -0.00 -0.04 0.88 0.80 2juzA17 VAL 16 H -0.00 0.64 -0.00 -0.55 8.24 8.32 2juzA17 VAL 16 HA 0.01 0.03 0.42 -0.75 4.13 3.83 2juzA17 VAL 16 HB 0.01 0.06 0.07 -0.04 2.12 2.22 2juzA17 VAL 16 HG13 0.02 -0.01 -0.00 -0.04 0.97 0.93 2juzA17 VAL 16 HG23 0.01 0.10 -0.02 -0.04 0.95 1.01 2juzA17 ASN 17 H 0.00 0.74 -0.08 -0.55 8.53 8.64 2juzA17 ASN 17 HA 0.01 0.00 0.44 -0.75 4.76 4.45 2juzA17 ASN 17 HB2 0.00 0.14 0.13 -0.04 2.88 3.12 2juzA17 ASN 17 HB3 0.00 -0.05 0.05 -0.04 2.79 2.75 2juzA17 ASN 17 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.98 2juzA17 ASN 17 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.67 2juzA17 ASP 18 H 0.00 0.31 -0.57 -0.55 8.40 7.59 2juzA17 ASP 18 HA 0.00 0.04 0.59 -0.75 4.63 4.51 2juzA17 ASP 18 HB2 -0.00 0.16 0.18 -0.04 2.71 3.01 2juzA17 ASP 18 HB3 -0.00 0.14 0.23 -0.04 2.70 3.02 2juzA17 MET 19 H 0.00 0.57 -0.00 -0.55 8.47 8.49 2juzA17 MET 19 HA 0.00 0.01 0.41 -0.75 4.52 4.19 2juzA17 MET 19 HB2 0.00 0.18 0.19 -0.04 2.15 2.49 2juzA17 MET 19 HB3 0.00 -0.05 0.05 -0.04 2.03 2.00 2juzA17 MET 19 HG2 -0.00 -0.05 0.05 -0.04 2.63 2.59 2juzA17 MET 19 HG3 -0.00 0.27 0.14 -0.04 2.56 2.92 2juzA17 MET 19 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 2juzA17 ILE 20 H 0.01 0.44 -0.29 -0.55 8.25 7.86 2juzA17 ILE 20 HA 0.01 0.04 0.51 -0.75 4.18 3.99 2juzA17 ILE 20 HB 0.01 0.14 0.11 -0.04 1.89 2.11 2juzA17 ILE 20 HG12 0.01 -0.05 0.01 -0.04 1.49 1.43 2juzA17 ILE 20 HG13 0.01 0.30 0.10 -0.04 1.21 1.58 2juzA17 ILE 20 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.83 2juzA17 ILE 20 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 2juzA17 ALA 21 H 0.01 0.43 -0.24 -0.55 8.40 8.05 2juzA17 ALA 21 HA 0.01 0.01 0.49 -0.75 4.34 4.09 2juzA17 ALA 21 HB3 0.01 0.04 0.17 -0.04 1.41 1.59 2juzA17 VAL 22 H 0.01 0.69 -0.13 -0.55 8.24 8.26 2juzA17 VAL 22 HA 0.03 0.01 0.47 -0.75 4.13 3.90 2juzA17 VAL 22 HB 0.01 0.20 0.19 -0.04 2.12 2.48 2juzA17 VAL 22 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.86 2juzA17 VAL 22 HG23 0.01 0.12 -0.03 -0.04 0.95 1.01 2juzA17 LEU 23 H 0.02 0.55 -0.17 -0.55 8.37 8.22 2juzA17 LEU 23 HA 0.03 -0.01 0.37 -0.75 4.35 3.98 2juzA17 LEU 23 HB2 0.01 0.02 0.15 -0.04 1.64 1.77 2juzA17 LEU 23 HB3 0.01 0.22 0.23 -0.04 1.64 2.06 2juzA17 LEU 23 HG 0.02 -0.06 0.05 -0.04 1.64 1.60 2juzA17 LEU 23 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 2juzA17 LEU 23 HD23 0.01 0.00 -0.22 -0.04 0.89 0.65 2juzA17 GLU 24 H 0.02 0.50 -0.22 -0.55 8.60 8.36 2juzA17 GLU 24 HA 0.02 0.01 0.40 -0.75 4.29 3.97 2juzA17 GLU 24 HB2 0.01 0.04 0.12 -0.04 2.09 2.21 2juzA17 GLU 24 HB3 0.01 0.07 0.13 -0.04 1.99 2.16 2juzA17 GLU 24 HG2 0.01 0.01 -0.06 -0.04 2.34 2.26 2juzA17 GLU 24 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 2juzA17 LYS 25 H 0.03 0.62 -0.14 -0.55 8.42 8.37 2juzA17 LYS 25 HA 0.00 0.00 0.43 -0.75 4.32 4.00 2juzA17 LYS 25 HB2 0.02 0.07 0.15 -0.04 1.87 2.06 2juzA17 LYS 25 HB3 0.04 0.05 0.21 -0.04 1.79 2.05 2juzA17 LYS 25 HG2 -0.02 0.00 -0.14 -0.04 1.46 1.26 2juzA17 LYS 25 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.41 2juzA17 LYS 25 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 2juzA17 LYS 25 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 2juzA17 LYS 25 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2juzA17 LYS 25 HE3 0.02 0.07 -0.07 -0.04 2.99 2.97 2juzA17 HIS 26 H 0.11 0.60 -0.12 -0.55 8.41 8.45 2juzA17 HIS 26 HA -0.00 0.10 0.52 -0.75 4.63 4.49 2juzA17 HIS 26 HB2 -0.00 0.02 0.07 -0.04 3.26 3.31 2juzA17 HIS 26 HB3 -0.00 -0.02 -0.02 -0.04 3.20 3.12 2juzA17 HIS 26 HD2 -0.00 0.03 0.10 -0.04 6.97 7.05 2juzA17 HIS 26 HE1 -0.00 -0.03 -0.00 -0.04 7.75 7.67 2juzA17 LYS 27 H 0.05 0.19 -0.93 -0.55 8.42 7.18 2juzA17 LYS 27 HA 0.03 0.04 0.27 -0.75 4.32 3.91 2juzA17 LYS 27 HB2 0.04 0.12 -0.06 -0.04 1.87 1.92 2juzA17 LYS 27 HB3 0.02 -0.11 0.13 -0.04 1.79 1.79 2juzA17 LYS 27 HG2 -0.00 0.21 -0.12 -0.04 1.46 1.52 2juzA17 LYS 27 HG3 -0.02 -0.04 -0.10 -0.04 1.46 1.26 2juzA17 LYS 27 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2juzA17 LYS 27 HD3 0.00 -0.08 0.01 -0.04 1.68 1.57 2juzA17 LYS 27 HE2 0.01 0.21 0.07 -0.04 2.99 3.24 2juzA17 LYS 27 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 2juzA17 ALA 28 H 0.04 0.71 0.07 -0.55 8.40 8.68 2juzA17 ALA 28 HA 0.03 0.16 0.82 -0.75 4.34 4.60 2juzA17 ALA 28 HB3 0.02 -0.03 0.03 -0.04 1.41 1.38 2juzA17 PRO 29 HA 0.01 0.17 0.55 -0.51 4.44 4.66 2juzA17 PRO 29 HB2 0.01 -0.15 0.09 -0.04 2.28 2.19 2juzA17 PRO 29 HB3 0.01 0.15 0.12 -0.04 2.02 2.26 2juzA17 PRO 29 HG2 0.01 -0.32 0.13 -0.04 2.03 1.81 2juzA17 PRO 29 HG3 0.01 0.15 0.12 -0.04 2.03 2.27 2juzA17 PRO 29 HD2 0.02 0.04 0.31 -0.04 3.68 4.01 2juzA17 PRO 29 HD3 0.02 0.46 0.22 -0.04 3.65 4.31 2juzA17 VAL 30 H 0.01 0.22 0.15 -0.55 8.24 8.07 2juzA17 VAL 30 HA 0.01 0.11 0.29 -0.75 4.13 3.78 2juzA17 VAL 30 HB 0.01 0.05 0.05 -0.04 2.12 2.18 2juzA17 VAL 30 HG13 0.01 0.03 0.07 -0.04 0.97 1.03 2juzA17 VAL 30 HG23 0.00 0.01 0.02 -0.04 0.95 0.95 2juzA17 ASP 31 H 0.01 0.05 -0.31 -0.55 8.40 7.60 2juzA17 ASP 31 HA 0.00 0.12 0.44 -0.75 4.63 4.43 2juzA17 ASP 31 HB2 0.00 -0.07 0.12 -0.04 2.71 2.72 2juzA17 ASP 31 HB3 0.00 0.07 0.02 -0.04 2.70 2.75 2juzA17 LEU 32 H 0.00 0.13 -0.07 -0.55 8.37 7.89 2juzA17 LEU 32 HA -0.00 0.07 0.32 -0.75 4.35 3.98 2juzA17 LEU 32 HB2 0.00 0.08 0.14 -0.04 1.64 1.82 2juzA17 LEU 32 HB3 -0.00 0.04 0.05 -0.04 1.64 1.68 2juzA17 LEU 32 HG 0.00 -0.09 0.06 -0.04 1.64 1.58 2juzA17 LEU 32 HD13 0.01 0.04 0.06 -0.04 0.93 0.99 2juzA17 LEU 32 HD23 0.00 0.01 -0.00 -0.04 0.89 0.85 2juzA17 SER 33 H 0.00 0.69 -0.20 -0.55 8.46 8.41 2juzA17 SER 33 HA -0.01 0.05 0.41 -0.75 4.49 4.19 2juzA17 SER 33 HB2 0.00 -0.03 -0.04 -0.04 3.95 3.84 2juzA17 SER 33 HB3 0.01 0.06 -0.10 -0.04 3.93 3.86 2juzA17 LEU 34 H 0.00 0.41 -0.34 -0.55 8.37 7.90 2juzA17 LEU 34 HA 0.01 0.03 0.46 -0.75 4.35 4.09 2juzA17 LEU 34 HB2 0.01 0.22 0.21 -0.04 1.64 2.04 2juzA17 LEU 34 HB3 0.01 0.09 0.15 -0.04 1.64 1.85 2juzA17 LEU 34 HG 0.01 -0.06 -0.03 -0.04 1.64 1.52 2juzA17 LEU 34 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 2juzA17 LEU 34 HD23 0.01 -0.00 0.00 -0.04 0.89 0.85 2juzA17 ILE 35 H 0.00 0.41 -0.16 -0.55 8.25 7.96 2juzA17 ILE 35 HA 0.00 0.03 0.48 -0.75 4.18 3.93 2juzA17 ILE 35 HB -0.00 0.11 0.13 -0.04 1.89 2.08 2juzA17 ILE 35 HG12 0.00 -0.04 0.03 -0.04 1.49 1.44 2juzA17 ILE 35 HG13 0.00 0.35 0.14 -0.04 1.21 1.66 2juzA17 ILE 35 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2juzA17 ILE 35 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 2juzA17 ALA 36 H -0.01 0.62 -0.17 -0.55 8.40 8.30 2juzA17 ALA 36 HA -0.02 0.01 0.47 -0.75 4.34 4.05 2juzA17 ALA 36 HB3 -0.02 0.05 0.11 -0.04 1.41 1.50 2juzA17 LEU 37 H -0.00 0.68 -0.10 -0.55 8.37 8.39 2juzA17 LEU 37 HA -0.01 0.01 0.44 -0.75 4.35 4.04 2juzA17 LEU 37 HB2 0.01 0.12 0.17 -0.04 1.64 1.90 2juzA17 LEU 37 HB3 0.01 -0.06 0.03 -0.04 1.64 1.59 2juzA17 LEU 37 HG 0.00 0.27 0.10 -0.04 1.64 1.96 2juzA17 LEU 37 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2juzA17 LEU 37 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2juzA17 GLY 38 H 0.00 0.56 -0.25 -0.55 8.43 8.19 2juzA17 GLY 38 HA2 0.01 -0.01 0.47 -0.51 4.01 3.97 2juzA17 GLY 38 HA3 0.01 0.08 0.33 -0.51 4.01 3.91 2juzA17 ASN 39 H -0.01 0.79 -0.05 -0.55 8.53 8.72 2juzA17 ASN 39 HA -0.01 0.00 0.46 -0.75 4.76 4.46 2juzA17 ASN 39 HB2 -0.01 0.10 0.16 -0.04 2.88 3.09 2juzA17 ASN 39 HB3 -0.01 0.08 0.16 -0.04 2.79 2.97 2juzA17 ASN 39 HD21 -0.01 0.01 0.03 -0.04 7.03 7.01 2juzA17 ASN 39 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 2juzA17 MET 40 H -0.01 0.65 -0.15 -0.55 8.47 8.41 2juzA17 MET 40 HA -0.02 0.02 0.41 -0.75 4.52 4.18 2juzA17 MET 40 HB2 -0.02 0.06 0.10 -0.04 2.15 2.25 2juzA17 MET 40 HB3 -0.02 0.07 0.11 -0.04 2.03 2.15 2juzA17 MET 40 HG2 -0.02 -0.00 -0.01 -0.04 2.63 2.55 2juzA17 MET 40 HG3 -0.02 -0.04 -0.08 -0.04 2.56 2.38 2juzA17 MET 40 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.03 2juzA17 ALA 41 H -0.01 0.59 -0.21 -0.55 8.40 8.22 2juzA17 ALA 41 HA -0.04 -0.02 0.44 -0.75 4.34 3.97 2juzA17 ALA 41 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 2juzA17 SER 42 H -0.01 0.60 -0.05 -0.55 8.46 8.45 2juzA17 SER 42 HA -0.01 -0.01 0.35 -0.75 4.49 4.06 2juzA17 SER 42 HB2 -0.00 -0.03 0.01 -0.04 3.95 3.89 2juzA17 SER 42 HB3 -0.00 -0.02 0.10 -0.04 3.93 3.97 2juzA17 ASN 43 H -0.01 0.43 -0.32 -0.55 8.53 8.09 2juzA17 ASN 43 HA -0.01 0.02 0.39 -0.75 4.76 4.41 2juzA17 ASN 43 HB2 -0.01 0.08 0.13 -0.04 2.88 3.03 2juzA17 ASN 43 HB3 -0.02 0.09 0.21 -0.04 2.79 3.04 2juzA17 ASN 43 HD21 -0.02 -0.00 -0.00 -0.04 7.03 6.96 2juzA17 ASN 43 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.60 2juzA17 LEU 44 H -0.02 0.74 -0.06 -0.55 8.37 8.48 2juzA17 LEU 44 HA -0.02 0.02 0.43 -0.75 4.35 4.02 2juzA17 LEU 44 HB2 -0.04 0.14 0.20 -0.04 1.64 1.89 2juzA17 LEU 44 HB3 -0.04 -0.11 0.06 -0.04 1.64 1.52 2juzA17 LEU 44 HG -0.03 0.19 0.10 -0.04 1.64 1.87 2juzA17 LEU 44 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 2juzA17 LEU 44 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 2juzA17 LEU 45 H -0.03 0.67 -0.11 -0.55 8.37 8.36 2juzA17 LEU 45 HA -0.03 -0.06 0.43 -0.75 4.35 3.93 2juzA17 LEU 45 HB2 -0.02 0.11 0.09 -0.04 1.64 1.79 2juzA17 LEU 45 HB3 -0.02 -0.09 0.03 -0.04 1.64 1.52 2juzA17 LEU 45 HG -0.05 0.28 0.06 -0.04 1.64 1.90 2juzA17 LEU 45 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.74 2juzA17 LEU 45 HD23 -0.06 -0.03 -0.01 -0.04 0.89 0.74 2juzA17 THR 46 H -0.02 0.39 -0.55 -0.55 8.28 7.56 2juzA17 THR 46 HA -0.01 0.10 0.77 -0.75 4.39 4.49 2juzA17 THR 46 HB -0.01 -0.07 0.18 -0.04 4.32 4.38 2juzA17 THR 46 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.11 2juzA17 THR 47 H -0.02 0.21 -0.45 -0.55 8.28 7.47 2juzA17 THR 47 HA -0.01 0.16 0.97 -0.75 4.39 4.75 2juzA17 THR 47 HB -0.02 -0.06 0.16 -0.04 4.32 4.36 2juzA17 THR 47 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 2juzA17 SER 48 H -0.02 0.60 0.28 -0.55 8.46 8.77 2juzA17 SER 48 HA -0.01 0.11 0.49 -0.75 4.49 4.33 2juzA17 SER 48 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.95 2juzA17 SER 48 HB3 -0.02 -0.03 0.18 -0.04 3.93 4.01 2juzA17 VAL 49 H -0.02 0.11 0.11 -0.55 8.24 7.89 2juzA17 VAL 49 HA -0.01 0.07 0.36 -0.75 4.13 3.79 2juzA17 VAL 49 HB -0.01 0.01 0.04 -0.04 2.12 2.12 2juzA17 VAL 49 HG13 -0.03 -0.01 0.02 -0.04 0.97 0.90 2juzA17 VAL 49 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 2juzA17 PRO 50 HA -0.00 0.09 0.45 -0.51 4.44 4.47 2juzA17 PRO 50 HB2 -0.00 -0.15 0.03 -0.04 2.28 2.12 2juzA17 PRO 50 HB3 -0.00 0.10 0.12 -0.04 2.02 2.20 2juzA17 PRO 50 HG2 -0.00 -0.03 0.08 -0.04 2.03 2.04 2juzA17 PRO 50 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 2juzA17 PRO 50 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 2juzA17 PRO 50 HD3 -0.00 0.20 0.18 -0.04 3.65 3.99 2juzA17 GLN 51 H -0.00 0.23 0.21 -0.55 8.47 8.36 2juzA17 GLN 51 HA -0.00 0.18 0.32 -0.75 4.36 4.10 2juzA17 GLN 51 HB2 -0.00 -0.05 0.12 -0.04 2.15 2.18 2juzA17 GLN 51 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 2juzA17 GLN 51 HG2 -0.00 0.09 0.02 -0.04 2.40 2.46 2juzA17 GLN 51 HG3 -0.00 0.06 0.05 -0.04 2.39 2.45 2juzA17 GLN 51 HE21 -0.00 -0.04 0.03 -0.04 6.97 6.91 2juzA17 GLN 51 HE22 -0.00 0.10 -0.04 -0.04 7.69 7.71 2juzA17 THR 52 H -0.00 0.09 -0.24 -0.55 8.28 7.59 2juzA17 THR 52 HA 0.00 0.15 0.53 -0.75 4.39 4.32 2juzA17 THR 52 HB 0.00 0.01 -0.01 -0.04 4.32 4.28 2juzA17 THR 52 HG23 0.00 0.01 0.07 -0.04 1.22 1.27 2juzA17 GLN 53 H 0.00 0.43 -0.49 -0.55 8.47 7.86 2juzA17 GLN 53 HA 0.00 0.18 0.85 -0.75 4.36 4.64 2juzA17 GLN 53 HB2 0.00 -0.01 -0.11 -0.04 2.15 1.99 2juzA17 GLN 53 HB3 0.00 0.10 0.04 -0.04 2.02 2.13 2juzA17 GLN 53 HG2 0.01 -0.11 0.15 -0.04 2.40 2.42 2juzA17 GLN 53 HG3 0.01 0.02 0.08 -0.04 2.39 2.46 2juzA17 GLN 53 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 2juzA17 GLN 53 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2juzA17 CYS 54 H 0.00 0.25 -0.26 -0.55 8.50 7.94 2juzA17 CYS 54 HA -0.00 0.09 0.27 -0.75 4.58 4.18 2juzA17 CYS 54 HB2 -0.00 0.10 0.09 -0.04 2.97 3.12 2juzA17 CYS 54 HB3 0.00 -0.04 0.19 -0.04 2.97 3.07 2juzA17 GLU 55 H 0.01 0.24 -0.02 -0.55 8.60 8.27 2juzA17 GLU 55 HA 0.01 0.08 0.35 -0.75 4.29 3.98 2juzA17 GLU 55 HB2 0.01 0.03 0.02 -0.04 2.09 2.11 2juzA17 GLU 55 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 2juzA17 GLU 55 HG2 0.01 0.06 0.01 -0.04 2.34 2.37 2juzA17 GLU 55 HG3 0.01 -0.00 0.07 -0.04 2.34 2.37 2juzA17 ALA 56 H 0.01 0.07 -0.65 -0.55 8.40 7.29 2juzA17 ALA 56 HA 0.02 0.10 0.58 -0.75 4.34 4.28 2juzA17 ALA 56 HB3 0.01 0.06 0.07 -0.04 1.41 1.50 2juzA17 LEU 57 H 0.02 0.71 0.06 -0.55 8.37 8.60 2juzA17 LEU 57 HA 0.04 0.01 0.44 -0.75 4.35 4.08 2juzA17 LEU 57 HB2 0.01 0.13 0.17 -0.04 1.64 1.91 2juzA17 LEU 57 HB3 0.01 -0.06 0.07 -0.04 1.64 1.63 2juzA17 LEU 57 HG 0.01 0.24 0.15 -0.04 1.64 2.01 2juzA17 LEU 57 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2juzA17 LEU 57 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 2juzA17 ALA 58 H 0.03 0.62 -0.15 -0.55 8.40 8.35 2juzA17 ALA 58 HA 0.07 0.04 0.45 -0.75 4.34 4.15 2juzA17 ALA 58 HB3 0.03 0.03 0.06 -0.04 1.41 1.48 2juzA17 GLN 59 H 0.04 0.43 -0.27 -0.55 8.47 8.12 2juzA17 GLN 59 HA 0.04 0.02 0.51 -0.75 4.36 4.17 2juzA17 GLN 59 HB2 0.03 0.17 0.23 -0.04 2.15 2.53 2juzA17 GLN 59 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 2juzA17 GLN 59 HG2 0.02 0.04 0.09 -0.04 2.40 2.52 2juzA17 GLN 59 HG3 0.02 -0.01 0.06 -0.04 2.39 2.41 2juzA17 GLN 59 HE21 0.02 0.01 -0.00 -0.04 6.97 6.96 2juzA17 GLN 59 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 2juzA17 ALA 60 H 0.05 0.54 -0.19 -0.55 8.40 8.26 2juzA17 ALA 60 HA 0.03 0.02 0.46 -0.75 4.34 4.09 2juzA17 ALA 60 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 2juzA17 PHE 61 H 0.19 0.74 -0.05 -0.55 8.34 8.66 2juzA17 PHE 61 HA 0.00 0.00 0.42 -0.75 4.62 4.30 2juzA17 PHE 61 HB2 0.00 0.04 0.14 -0.04 3.15 3.30 2juzA17 PHE 61 HB3 0.00 0.10 0.14 -0.04 3.06 3.27 2juzA17 PHE 61 HD2 0.00 0.02 -0.03 -0.04 7.28 7.23 2juzA17 PHE 61 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.32 2juzA17 PHE 61 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.26 2juzA17 SER 62 H 0.13 0.54 -0.25 -0.55 8.46 8.34 2juzA17 SER 62 HA -0.04 -0.00 0.43 -0.75 4.49 4.12 2juzA17 SER 62 HB2 0.06 0.09 0.16 -0.04 3.95 4.21 2juzA17 SER 62 HB3 0.03 0.14 0.27 -0.04 3.93 4.33 2juzA17 ASN 63 H -0.00 0.79 -0.00 -0.55 8.53 8.77 2juzA17 ASN 63 HA -0.03 -0.02 0.37 -0.75 4.76 4.32 2juzA17 ASN 63 HB2 -0.01 0.14 0.18 -0.04 2.88 3.15 2juzA17 ASN 63 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.72 2juzA17 ASN 63 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 2juzA17 ASN 63 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 2juzA17 SER 64 H -0.07 0.53 -0.35 -0.55 8.46 8.02 2juzA17 SER 64 HA -0.06 0.00 0.49 -0.75 4.49 4.16 2juzA17 SER 64 HB2 -0.22 0.16 0.19 -0.04 3.95 4.04 2juzA17 SER 64 HB3 -0.10 -0.08 0.06 -0.04 3.93 3.77 2juzA17 LEU 65 H -0.26 0.63 -0.09 -0.55 8.37 8.10 2juzA17 LEU 65 HA -0.19 -0.01 0.48 -0.75 4.35 3.87 2juzA17 LEU 65 HB2 -0.17 0.19 0.23 -0.04 1.64 1.86 2juzA17 LEU 65 HB3 -0.15 -0.08 0.06 -0.04 1.64 1.43 2juzA17 LEU 65 HG -0.82 0.37 0.13 -0.04 1.64 1.28 2juzA17 LEU 65 HD13 -0.16 -0.03 -0.01 -0.04 0.93 0.69 2juzA17 LEU 65 HD23 -0.42 -0.03 0.01 -0.04 0.89 0.40 2juzA17 ILE 66 H -0.09 0.59 -0.06 -0.55 8.25 8.14 2juzA17 ILE 66 HA -0.04 0.00 0.38 -0.75 4.18 3.77 2juzA17 ILE 66 HB -0.03 0.11 0.13 -0.04 1.89 2.06 2juzA17 ILE 66 HG12 -0.05 0.38 -0.00 -0.04 1.49 1.79 2juzA17 ILE 66 HG13 -0.02 -0.05 -0.04 -0.04 1.21 1.06 2juzA17 ILE 66 HG23 -0.02 -0.01 -0.02 -0.04 0.93 0.84 2juzA17 ILE 66 HD13 -0.03 -0.04 -0.02 -0.04 0.88 0.75 2juzA17 ASN 67 H -0.05 0.61 -0.17 -0.55 8.53 8.37 2juzA17 ASN 67 HA -0.02 0.02 0.46 -0.75 4.76 4.47 2juzA17 ASN 67 HB2 -0.02 -0.01 0.12 -0.04 2.88 2.93 2juzA17 ASN 67 HB3 -0.04 0.13 0.18 -0.04 2.79 3.02 2juzA17 ASN 67 HD21 -0.03 0.08 -0.16 -0.04 7.03 6.88 2juzA17 ASN 67 HD22 -0.02 -0.04 -0.08 -0.04 7.74 7.57 2juzA17 ALA 68 H -0.06 0.54 -0.18 -0.55 8.40 8.15 2juzA17 ALA 68 HA -0.03 0.02 0.49 -0.75 4.34 4.07 2juzA17 ALA 68 HB3 -0.06 0.03 0.15 -0.04 1.41 1.49 2juzA17 VAL 69 H -0.04 0.80 0.03 -0.55 8.24 8.48 2juzA17 VAL 69 HA -0.01 0.01 0.49 -0.75 4.13 3.86 2juzA17 VAL 69 HB -0.02 0.12 0.12 -0.04 2.12 2.30 2juzA17 VAL 69 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.87 2juzA17 VAL 69 HG23 -0.03 0.05 0.05 -0.04 0.95 0.98 2juzA17 LYS 70 H -0.02 0.42 -0.38 -0.55 8.42 7.90 2juzA17 LYS 70 HA 0.01 -0.01 0.38 -0.75 4.32 3.94 2juzA17 LYS 70 HB2 -0.01 0.30 0.28 -0.04 1.87 2.40 2juzA17 LYS 70 HB3 -0.01 0.08 0.09 -0.04 1.79 1.91 2juzA17 LYS 70 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.39 2juzA17 LYS 70 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 2juzA17 LYS 70 HD2 0.01 -0.03 0.06 -0.04 1.69 1.70 2juzA17 LYS 70 HD3 -0.00 0.05 0.03 -0.04 1.68 1.72 2juzA17 LYS 70 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2juzA17 LYS 70 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2juzA17 THR 71 H -0.00 0.44 -0.29 -0.55 8.28 7.87 2juzA17 THR 71 HA 0.01 0.06 0.62 -0.75 4.39 4.33 2juzA17 THR 71 HB -0.00 0.08 0.12 -0.04 4.32 4.48 2juzA17 THR 71 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.14 2juzA17 ARG 72 H 0.00 0.45 -0.09 -0.55 8.46 8.27 2juzA17 ARG 72 HA 0.02 -0.00 0.43 -0.75 4.34 4.03 2juzA17 ARG 72 HB2 -0.00 0.05 0.13 -0.04 1.90 2.03 2juzA17 ARG 72 HB3 0.00 0.04 0.22 -0.04 1.80 2.02 2juzA17 ARG 72 HG2 -0.00 -0.05 -0.02 -0.04 1.67 1.55 2juzA17 ARG 72 HG3 0.00 0.02 -0.16 -0.04 1.67 1.50 2juzA17 ARG 72 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2juzA17 ARG 72 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 2juzA17 LEU 73 H 0.01 0.71 -0.07 -0.55 8.37 8.47 2juzA17 LEU 73 HA 0.02 0.06 0.56 -0.75 4.35 4.23 2juzA17 LEU 73 HB2 0.00 -0.04 0.05 -0.04 1.64 1.61 2juzA17 LEU 73 HB3 0.02 0.07 0.07 -0.04 1.64 1.76 2juzA17 LEU 73 HG 0.02 -0.04 -0.47 -0.04 1.64 1.11 2juzA17 LEU 73 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2juzA17 LEU 73 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 2juzA17 GLU 74 H 0.04 0.44 -0.14 -0.55 8.60 8.39 2juzA17 GLU 74 HA 0.06 0.16 0.48 -0.75 4.29 4.23 2juzA17 GLU 74 HB2 0.06 0.17 0.05 -0.04 2.09 2.32 2juzA17 GLU 74 HB3 0.13 0.02 0.37 -0.04 1.99 2.46 2juzA17 GLU 74 HG2 0.12 -0.01 -0.23 -0.04 2.34 2.18 2juzA17 GLU 74 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 2juzA17 HIS 75 H 0.15 0.58 0.28 -0.55 8.41 8.87 2juzA17 HIS 75 HA 0.06 0.02 0.27 -0.75 4.63 4.22 2juzA17 HIS 75 HB2 0.04 0.35 0.11 -0.04 3.26 3.73 2juzA17 HIS 75 HB3 0.06 -0.11 -0.30 -0.04 3.20 2.80 2juzA17 HIS 75 HD2 -0.03 0.04 -0.12 -0.04 6.97 6.82 2juzA17 HIS 75 HE1 0.02 -0.02 0.00 -0.04 7.75 7.70 2juzA17 HIS 76 H 0.21 -0.01 0.26 -0.55 8.41 8.33 2juzA17 HIS 76 HA 0.10 0.04 0.44 -0.75 4.63 4.45 2juzA17 HIS 76 HB2 0.06 0.01 -0.08 -0.04 3.26 3.21 2juzA17 HIS 76 HB3 0.13 0.14 0.42 -0.04 3.20 3.84 2juzA17 HIS 76 HD2 0.13 -0.02 0.02 -0.04 6.97 7.06 2juzA17 HIS 76 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2juzA17 HIS 77 H 0.22 0.09 0.09 -0.55 8.41 8.26 2juzA17 HIS 77 HA -0.30 -0.01 0.29 -0.75 4.63 3.85 2juzA17 HIS 77 HB2 -0.31 -0.01 0.03 -0.04 3.26 2.92 2juzA17 HIS 77 HB3 -0.16 0.00 0.09 -0.04 3.20 3.09 2juzA17 HIS 77 HD2 -0.03 -0.04 0.13 -0.04 6.97 6.98 2juzA17 HIS 77 HE1 -0.04 -0.04 0.02 -0.04 7.75 7.65 2juzA17 HIS 78 H -0.49 0.20 0.20 -0.55 8.41 7.77 2juzA17 HIS 78 HA -0.17 0.16 0.55 -0.75 4.63 4.42 2juzA17 HIS 78 HB2 -0.03 -0.04 0.24 -0.04 3.26 3.39 2juzA17 HIS 78 HB3 -0.15 0.07 0.09 -0.04 3.20 3.16 2juzA17 HIS 78 HD2 0.09 -0.05 -0.05 -0.04 6.97 6.91 2juzA17 HIS 78 HE1 0.15 0.02 0.07 -0.04 7.75 7.94 2juzA17 HIS 79 H -0.29 0.10 0.03 -0.55 8.41 7.69 2juzA17 HIS 79 HA 0.06 0.23 0.77 -0.75 4.63 4.94 2juzA17 HIS 79 HB2 0.02 0.02 0.16 -0.04 3.26 3.42 2juzA17 HIS 79 HB3 -0.00 0.04 -0.05 -0.04 3.20 3.14 2juzA17 HIS 79 HD2 0.01 0.00 -0.13 -0.04 6.97 6.80 2juzA17 HIS 79 HE1 -0.23 0.04 -0.08 -0.04 7.75 7.43 2juzA17 HIS 80 H -0.03 0.13 -0.19 -0.55 8.41 7.77 2juzA17 HIS 80 HA -0.00 0.17 0.30 -0.75 4.63 4.35 2juzA17 HIS 80 HB2 -0.05 0.18 -0.27 -0.04 3.26 3.08 2juzA17 HIS 80 HB3 -0.21 -0.05 -0.10 -0.04 3.20 2.80 2juzA17 HIS 80 HD2 0.02 0.04 0.04 -0.04 6.97 7.03 2juzA17 HIS 80 HE1 -0.05 0.00 0.00 -0.04 7.75 7.66