============================================================================= 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 18.114 5.417 18.499 -99.200 -91.000 TYR 7 0.840 9.106 11.169 13.422 -99.200 -91.000 HIS 26 0.900 10.642 -9.176 -10.751 -99.200 -91.000 PHE 61 1.000 -2.345 4.718 4.173 -99.200 -91.000 HIS 75 0.900 -4.125 21.577 -9.367 -99.200 -91.000 HIS 76 0.900 -11.950 22.720 -11.867 -99.200 -91.000 HIS 77 0.900 -9.549 28.511 -3.524 -99.200 -91.000 HIS 78 0.900 -16.632 29.374 -6.251 -99.200 -91.000 HIS 79 0.900 -16.948 27.046 -0.149 -99.200 -91.000 HIS 80 0.900 -22.979 25.952 -4.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2juzA15 MET 1 HA -0.03 -0.03 0.09 -0.75 4.52 3.80 2juzA15 MET 1 HB2 -0.02 -0.00 0.01 -0.04 2.15 2.10 2juzA15 MET 1 HB3 -0.02 -0.02 0.13 -0.04 2.03 2.08 2juzA15 MET 1 HG2 -0.01 0.00 0.03 -0.04 2.63 2.61 2juzA15 MET 1 HG3 -0.01 -0.00 0.02 -0.04 2.56 2.53 2juzA15 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2juzA15 ALA 2 H -0.06 0.26 0.07 -0.55 8.40 8.11 2juzA15 ALA 2 HA -0.06 0.11 0.90 -0.75 4.34 4.53 2juzA15 ALA 2 HB3 -0.04 0.01 0.04 -0.04 1.41 1.37 2juzA15 GLN 3 H -0.09 0.13 0.14 -0.55 8.47 8.10 2juzA15 GLN 3 HA -0.30 0.13 0.61 -0.75 4.36 4.05 2juzA15 GLN 3 HB2 -0.06 -0.01 0.04 -0.04 2.15 2.08 2juzA15 GLN 3 HB3 -0.07 -0.03 0.02 -0.04 2.02 1.89 2juzA15 GLN 3 HG2 -0.08 0.02 -0.02 -0.04 2.40 2.28 2juzA15 GLN 3 HG3 -0.07 0.05 -0.04 -0.04 2.39 2.28 2juzA15 GLN 3 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.89 2juzA15 GLN 3 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.61 2juzA15 HIS 4 H -0.12 0.14 0.08 -0.55 8.41 7.97 2juzA15 HIS 4 HA -0.03 0.21 0.69 -0.75 4.63 4.74 2juzA15 HIS 4 HB2 -0.02 -0.04 0.17 -0.04 3.26 3.33 2juzA15 HIS 4 HB3 -0.04 0.04 -0.06 -0.04 3.20 3.10 2juzA15 HIS 4 HD2 -0.02 0.04 -0.13 -0.04 6.97 6.80 2juzA15 HIS 4 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 2juzA15 SER 5 H 0.03 0.29 0.07 -0.55 8.46 8.30 2juzA15 SER 5 HA 0.00 0.02 0.68 -0.75 4.49 4.45 2juzA15 SER 5 HB2 -0.02 0.06 0.16 -0.04 3.95 4.12 2juzA15 SER 5 HB3 -0.01 -0.08 0.02 -0.04 3.93 3.82 2juzA15 LYS 6 H -0.02 0.16 0.09 -0.55 8.42 8.10 2juzA15 LYS 6 HA -0.25 0.16 0.38 -0.75 4.32 3.85 2juzA15 LYS 6 HB2 0.02 -0.12 0.19 -0.04 1.87 1.92 2juzA15 LYS 6 HB3 -0.11 0.04 0.02 -0.04 1.79 1.70 2juzA15 LYS 6 HG2 -0.05 0.02 -0.06 -0.04 1.46 1.32 2juzA15 LYS 6 HG3 0.02 0.18 -0.01 -0.04 1.46 1.60 2juzA15 LYS 6 HD2 0.06 -0.02 0.05 -0.04 1.69 1.74 2juzA15 LYS 6 HD3 0.06 0.00 0.01 -0.04 1.68 1.71 2juzA15 LYS 6 HE2 0.06 0.03 0.05 -0.04 2.99 3.09 2juzA15 LYS 6 HE3 0.04 -0.01 0.02 -0.04 2.99 3.01 2juzA15 TYR 7 H 0.05 0.12 -0.01 -0.55 8.29 7.90 2juzA15 TYR 7 HA 0.01 0.22 0.86 -0.75 4.56 4.90 2juzA15 TYR 7 HB2 0.01 -0.01 0.14 -0.04 3.06 3.16 2juzA15 TYR 7 HB3 0.01 -0.00 0.05 -0.04 2.98 2.99 2juzA15 TYR 7 HD2 0.01 -0.04 -0.04 -0.04 7.15 7.04 2juzA15 TYR 7 HE2 0.00 0.00 -0.03 -0.04 6.85 6.79 2juzA15 SER 8 H 0.05 0.30 -0.03 -0.55 8.46 8.22 2juzA15 SER 8 HA 0.06 0.26 0.93 -0.75 4.49 4.99 2juzA15 SER 8 HB2 0.02 -0.04 0.15 -0.04 3.95 4.04 2juzA15 SER 8 HB3 0.03 -0.02 0.12 -0.04 3.93 4.02 2juzA15 ASP 9 H 0.04 0.32 0.12 -0.55 8.40 8.33 2juzA15 ASP 9 HA 0.04 0.13 0.54 -0.75 4.63 4.58 2juzA15 ASP 9 HB2 0.03 0.07 0.11 -0.04 2.71 2.87 2juzA15 ASP 9 HB3 0.03 0.07 0.11 -0.04 2.70 2.88 2juzA15 ALA 10 H 0.03 0.03 -0.27 -0.55 8.40 7.64 2juzA15 ALA 10 HA 0.02 0.17 0.52 -0.75 4.34 4.29 2juzA15 ALA 10 HB3 0.01 0.03 0.04 -0.04 1.41 1.46 2juzA15 GLN 11 H 0.02 -0.01 -0.28 -0.55 8.47 7.66 2juzA15 GLN 11 HA 0.01 0.12 0.46 -0.75 4.36 4.19 2juzA15 GLN 11 HB2 0.01 -0.04 0.07 -0.04 2.15 2.14 2juzA15 GLN 11 HB3 0.01 0.08 0.14 -0.04 2.02 2.22 2juzA15 GLN 11 HG2 -0.01 0.04 -0.06 -0.04 2.40 2.33 2juzA15 GLN 11 HG3 -0.00 0.04 -0.21 -0.04 2.39 2.18 2juzA15 GLN 11 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 2juzA15 GLN 11 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.67 2juzA15 LEU 12 H 0.03 0.60 -0.03 -0.55 8.37 8.42 2juzA15 LEU 12 HA 0.02 0.07 0.40 -0.75 4.35 4.09 2juzA15 LEU 12 HB2 0.05 0.04 0.11 -0.04 1.64 1.79 2juzA15 LEU 12 HB3 0.04 0.04 0.19 -0.04 1.64 1.86 2juzA15 LEU 12 HG 0.05 0.01 0.00 -0.04 1.64 1.66 2juzA15 LEU 12 HD13 0.03 0.00 -0.21 -0.04 0.93 0.71 2juzA15 LEU 12 HD23 0.04 -0.01 0.04 -0.04 0.89 0.92 2juzA15 SER 13 H 0.02 0.56 -0.24 -0.55 8.46 8.26 2juzA15 SER 13 HA 0.02 0.01 0.34 -0.75 4.49 4.10 2juzA15 SER 13 HB2 0.01 0.07 0.14 -0.04 3.95 4.14 2juzA15 SER 13 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 2juzA15 ALA 14 H 0.01 0.42 -0.35 -0.55 8.40 7.94 2juzA15 ALA 14 HA 0.01 0.01 0.38 -0.75 4.34 3.98 2juzA15 ALA 14 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2juzA15 ILE 15 H 0.01 0.47 -0.27 -0.55 8.25 7.92 2juzA15 ILE 15 HA 0.01 0.04 0.48 -0.75 4.18 3.95 2juzA15 ILE 15 HB 0.01 0.12 0.22 -0.04 1.89 2.20 2juzA15 ILE 15 HG12 0.00 -0.05 0.02 -0.04 1.49 1.43 2juzA15 ILE 15 HG13 0.01 0.33 0.10 -0.04 1.21 1.61 2juzA15 ILE 15 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 2juzA15 ILE 15 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 2juzA15 VAL 16 H 0.02 0.61 0.04 -0.55 8.24 8.36 2juzA15 VAL 16 HA 0.02 0.03 0.37 -0.75 4.13 3.79 2juzA15 VAL 16 HB 0.02 0.05 0.06 -0.04 2.12 2.20 2juzA15 VAL 16 HG13 0.03 -0.01 0.01 -0.04 0.97 0.95 2juzA15 VAL 16 HG23 0.03 0.12 0.04 -0.04 0.95 1.10 2juzA15 ASN 17 H 0.01 0.64 -0.12 -0.55 8.53 8.52 2juzA15 ASN 17 HA 0.01 0.01 0.43 -0.75 4.76 4.46 2juzA15 ASN 17 HB2 0.01 0.17 0.12 -0.04 2.88 3.14 2juzA15 ASN 17 HB3 0.01 -0.04 0.01 -0.04 2.79 2.73 2juzA15 ASN 17 HD21 0.01 0.57 0.16 -0.04 7.03 7.73 2juzA15 ASN 17 HD22 0.01 -0.07 0.01 -0.04 7.74 7.66 2juzA15 ASP 18 H 0.01 0.37 -0.43 -0.55 8.40 7.80 2juzA15 ASP 18 HA 0.01 0.02 0.52 -0.75 4.63 4.42 2juzA15 ASP 18 HB2 0.01 0.26 0.23 -0.04 2.71 3.17 2juzA15 ASP 18 HB3 0.01 0.06 0.19 -0.04 2.70 2.92 2juzA15 MET 19 H 0.01 0.58 -0.01 -0.55 8.47 8.50 2juzA15 MET 19 HA 0.01 0.00 0.37 -0.75 4.52 4.14 2juzA15 MET 19 HB2 0.01 0.16 0.20 -0.04 2.15 2.48 2juzA15 MET 19 HB3 0.01 -0.04 0.01 -0.04 2.03 1.97 2juzA15 MET 19 HG2 0.00 -0.04 0.05 -0.04 2.63 2.60 2juzA15 MET 19 HG3 0.01 0.21 0.12 -0.04 2.56 2.85 2juzA15 MET 19 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 2juzA15 ILE 20 H 0.01 0.54 -0.19 -0.55 8.25 8.06 2juzA15 ILE 20 HA 0.01 0.01 0.42 -0.75 4.18 3.86 2juzA15 ILE 20 HB 0.01 0.08 0.15 -0.04 1.89 2.09 2juzA15 ILE 20 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 2juzA15 ILE 20 HG13 0.02 0.26 0.12 -0.04 1.21 1.56 2juzA15 ILE 20 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 2juzA15 ILE 20 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.79 2juzA15 ALA 21 H 0.01 0.64 -0.12 -0.55 8.40 8.38 2juzA15 ALA 21 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 2juzA15 ALA 21 HB3 0.01 0.01 0.15 -0.04 1.41 1.53 2juzA15 VAL 22 H 0.01 0.87 -0.02 -0.55 8.24 8.55 2juzA15 VAL 22 HA 0.02 0.03 0.40 -0.75 4.13 3.83 2juzA15 VAL 22 HB 0.01 0.06 0.09 -0.04 2.12 2.24 2juzA15 VAL 22 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 2juzA15 VAL 22 HG23 0.01 0.09 0.03 -0.04 0.95 1.04 2juzA15 LEU 23 H 0.02 0.55 -0.18 -0.55 8.37 8.21 2juzA15 LEU 23 HA 0.02 0.02 0.45 -0.75 4.35 4.09 2juzA15 LEU 23 HB2 0.01 0.09 0.15 -0.04 1.64 1.84 2juzA15 LEU 23 HB3 0.02 0.11 0.18 -0.04 1.64 1.91 2juzA15 LEU 23 HG 0.03 -0.10 -0.08 -0.04 1.64 1.44 2juzA15 LEU 23 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 2juzA15 LEU 23 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2juzA15 GLU 24 H 0.03 0.72 -0.09 -0.55 8.60 8.72 2juzA15 GLU 24 HA 0.03 -0.06 0.49 -0.75 4.29 4.00 2juzA15 GLU 24 HB2 0.02 0.00 0.14 -0.04 2.09 2.21 2juzA15 GLU 24 HB3 0.02 0.15 0.22 -0.04 1.99 2.35 2juzA15 GLU 24 HG2 0.02 0.02 -0.18 -0.04 2.34 2.16 2juzA15 GLU 24 HG3 0.02 -0.06 0.06 -0.04 2.34 2.31 2juzA15 LYS 25 H 0.04 0.50 -0.31 -0.55 8.42 8.09 2juzA15 LYS 25 HA 0.02 0.02 0.36 -0.75 4.32 3.96 2juzA15 LYS 25 HB2 0.03 0.16 0.18 -0.04 1.87 2.20 2juzA15 LYS 25 HB3 0.04 -0.02 0.01 -0.04 1.79 1.78 2juzA15 LYS 25 HG2 0.02 -0.06 0.01 -0.04 1.46 1.39 2juzA15 LYS 25 HG3 0.01 -0.03 0.08 -0.04 1.46 1.49 2juzA15 LYS 25 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 2juzA15 LYS 25 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 2juzA15 LYS 25 HE2 0.02 0.45 0.02 -0.04 2.99 3.44 2juzA15 LYS 25 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.84 2juzA15 HIS 26 H 0.11 0.23 -0.54 -0.55 8.41 7.66 2juzA15 HIS 26 HA 0.00 0.13 0.88 -0.75 4.63 4.89 2juzA15 HIS 26 HB2 0.00 -0.03 0.03 -0.04 3.26 3.23 2juzA15 HIS 26 HB3 0.00 0.04 0.03 -0.04 3.20 3.24 2juzA15 HIS 26 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 2juzA15 HIS 26 HE1 0.00 -0.06 -0.02 -0.04 7.75 7.63 2juzA15 LYS 27 H 0.10 0.29 -0.05 -0.55 8.42 8.20 2juzA15 LYS 27 HA 0.05 -0.06 0.43 -0.75 4.32 3.99 2juzA15 LYS 27 HB2 0.00 0.08 -0.04 -0.04 1.87 1.87 2juzA15 LYS 27 HB3 -0.02 0.18 0.30 -0.04 1.79 2.20 2juzA15 LYS 27 HG2 0.02 -0.08 -0.15 -0.04 1.46 1.22 2juzA15 LYS 27 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 2juzA15 LYS 27 HD2 0.00 -0.08 -0.02 -0.04 1.69 1.55 2juzA15 LYS 27 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 2juzA15 LYS 27 HE2 -0.03 0.10 0.01 -0.04 2.99 3.04 2juzA15 LYS 27 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 2juzA15 ALA 28 H 0.08 0.14 0.08 -0.55 8.40 8.14 2juzA15 ALA 28 HA 0.12 0.25 0.90 -0.75 4.34 4.85 2juzA15 ALA 28 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 2juzA15 PRO 29 HA 0.02 0.15 0.46 -0.51 4.44 4.57 2juzA15 PRO 29 HB2 0.02 -0.27 0.06 -0.04 2.28 2.05 2juzA15 PRO 29 HB3 0.02 0.10 0.14 -0.04 2.02 2.25 2juzA15 PRO 29 HG2 0.03 0.03 0.11 -0.04 2.03 2.17 2juzA15 PRO 29 HG3 0.03 0.17 0.09 -0.04 2.03 2.28 2juzA15 PRO 29 HD2 0.04 -0.02 0.21 -0.04 3.68 3.87 2juzA15 PRO 29 HD3 0.07 0.37 0.27 -0.04 3.65 4.33 2juzA15 VAL 30 H 0.01 0.22 0.19 -0.55 8.24 8.11 2juzA15 VAL 30 HA 0.01 0.13 0.28 -0.75 4.13 3.81 2juzA15 VAL 30 HB 0.01 -0.01 0.09 -0.04 2.12 2.16 2juzA15 VAL 30 HG13 0.01 0.02 0.00 -0.04 0.97 0.96 2juzA15 VAL 30 HG23 0.01 0.03 0.10 -0.04 0.95 1.04 2juzA15 ASP 31 H 0.01 0.04 -0.28 -0.55 8.40 7.63 2juzA15 ASP 31 HA 0.01 0.16 0.53 -0.75 4.63 4.57 2juzA15 ASP 31 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 2juzA15 ASP 31 HB3 0.01 -0.03 0.08 -0.04 2.70 2.72 2juzA15 LEU 32 H 0.01 0.07 -0.13 -0.55 8.37 7.78 2juzA15 LEU 32 HA 0.00 0.07 0.36 -0.75 4.35 4.03 2juzA15 LEU 32 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 2juzA15 LEU 32 HB3 0.00 0.04 0.03 -0.04 1.64 1.67 2juzA15 LEU 32 HG 0.01 -0.08 0.05 -0.04 1.64 1.59 2juzA15 LEU 32 HD13 0.02 0.03 0.05 -0.04 0.93 0.99 2juzA15 LEU 32 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2juzA15 SER 33 H 0.01 0.72 -0.20 -0.55 8.46 8.44 2juzA15 SER 33 HA -0.00 0.04 0.39 -0.75 4.49 4.16 2juzA15 SER 33 HB2 0.01 -0.02 -0.04 -0.04 3.95 3.86 2juzA15 SER 33 HB3 0.01 0.05 -0.09 -0.04 3.93 3.86 2juzA15 LEU 34 H 0.01 0.35 -0.35 -0.55 8.37 7.82 2juzA15 LEU 34 HA 0.01 0.04 0.45 -0.75 4.35 4.09 2juzA15 LEU 34 HB2 0.01 0.16 0.17 -0.04 1.64 1.94 2juzA15 LEU 34 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 2juzA15 LEU 34 HG 0.01 0.26 0.16 -0.04 1.64 2.03 2juzA15 LEU 34 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 2juzA15 LEU 34 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 2juzA15 ILE 35 H 0.00 0.36 -0.25 -0.55 8.25 7.82 2juzA15 ILE 35 HA 0.00 0.04 0.49 -0.75 4.18 3.95 2juzA15 ILE 35 HB -0.00 0.10 0.16 -0.04 1.89 2.10 2juzA15 ILE 35 HG12 0.00 -0.04 0.02 -0.04 1.49 1.44 2juzA15 ILE 35 HG13 0.00 0.40 0.14 -0.04 1.21 1.72 2juzA15 ILE 35 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.83 2juzA15 ILE 35 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 2juzA15 ALA 36 H -0.01 0.69 -0.02 -0.55 8.40 8.51 2juzA15 ALA 36 HA -0.02 0.02 0.43 -0.75 4.34 4.02 2juzA15 ALA 36 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 2juzA15 LEU 37 H -0.00 0.61 -0.18 -0.55 8.37 8.25 2juzA15 LEU 37 HA -0.01 0.02 0.42 -0.75 4.35 4.03 2juzA15 LEU 37 HB2 0.01 0.06 0.11 -0.04 1.64 1.78 2juzA15 LEU 37 HB3 0.01 0.07 0.14 -0.04 1.64 1.81 2juzA15 LEU 37 HG 0.02 -0.03 -0.13 -0.04 1.64 1.46 2juzA15 LEU 37 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2juzA15 LEU 37 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 2juzA15 GLY 38 H 0.00 0.60 -0.20 -0.55 8.43 8.29 2juzA15 GLY 38 HA2 0.00 -0.01 0.44 -0.51 4.01 3.93 2juzA15 GLY 38 HA3 0.00 0.09 0.36 -0.51 4.01 3.96 2juzA15 ASN 39 H -0.01 0.78 -0.02 -0.55 8.53 8.74 2juzA15 ASN 39 HA -0.01 0.00 0.43 -0.75 4.76 4.43 2juzA15 ASN 39 HB2 -0.01 0.12 0.16 -0.04 2.88 3.12 2juzA15 ASN 39 HB3 -0.01 -0.04 0.01 -0.04 2.79 2.71 2juzA15 ASN 39 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.97 2juzA15 ASN 39 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.66 2juzA15 MET 40 H -0.01 0.49 -0.30 -0.55 8.47 8.10 2juzA15 MET 40 HA -0.02 0.01 0.41 -0.75 4.52 4.17 2juzA15 MET 40 HB2 -0.02 0.07 0.13 -0.04 2.15 2.29 2juzA15 MET 40 HB3 -0.02 0.06 0.19 -0.04 2.03 2.22 2juzA15 MET 40 HG2 -0.03 -0.03 -0.17 -0.04 2.63 2.36 2juzA15 MET 40 HG3 -0.02 -0.04 0.03 -0.04 2.56 2.49 2juzA15 MET 40 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.01 2juzA15 ALA 41 H -0.02 0.81 0.00 -0.55 8.40 8.65 2juzA15 ALA 41 HA -0.07 -0.02 0.38 -0.75 4.34 3.88 2juzA15 ALA 41 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 2juzA15 SER 42 H -0.02 0.62 -0.15 -0.55 8.46 8.36 2juzA15 SER 42 HA -0.03 0.00 0.33 -0.75 4.49 4.04 2juzA15 SER 42 HB2 -0.02 0.09 0.13 -0.04 3.95 4.11 2juzA15 SER 42 HB3 -0.01 -0.05 0.02 -0.04 3.93 3.85 2juzA15 ASN 43 H -0.02 0.49 -0.20 -0.55 8.53 8.25 2juzA15 ASN 43 HA -0.02 0.02 0.38 -0.75 4.76 4.39 2juzA15 ASN 43 HB2 -0.02 0.07 0.16 -0.04 2.88 3.05 2juzA15 ASN 43 HB3 -0.02 0.09 0.19 -0.04 2.79 3.01 2juzA15 ASN 43 HD21 -0.02 0.03 -0.22 -0.04 7.03 6.78 2juzA15 ASN 43 HD22 -0.02 -0.02 -0.08 -0.04 7.74 7.58 2juzA15 LEU 44 H -0.04 0.70 -0.06 -0.55 8.37 8.43 2juzA15 LEU 44 HA -0.04 -0.02 0.43 -0.75 4.35 3.98 2juzA15 LEU 44 HB2 -0.07 0.12 0.15 -0.04 1.64 1.80 2juzA15 LEU 44 HB3 -0.06 -0.09 0.08 -0.04 1.64 1.53 2juzA15 LEU 44 HG -0.04 0.30 0.11 -0.04 1.64 1.97 2juzA15 LEU 44 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 2juzA15 LEU 44 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.80 2juzA15 LEU 45 H -0.06 0.64 -0.23 -0.55 8.37 8.17 2juzA15 LEU 45 HA -0.07 -0.03 0.54 -0.75 4.35 4.03 2juzA15 LEU 45 HB2 -0.06 0.12 0.11 -0.04 1.64 1.77 2juzA15 LEU 45 HB3 -0.06 -0.08 0.10 -0.04 1.64 1.56 2juzA15 LEU 45 HG -0.14 0.22 0.07 -0.04 1.64 1.74 2juzA15 LEU 45 HD13 -0.12 -0.04 -0.05 -0.04 0.93 0.69 2juzA15 LEU 45 HD23 -0.23 -0.03 -0.03 -0.04 0.89 0.56 2juzA15 THR 46 H -0.03 0.37 -0.40 -0.55 8.28 7.67 2juzA15 THR 46 HA -0.02 0.12 0.95 -0.75 4.39 4.68 2juzA15 THR 46 HB -0.01 -0.07 0.15 -0.04 4.32 4.34 2juzA15 THR 46 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.12 2juzA15 THR 47 H -0.03 0.09 -0.15 -0.55 8.28 7.64 2juzA15 THR 47 HA -0.01 0.16 0.97 -0.75 4.39 4.75 2juzA15 THR 47 HB -0.01 -0.05 0.01 -0.04 4.32 4.22 2juzA15 THR 47 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.03 2juzA15 SER 48 H -0.03 0.45 0.30 -0.55 8.46 8.64 2juzA15 SER 48 HA -0.02 0.10 0.50 -0.75 4.49 4.32 2juzA15 SER 48 HB2 -0.04 0.09 0.20 -0.04 3.95 4.17 2juzA15 SER 48 HB3 -0.03 -0.04 0.05 -0.04 3.93 3.87 2juzA15 VAL 49 H -0.04 0.31 0.14 -0.55 8.24 8.11 2juzA15 VAL 49 HA -0.02 0.15 0.73 -0.75 4.13 4.24 2juzA15 VAL 49 HB -0.05 -0.03 0.05 -0.04 2.12 2.04 2juzA15 VAL 49 HG13 -0.04 -0.02 -0.03 -0.04 0.97 0.83 2juzA15 VAL 49 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 2juzA15 PRO 50 HA -0.01 0.04 0.32 -0.51 4.44 4.29 2juzA15 PRO 50 HB2 0.00 -0.04 0.10 -0.04 2.28 2.30 2juzA15 PRO 50 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 2juzA15 PRO 50 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 2juzA15 PRO 50 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 2juzA15 PRO 50 HD2 -0.00 0.06 0.18 -0.04 3.68 3.88 2juzA15 PRO 50 HD3 -0.00 0.27 0.21 -0.04 3.65 4.08 2juzA15 GLN 51 H -0.01 0.23 0.15 -0.55 8.47 8.29 2juzA15 GLN 51 HA -0.01 0.14 0.37 -0.75 4.36 4.12 2juzA15 GLN 51 HB2 -0.01 -0.02 0.16 -0.04 2.15 2.25 2juzA15 GLN 51 HB3 -0.01 0.23 0.02 -0.04 2.02 2.22 2juzA15 GLN 51 HG2 -0.01 -0.09 0.08 -0.04 2.40 2.35 2juzA15 GLN 51 HG3 -0.00 -0.04 -0.13 -0.04 2.39 2.17 2juzA15 GLN 51 HE21 -0.01 0.01 0.04 -0.04 6.97 6.97 2juzA15 GLN 51 HE22 -0.01 -0.06 0.02 -0.04 7.69 7.60 2juzA15 THR 52 H -0.00 0.08 -0.35 -0.55 8.28 7.45 2juzA15 THR 52 HA -0.00 0.14 0.54 -0.75 4.39 4.31 2juzA15 THR 52 HB -0.00 0.02 0.07 -0.04 4.32 4.36 2juzA15 THR 52 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 2juzA15 GLN 53 H -0.00 0.42 -0.53 -0.55 8.47 7.81 2juzA15 GLN 53 HA 0.00 0.15 0.68 -0.75 4.36 4.44 2juzA15 GLN 53 HB2 0.00 0.11 0.01 -0.04 2.15 2.24 2juzA15 GLN 53 HB3 0.01 -0.10 0.16 -0.04 2.02 2.05 2juzA15 GLN 53 HG2 0.00 0.07 -0.04 -0.04 2.40 2.39 2juzA15 GLN 53 HG3 0.00 -0.08 -0.46 -0.04 2.39 1.81 2juzA15 GLN 53 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 2juzA15 GLN 53 HE22 0.00 0.02 -0.03 -0.04 7.69 7.65 2juzA15 CYS 54 H -0.00 0.36 -0.21 -0.55 8.50 8.10 2juzA15 CYS 54 HA -0.01 0.16 0.25 -0.75 4.58 4.22 2juzA15 CYS 54 HB2 -0.01 0.03 0.27 -0.04 2.97 3.21 2juzA15 CYS 54 HB3 -0.00 -0.08 0.20 -0.04 2.97 3.05 2juzA15 GLU 55 H 0.00 0.16 -0.10 -0.55 8.60 8.11 2juzA15 GLU 55 HA 0.01 0.09 0.32 -0.75 4.29 3.95 2juzA15 GLU 55 HB2 0.00 0.05 0.09 -0.04 2.09 2.19 2juzA15 GLU 55 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 2juzA15 GLU 55 HG2 0.01 -0.02 -0.11 -0.04 2.34 2.18 2juzA15 GLU 55 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 2juzA15 ALA 56 H 0.01 0.10 -0.31 -0.55 8.40 7.66 2juzA15 ALA 56 HA 0.02 0.05 0.36 -0.75 4.34 4.01 2juzA15 ALA 56 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2juzA15 LEU 57 H 0.02 0.71 -0.04 -0.55 8.37 8.51 2juzA15 LEU 57 HA 0.05 0.01 0.36 -0.75 4.35 4.01 2juzA15 LEU 57 HB2 0.01 0.13 0.05 -0.04 1.64 1.80 2juzA15 LEU 57 HB3 0.03 -0.04 0.02 -0.04 1.64 1.60 2juzA15 LEU 57 HG 0.01 0.11 0.07 -0.04 1.64 1.80 2juzA15 LEU 57 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 2juzA15 LEU 57 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.83 2juzA15 ALA 58 H 0.02 0.67 -0.06 -0.55 8.40 8.48 2juzA15 ALA 58 HA 0.02 0.02 0.45 -0.75 4.34 4.08 2juzA15 ALA 58 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2juzA15 GLN 59 H 0.04 0.52 -0.16 -0.55 8.47 8.32 2juzA15 GLN 59 HA 0.05 0.04 0.56 -0.75 4.36 4.26 2juzA15 GLN 59 HB2 0.03 0.15 0.16 -0.04 2.15 2.44 2juzA15 GLN 59 HB3 0.02 -0.06 0.07 -0.04 2.02 2.01 2juzA15 GLN 59 HG2 0.02 -0.05 0.03 -0.04 2.40 2.37 2juzA15 GLN 59 HG3 0.02 0.07 0.08 -0.04 2.39 2.53 2juzA15 GLN 59 HE21 0.01 -0.01 0.01 -0.04 6.97 6.95 2juzA15 GLN 59 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2juzA15 ALA 60 H 0.06 0.50 -0.17 -0.55 8.40 8.24 2juzA15 ALA 60 HA 0.03 0.01 0.54 -0.75 4.34 4.16 2juzA15 ALA 60 HB3 0.05 0.04 0.13 -0.04 1.41 1.58 2juzA15 PHE 61 H 0.19 0.75 -0.05 -0.55 8.34 8.68 2juzA15 PHE 61 HA 0.00 -0.01 0.39 -0.75 4.62 4.25 2juzA15 PHE 61 HB2 0.00 0.07 0.15 -0.04 3.15 3.33 2juzA15 PHE 61 HB3 0.00 0.14 0.16 -0.04 3.06 3.32 2juzA15 PHE 61 HD2 0.00 0.02 -0.09 -0.04 7.28 7.17 2juzA15 PHE 61 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.30 2juzA15 PHE 61 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 2juzA15 SER 62 H 0.18 0.44 -0.31 -0.55 8.46 8.22 2juzA15 SER 62 HA 0.06 0.01 0.40 -0.75 4.49 4.20 2juzA15 SER 62 HB2 0.05 0.13 0.23 -0.04 3.95 4.32 2juzA15 SER 62 HB3 0.04 -0.05 0.05 -0.04 3.93 3.93 2juzA15 ASN 63 H 0.02 0.67 -0.04 -0.55 8.53 8.63 2juzA15 ASN 63 HA -0.01 -0.01 0.36 -0.75 4.76 4.33 2juzA15 ASN 63 HB2 0.00 0.13 0.23 -0.04 2.88 3.20 2juzA15 ASN 63 HB3 -0.01 -0.04 0.02 -0.04 2.79 2.71 2juzA15 ASN 63 HD21 0.02 0.56 0.14 -0.04 7.03 7.70 2juzA15 ASN 63 HD22 0.01 -0.08 0.03 -0.04 7.74 7.66 2juzA15 SER 64 H -0.05 0.69 -0.14 -0.55 8.46 8.41 2juzA15 SER 64 HA -0.06 0.01 0.50 -0.75 4.49 4.19 2juzA15 SER 64 HB2 -0.13 0.11 0.10 -0.04 3.95 3.98 2juzA15 SER 64 HB3 -0.09 -0.06 0.05 -0.04 3.93 3.80 2juzA15 LEU 65 H -0.19 0.53 -0.26 -0.55 8.37 7.90 2juzA15 LEU 65 HA -0.20 -0.00 0.53 -0.75 4.35 3.92 2juzA15 LEU 65 HB2 -0.49 0.13 0.16 -0.04 1.64 1.40 2juzA15 LEU 65 HB3 -0.14 0.15 0.22 -0.04 1.64 1.83 2juzA15 LEU 65 HG -0.08 -0.05 -0.09 -0.04 1.64 1.38 2juzA15 LEU 65 HD13 -0.18 -0.02 0.04 -0.04 0.93 0.73 2juzA15 LEU 65 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2juzA15 ILE 66 H -0.07 0.59 -0.08 -0.55 8.25 8.13 2juzA15 ILE 66 HA -0.03 0.01 0.43 -0.75 4.18 3.83 2juzA15 ILE 66 HB -0.03 0.14 0.17 -0.04 1.89 2.13 2juzA15 ILE 66 HG12 -0.03 0.40 0.07 -0.04 1.49 1.90 2juzA15 ILE 66 HG13 -0.01 -0.06 -0.00 -0.04 1.21 1.09 2juzA15 ILE 66 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2juzA15 ILE 66 HD13 -0.01 -0.04 -0.01 -0.04 0.88 0.78 2juzA15 ASN 67 H -0.05 0.48 -0.14 -0.55 8.53 8.28 2juzA15 ASN 67 HA -0.03 0.01 0.40 -0.75 4.76 4.38 2juzA15 ASN 67 HB2 -0.03 0.03 0.13 -0.04 2.88 2.97 2juzA15 ASN 67 HB3 -0.04 0.12 0.12 -0.04 2.79 2.95 2juzA15 ASN 67 HD21 -0.03 0.06 -0.19 -0.04 7.03 6.82 2juzA15 ASN 67 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.61 2juzA15 ALA 68 H -0.06 0.42 -0.33 -0.55 8.40 7.87 2juzA15 ALA 68 HA -0.04 0.02 0.46 -0.75 4.34 4.03 2juzA15 ALA 68 HB3 -0.07 0.05 0.14 -0.04 1.41 1.48 2juzA15 VAL 69 H -0.05 0.61 -0.09 -0.55 8.24 8.16 2juzA15 VAL 69 HA -0.03 0.01 0.46 -0.75 4.13 3.82 2juzA15 VAL 69 HB -0.03 0.14 0.21 -0.04 2.12 2.40 2juzA15 VAL 69 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.82 2juzA15 VAL 69 HG23 -0.03 0.06 0.06 -0.04 0.95 1.00 2juzA15 LYS 70 H -0.03 0.64 -0.07 -0.55 8.42 8.41 2juzA15 LYS 70 HA -0.03 -0.02 0.43 -0.75 4.32 3.95 2juzA15 LYS 70 HB2 -0.02 0.10 0.19 -0.04 1.87 2.10 2juzA15 LYS 70 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.73 2juzA15 LYS 70 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.38 2juzA15 LYS 70 HG3 -0.02 0.30 0.06 -0.04 1.46 1.76 2juzA15 LYS 70 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 2juzA15 LYS 70 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.55 2juzA15 LYS 70 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2juzA15 LYS 70 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 2juzA15 THR 71 H -0.04 0.60 -0.17 -0.55 8.28 8.12 2juzA15 THR 71 HA -0.07 0.07 0.40 -0.75 4.39 4.03 2juzA15 THR 71 HB -0.04 0.07 0.12 -0.04 4.32 4.42 2juzA15 THR 71 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.10 2juzA15 ARG 72 H -0.05 0.36 -0.35 -0.55 8.46 7.86 2juzA15 ARG 72 HA -0.04 -0.03 0.39 -0.75 4.34 3.90 2juzA15 ARG 72 HB2 -0.03 0.02 0.14 -0.04 1.90 1.99 2juzA15 ARG 72 HB3 -0.03 0.21 0.22 -0.04 1.80 2.16 2juzA15 ARG 72 HG2 -0.01 -0.08 -0.01 -0.04 1.67 1.54 2juzA15 ARG 72 HG3 -0.00 0.01 -0.23 -0.04 1.67 1.41 2juzA15 ARG 72 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 2juzA15 ARG 72 HD3 0.01 -0.07 -0.00 -0.04 3.22 3.12 2juzA15 LEU 73 H -0.07 0.36 -0.18 -0.55 8.37 7.93 2juzA15 LEU 73 HA -0.03 0.08 0.66 -0.75 4.35 4.30 2juzA15 LEU 73 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.66 2juzA15 LEU 73 HB3 -0.03 0.01 0.14 -0.04 1.64 1.72 2juzA15 LEU 73 HG 0.02 -0.01 0.04 -0.04 1.64 1.64 2juzA15 LEU 73 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 2juzA15 LEU 73 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 2juzA15 GLU 74 H -0.11 0.72 0.15 -0.55 8.60 8.81 2juzA15 GLU 74 HA -0.01 -0.10 0.29 -0.75 4.29 3.71 2juzA15 GLU 74 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.18 2juzA15 GLU 74 HB3 -0.04 0.06 0.08 -0.04 1.99 2.04 2juzA15 GLU 74 HG2 0.06 0.01 -0.00 -0.04 2.34 2.36 2juzA15 GLU 74 HG3 0.10 -0.09 -0.09 -0.04 2.34 2.22 2juzA15 HIS 75 H -0.01 0.05 0.23 -0.55 8.41 8.14 2juzA15 HIS 75 HA 0.00 0.27 0.82 -0.75 4.63 4.97 2juzA15 HIS 75 HB2 -0.12 -0.04 0.07 -0.04 3.26 3.13 2juzA15 HIS 75 HB3 -0.06 -0.06 0.17 -0.04 3.20 3.20 2juzA15 HIS 75 HD2 -0.04 -0.02 0.02 -0.04 6.97 6.89 2juzA15 HIS 75 HE1 -0.01 -0.06 -0.02 -0.04 7.75 7.61 2juzA15 HIS 76 H 0.11 0.02 0.03 -0.55 8.41 8.03 2juzA15 HIS 76 HA 0.10 0.08 0.58 -0.75 4.63 4.63 2juzA15 HIS 76 HB2 0.05 -0.01 0.17 -0.04 3.26 3.43 2juzA15 HIS 76 HB3 0.06 0.04 0.02 -0.04 3.20 3.27 2juzA15 HIS 76 HD2 0.03 0.03 -0.00 -0.04 6.97 6.97 2juzA15 HIS 76 HE1 0.03 0.02 0.01 -0.04 7.75 7.76 2juzA15 HIS 77 H 0.21 0.24 0.19 -0.55 8.41 8.51 2juzA15 HIS 77 HA 0.11 0.11 0.60 -0.75 4.63 4.69 2juzA15 HIS 77 HB2 0.07 0.08 0.04 -0.04 3.26 3.42 2juzA15 HIS 77 HB3 0.08 -0.01 0.24 -0.04 3.20 3.46 2juzA15 HIS 77 HD2 0.07 0.02 -0.04 -0.04 6.97 6.98 2juzA15 HIS 77 HE1 0.06 -0.02 -0.01 -0.04 7.75 7.74 2juzA15 HIS 78 H 0.10 0.40 -0.06 -0.55 8.41 8.30 2juzA15 HIS 78 HA -0.22 0.01 0.35 -0.75 4.63 4.01 2juzA15 HIS 78 HB2 -0.03 0.15 -0.25 -0.04 3.26 3.09 2juzA15 HIS 78 HB3 -0.03 -0.04 0.02 -0.04 3.20 3.11 2juzA15 HIS 78 HD2 -0.12 0.06 0.10 -0.04 6.97 6.97 2juzA15 HIS 78 HE1 -0.05 -0.01 -0.03 -0.04 7.75 7.62 2juzA15 HIS 79 H -0.45 0.18 0.05 -0.55 8.41 7.65 2juzA15 HIS 79 HA -0.02 0.14 0.35 -0.75 4.63 4.35 2juzA15 HIS 79 HB2 -0.03 0.03 0.20 -0.04 3.26 3.42 2juzA15 HIS 79 HB3 -0.05 0.01 0.08 -0.04 3.20 3.20 2juzA15 HIS 79 HD2 -0.14 -0.00 0.02 -0.04 6.97 6.80 2juzA15 HIS 79 HE1 -0.08 0.00 -0.03 -0.04 7.75 7.60 2juzA15 HIS 80 H -0.09 0.20 -1.06 -0.55 8.41 6.92 2juzA15 HIS 80 HA -0.02 0.13 0.14 -0.75 4.63 4.13 2juzA15 HIS 80 HB2 -0.10 0.17 -0.10 -0.04 3.26 3.19 2juzA15 HIS 80 HB3 -0.17 -0.04 -0.09 -0.04 3.20 2.86 2juzA15 HIS 80 HD2 0.01 -0.01 0.00 -0.04 6.97 6.93 2juzA15 HIS 80 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71