============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 19 0.840 0.610 -6.098 -2.983 -99.200 -91.000 TYR 21 0.840 -6.714 0.630 2.971 -99.200 -91.000 PHE 45 1.000 10.544 -5.031 3.472 -99.200 -91.000 HIS 53 0.900 -1.866 -20.295 -6.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jujA9 ALA 1 HA -0.01 -0.08 0.20 -0.75 4.34 3.70 2jujA9 ALA 1 HB3 -0.01 -0.01 -0.00 -0.04 1.41 1.35 2jujA9 THR 2 H -0.01 0.11 0.01 -0.55 8.28 7.84 2jujA9 THR 2 HA -0.00 0.24 0.81 -0.75 4.39 4.68 2jujA9 THR 2 HB -0.01 0.03 0.04 -0.04 4.32 4.34 2jujA9 THR 2 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.22 2jujA9 ALA 3 H -0.00 0.38 -0.46 -0.55 8.40 7.78 2jujA9 ALA 3 HA -0.00 0.16 0.71 -0.75 4.34 4.45 2jujA9 ALA 3 HB3 -0.00 0.01 -0.12 -0.04 1.41 1.25 2jujA9 SER 4 H 0.00 0.15 0.13 -0.55 8.46 8.19 2jujA9 SER 4 HA 0.00 0.25 0.66 -0.75 4.49 4.64 2jujA9 SER 4 HB2 0.00 -0.06 0.19 -0.04 3.95 4.04 2jujA9 SER 4 HB3 0.00 -0.03 0.10 -0.04 3.93 3.97 2jujA9 PRO 5 HA 0.01 0.11 0.31 -0.51 4.44 4.36 2jujA9 PRO 5 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 2jujA9 PRO 5 HB3 0.01 0.08 0.09 -0.04 2.02 2.17 2jujA9 PRO 5 HG2 0.01 0.07 0.11 -0.04 2.03 2.17 2jujA9 PRO 5 HG3 0.01 0.16 0.12 -0.04 2.03 2.28 2jujA9 PRO 5 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 2jujA9 PRO 5 HD3 0.00 0.32 0.39 -0.04 3.65 4.32 2jujA9 GLN 6 H 0.01 0.16 -0.22 -0.55 8.47 7.88 2jujA9 GLN 6 HA 0.01 0.14 0.40 -0.75 4.36 4.16 2jujA9 GLN 6 HB2 0.01 0.06 0.02 -0.04 2.15 2.20 2jujA9 GLN 6 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 2jujA9 GLN 6 HG2 0.01 -0.09 0.03 -0.04 2.40 2.31 2jujA9 GLN 6 HG3 0.01 0.03 -0.09 -0.04 2.39 2.30 2jujA9 GLN 6 HE21 0.00 0.05 0.01 -0.04 6.97 6.99 2jujA9 GLN 6 HE22 0.00 -0.04 0.02 -0.04 7.69 7.64 2jujA9 LEU 7 H 0.01 0.14 -0.27 -0.55 8.37 7.69 2jujA9 LEU 7 HA 0.01 0.11 0.58 -0.75 4.35 4.30 2jujA9 LEU 7 HB2 0.01 -0.04 0.12 -0.04 1.64 1.69 2jujA9 LEU 7 HB3 0.01 0.11 0.11 -0.04 1.64 1.82 2jujA9 LEU 7 HG 0.01 0.03 0.05 -0.04 1.64 1.68 2jujA9 LEU 7 HD13 0.01 0.02 -0.13 -0.04 0.93 0.79 2jujA9 LEU 7 HD23 0.01 0.03 0.09 -0.04 0.89 0.97 2jujA9 SER 8 H 0.02 0.39 -0.14 -0.55 8.46 8.18 2jujA9 SER 8 HA 0.04 0.03 0.44 -0.75 4.49 4.24 2jujA9 SER 8 HB2 0.02 0.02 0.02 -0.04 3.95 3.97 2jujA9 SER 8 HB3 0.03 0.11 0.11 -0.04 3.93 4.14 2jujA9 SER 9 H 0.02 0.38 -0.42 -0.55 8.46 7.90 2jujA9 SER 9 HA 0.03 0.02 0.43 -0.75 4.49 4.21 2jujA9 SER 9 HB2 0.02 0.28 0.18 -0.04 3.95 4.38 2jujA9 SER 9 HB3 0.02 -0.03 0.02 -0.04 3.93 3.89 2jujA9 GLU 10 H 0.02 0.33 -0.43 -0.55 8.60 7.98 2jujA9 GLU 10 HA 0.01 0.05 0.55 -0.75 4.29 4.15 2jujA9 GLU 10 HB2 0.02 0.24 0.19 -0.04 2.09 2.49 2jujA9 GLU 10 HB3 0.01 -0.12 0.06 -0.04 1.99 1.90 2jujA9 GLU 10 HG2 0.01 0.15 0.23 -0.04 2.34 2.69 2jujA9 GLU 10 HG3 0.01 -0.06 0.12 -0.04 2.34 2.37 2jujA9 ILE 11 H 0.03 0.34 -0.11 -0.55 8.25 7.96 2jujA9 ILE 11 HA 0.02 0.00 0.43 -0.75 4.18 3.88 2jujA9 ILE 11 HB 0.08 0.24 0.19 -0.04 1.89 2.37 2jujA9 ILE 11 HG12 0.09 -0.01 -0.04 -0.04 1.49 1.48 2jujA9 ILE 11 HG13 0.04 -0.02 -0.02 -0.04 1.21 1.17 2jujA9 ILE 11 HG23 0.16 -0.02 -0.15 -0.04 0.93 0.88 2jujA9 ILE 11 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 2jujA9 GLU 12 H 0.04 0.61 -0.18 -0.55 8.60 8.52 2jujA9 GLU 12 HA -0.01 -0.02 0.31 -0.75 4.29 3.82 2jujA9 GLU 12 HB2 0.02 0.15 0.12 -0.04 2.09 2.35 2jujA9 GLU 12 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 2jujA9 GLU 12 HG2 0.06 0.29 -0.01 -0.04 2.34 2.64 2jujA9 GLU 12 HG3 0.05 -0.03 -0.06 -0.04 2.34 2.25 2jujA9 ASN 13 H 0.02 0.35 -0.65 -0.55 8.53 7.69 2jujA9 ASN 13 HA 0.01 0.04 0.48 -0.75 4.76 4.54 2jujA9 ASN 13 HB2 0.01 -0.02 0.14 -0.04 2.88 2.98 2jujA9 ASN 13 HB3 0.02 0.37 0.28 -0.04 2.79 3.41 2jujA9 ASN 13 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 2jujA9 ASN 13 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.66 2jujA9 LEU 14 H 0.02 0.39 0.01 -0.55 8.37 8.24 2jujA9 LEU 14 HA 0.11 0.15 0.62 -0.75 4.35 4.47 2jujA9 LEU 14 HB2 0.14 -0.02 0.09 -0.04 1.64 1.81 2jujA9 LEU 14 HB3 0.04 0.00 0.10 -0.04 1.64 1.73 2jujA9 LEU 14 HG -0.07 -0.05 -0.04 -0.04 1.64 1.44 2jujA9 LEU 14 HD13 0.00 0.03 0.10 -0.04 0.93 1.02 2jujA9 LEU 14 HD23 0.01 0.05 -0.20 -0.04 0.89 0.70 2jujA9 MET 15 H -0.00 0.56 -0.21 -0.55 8.47 8.27 2jujA9 MET 15 HA -0.08 0.07 0.43 -0.75 4.52 4.19 2jujA9 MET 15 HB2 -0.07 0.02 0.16 -0.04 2.15 2.21 2jujA9 MET 15 HB3 -0.14 0.01 -0.07 -0.04 2.03 1.79 2jujA9 MET 15 HG2 -0.29 -0.05 -0.11 -0.04 2.63 2.13 2jujA9 MET 15 HG3 -0.27 -0.06 -0.24 -0.04 2.56 1.95 2jujA9 MET 15 HE3 -0.24 0.08 0.04 -0.04 2.10 1.94 2jujA9 SER 16 H -0.01 0.46 -0.38 -0.55 8.46 7.99 2jujA9 SER 16 HA -0.03 0.02 0.36 -0.75 4.49 4.09 2jujA9 SER 16 HB2 -0.00 0.12 0.17 -0.04 3.95 4.19 2jujA9 SER 16 HB3 0.00 0.13 0.09 -0.04 3.93 4.11 2jujA9 GLN 17 H 0.01 0.15 -0.89 -0.55 8.47 7.20 2jujA9 GLN 17 HA -0.04 0.11 0.67 -0.75 4.36 4.34 2jujA9 GLN 17 HB2 0.07 0.16 0.15 -0.04 2.15 2.50 2jujA9 GLN 17 HB3 -0.07 -0.06 0.10 -0.04 2.02 1.95 2jujA9 GLN 17 HG2 0.03 -0.02 0.01 -0.04 2.40 2.37 2jujA9 GLN 17 HG3 0.05 0.20 0.11 -0.04 2.39 2.71 2jujA9 GLN 17 HE21 0.09 -0.04 -0.03 -0.04 6.97 6.95 2jujA9 GLN 17 HE22 0.06 0.01 -0.03 -0.04 7.69 7.69 2jujA9 GLY 18 H -0.06 0.31 -0.21 -0.55 8.43 7.92 2jujA9 GLY 18 HA2 -0.09 0.04 0.26 -0.51 4.01 3.71 2jujA9 GLY 18 HA3 -0.16 0.12 0.85 -0.51 4.01 4.31 2jujA9 TYR 19 H -0.07 0.18 0.04 -0.55 8.29 7.90 2jujA9 TYR 19 HA -0.02 0.07 0.19 -0.75 4.56 4.04 2jujA9 TYR 19 HB2 -0.05 0.06 -0.10 -0.04 3.06 2.94 2jujA9 TYR 19 HB3 -0.02 -0.08 -0.03 -0.04 2.98 2.80 2jujA9 TYR 19 HD2 -0.01 0.07 -0.00 -0.04 7.15 7.17 2jujA9 TYR 19 HE2 0.01 0.04 0.03 -0.04 6.85 6.88 2jujA9 SER 20 H 0.17 0.15 0.10 -0.55 8.46 8.34 2jujA9 SER 20 HA 0.01 0.23 0.62 -0.75 4.49 4.61 2jujA9 SER 20 HB2 0.07 -0.06 0.13 -0.04 3.95 4.06 2jujA9 SER 20 HB3 0.06 -0.07 0.05 -0.04 3.93 3.93 2jujA9 TYR 21 H 0.09 0.28 0.19 -0.55 8.29 8.30 2jujA9 TYR 21 HA 0.02 0.08 0.20 -0.75 4.56 4.11 2jujA9 TYR 21 HB2 0.02 0.03 0.16 -0.04 3.06 3.22 2jujA9 TYR 21 HB3 0.01 0.04 -0.07 -0.04 2.98 2.91 2jujA9 TYR 21 HD2 0.01 -0.04 0.03 -0.04 7.15 7.11 2jujA9 TYR 21 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 2jujA9 GLN 22 H 0.12 0.10 -0.25 -0.55 8.47 7.90 2jujA9 GLN 22 HA 0.05 0.12 0.41 -0.75 4.36 4.19 2jujA9 GLN 22 HB2 0.03 0.07 0.01 -0.04 2.15 2.22 2jujA9 GLN 22 HB3 0.05 0.05 0.09 -0.04 2.02 2.16 2jujA9 GLN 22 HG2 0.06 -0.06 0.02 -0.04 2.40 2.39 2jujA9 GLN 22 HG3 0.04 -0.07 0.04 -0.04 2.39 2.36 2jujA9 GLN 22 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 2jujA9 GLN 22 HE22 0.03 0.05 0.01 -0.04 7.69 7.74 2jujA9 ASP 23 H 0.05 0.16 -0.07 -0.55 8.40 7.99 2jujA9 ASP 23 HA -0.01 0.11 0.56 -0.75 4.63 4.53 2jujA9 ASP 23 HB2 0.03 0.06 0.08 -0.04 2.71 2.85 2jujA9 ASP 23 HB3 -0.01 0.03 0.08 -0.04 2.70 2.75 2jujA9 ILE 24 H 0.05 0.51 -0.19 -0.55 8.25 8.06 2jujA9 ILE 24 HA -0.02 0.07 0.46 -0.75 4.18 3.94 2jujA9 ILE 24 HB 0.13 0.00 0.03 -0.04 1.89 2.01 2jujA9 ILE 24 HG12 -0.01 -0.01 -0.16 -0.04 1.49 1.26 2jujA9 ILE 24 HG13 0.03 0.10 -0.25 -0.04 1.21 1.05 2jujA9 ILE 24 HG23 0.08 -0.00 -0.22 -0.04 0.93 0.75 2jujA9 ILE 24 HD13 -0.10 -0.02 -0.49 -0.04 0.88 0.24 2jujA9 GLN 25 H 0.08 0.65 -0.13 -0.55 8.47 8.52 2jujA9 GLN 25 HA 0.03 0.02 0.41 -0.75 4.36 4.06 2jujA9 GLN 25 HB2 0.04 0.11 0.17 -0.04 2.15 2.43 2jujA9 GLN 25 HB3 0.01 0.10 0.10 -0.04 2.02 2.20 2jujA9 GLN 25 HG2 0.00 -0.04 0.05 -0.04 2.40 2.37 2jujA9 GLN 25 HG3 -0.01 0.01 0.01 -0.04 2.39 2.35 2jujA9 GLN 25 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.90 2jujA9 GLN 25 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2jujA9 LYS 26 H -0.00 0.35 -0.27 -0.55 8.42 7.94 2jujA9 LYS 26 HA -0.04 0.02 0.42 -0.75 4.32 3.97 2jujA9 LYS 26 HB2 -0.04 -0.05 0.30 -0.04 1.87 2.03 2jujA9 LYS 26 HB3 -0.10 0.01 0.00 -0.04 1.79 1.67 2jujA9 LYS 26 HG2 -0.05 -0.02 0.05 -0.04 1.46 1.39 2jujA9 LYS 26 HG3 -0.02 0.08 0.08 -0.04 1.46 1.56 2jujA9 LYS 26 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 2jujA9 LYS 26 HD3 -0.02 -0.09 -0.13 -0.04 1.68 1.40 2jujA9 LYS 26 HE2 -0.12 0.02 -0.00 -0.04 2.99 2.85 2jujA9 LYS 26 HE3 -0.09 0.01 -0.01 -0.04 2.99 2.86 2jujA9 ALA 27 H -0.04 0.70 -0.19 -0.55 8.40 8.31 2jujA9 ALA 27 HA -0.08 0.02 0.42 -0.75 4.34 3.95 2jujA9 ALA 27 HB3 -0.06 0.04 0.19 -0.04 1.41 1.54 2jujA9 LEU 28 H -0.02 0.45 -0.37 -0.55 8.37 7.89 2jujA9 LEU 28 HA -0.01 -0.01 0.33 -0.75 4.35 3.90 2jujA9 LEU 28 HB2 -0.00 0.29 0.17 -0.04 1.64 2.05 2jujA9 LEU 28 HB3 -0.00 -0.09 0.01 -0.04 1.64 1.52 2jujA9 LEU 28 HG 0.00 0.21 0.04 -0.04 1.64 1.85 2jujA9 LEU 28 HD13 0.03 -0.04 -0.05 -0.04 0.93 0.83 2jujA9 LEU 28 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 2jujA9 VAL 29 H -0.03 0.47 -0.22 -0.55 8.24 7.91 2jujA9 VAL 29 HA -0.02 0.02 0.38 -0.75 4.13 3.76 2jujA9 VAL 29 HB -0.02 -0.03 0.09 -0.04 2.12 2.12 2jujA9 VAL 29 HG13 -0.02 0.07 0.05 -0.04 0.97 1.02 2jujA9 VAL 29 HG23 -0.04 0.13 0.03 -0.04 0.95 1.02 2jujA9 ILE 30 H -0.04 0.35 -0.26 -0.55 8.25 7.74 2jujA9 ILE 30 HA -0.03 0.14 0.73 -0.75 4.18 4.27 2jujA9 ILE 30 HB -0.06 -0.02 0.07 -0.04 1.89 1.84 2jujA9 ILE 30 HG12 -0.02 -0.02 0.07 -0.04 1.49 1.48 2jujA9 ILE 30 HG13 -0.03 -0.02 0.00 -0.04 1.21 1.12 2jujA9 ILE 30 HG23 -0.09 0.13 0.11 -0.04 0.93 1.05 2jujA9 ILE 30 HD13 -0.01 0.01 -0.25 -0.04 0.88 0.59 2jujA9 ALA 31 H -0.03 0.35 -0.22 -0.55 8.40 7.95 2jujA9 ALA 31 HA -0.01 0.13 0.45 -0.75 4.34 4.15 2jujA9 ALA 31 HB3 -0.01 -0.04 -0.05 -0.04 1.41 1.27 2jujA9 GLN 32 H -0.01 0.22 -0.77 -0.55 8.47 7.36 2jujA9 GLN 32 HA -0.01 0.07 0.27 -0.75 4.36 3.94 2jujA9 GLN 32 HB2 -0.00 -0.03 0.17 -0.04 2.15 2.24 2jujA9 GLN 32 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 2jujA9 GLN 32 HG2 -0.00 0.18 -0.04 -0.04 2.40 2.49 2jujA9 GLN 32 HG3 -0.00 -0.05 -0.02 -0.04 2.39 2.28 2jujA9 GLN 32 HE21 -0.00 -0.02 -0.10 -0.04 6.97 6.80 2jujA9 GLN 32 HE22 -0.00 0.03 -0.05 -0.04 7.69 7.62 2jujA9 ASN 33 H -0.01 0.77 -0.10 -0.55 8.53 8.65 2jujA9 ASN 33 HA -0.00 -0.04 0.22 -0.75 4.76 4.18 2jujA9 ASN 33 HB2 0.00 -0.07 0.13 -0.04 2.88 2.90 2jujA9 ASN 33 HB3 -0.00 -0.01 -0.03 -0.04 2.79 2.70 2jujA9 ASN 33 HD21 0.00 -0.10 0.14 -0.04 7.03 7.03 2jujA9 ASN 33 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 2jujA9 ASN 34 H -0.01 0.50 -0.47 -0.55 8.53 8.01 2jujA9 ASN 34 HA -0.00 0.09 0.73 -0.75 4.76 4.82 2jujA9 ASN 34 HB2 -0.01 0.01 0.14 -0.04 2.88 2.98 2jujA9 ASN 34 HB3 -0.00 -0.33 0.03 -0.04 2.79 2.45 2jujA9 ASN 34 HD21 -0.00 -0.17 0.05 -0.04 7.03 6.87 2jujA9 ASN 34 HD22 -0.00 0.05 0.02 -0.04 7.74 7.77 2jujA9 ILE 35 H 0.00 0.20 0.17 -0.55 8.25 8.07 2jujA9 ILE 35 HA -0.00 0.14 0.49 -0.75 4.18 4.05 2jujA9 ILE 35 HB 0.00 0.06 0.13 -0.04 1.89 2.05 2jujA9 ILE 35 HG12 0.01 0.05 0.01 -0.04 1.49 1.52 2jujA9 ILE 35 HG13 0.00 0.00 -0.29 -0.04 1.21 0.88 2jujA9 ILE 35 HG23 0.00 -0.08 0.16 -0.04 0.93 0.97 2jujA9 ILE 35 HD13 0.01 -0.04 -0.01 -0.04 0.88 0.80 2jujA9 GLU 36 H -0.00 0.12 0.04 -0.55 8.60 8.21 2jujA9 GLU 36 HA -0.00 0.13 0.30 -0.75 4.29 3.96 2jujA9 GLU 36 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.13 2jujA9 GLU 36 HB3 0.00 0.08 0.01 -0.04 1.99 2.05 2jujA9 GLU 36 HG2 0.00 0.03 0.02 -0.04 2.34 2.36 2jujA9 GLU 36 HG3 0.00 -0.05 0.10 -0.04 2.34 2.35 2jujA9 MET 37 H -0.01 0.07 -0.20 -0.55 8.47 7.79 2jujA9 MET 37 HA -0.00 0.10 0.28 -0.75 4.52 4.15 2jujA9 MET 37 HB2 -0.00 0.00 0.08 -0.04 2.15 2.19 2jujA9 MET 37 HB3 -0.01 0.06 0.07 -0.04 2.03 2.11 2jujA9 MET 37 HG2 -0.00 0.09 -0.02 -0.04 2.63 2.66 2jujA9 MET 37 HG3 -0.00 0.01 -0.11 -0.04 2.56 2.41 2jujA9 MET 37 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 2jujA9 ALA 38 H -0.02 0.21 -0.58 -0.55 8.40 7.47 2jujA9 ALA 38 HA -0.04 0.08 0.40 -0.75 4.34 4.02 2jujA9 ALA 38 HB3 -0.03 0.10 -0.01 -0.04 1.41 1.43 2jujA9 LYS 39 H -0.04 0.62 -0.01 -0.55 8.42 8.43 2jujA9 LYS 39 HA -0.18 0.01 0.41 -0.75 4.32 3.81 2jujA9 LYS 39 HB2 -0.04 -0.01 0.07 -0.04 1.87 1.85 2jujA9 LYS 39 HB3 -0.03 -0.00 0.12 -0.04 1.79 1.83 2jujA9 LYS 39 HG2 -0.02 0.12 0.17 -0.04 1.46 1.69 2jujA9 LYS 39 HG3 -0.02 0.11 -0.05 -0.04 1.46 1.45 2jujA9 LYS 39 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 2jujA9 LYS 39 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 2jujA9 LYS 39 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 2jujA9 LYS 39 HE3 0.00 -0.11 -0.17 -0.04 2.99 2.68 2jujA9 ASN 40 H -0.04 0.40 -0.46 -0.55 8.53 7.88 2jujA9 ASN 40 HA -0.03 0.07 0.51 -0.75 4.76 4.56 2jujA9 ASN 40 HB2 -0.01 0.06 0.10 -0.04 2.88 2.99 2jujA9 ASN 40 HB3 0.00 -0.02 -0.05 -0.04 2.79 2.68 2jujA9 ASN 40 HD21 0.00 -0.05 -0.18 -0.04 7.03 6.76 2jujA9 ASN 40 HD22 0.00 -0.06 -0.08 -0.04 7.74 7.56 2jujA9 ILE 41 H -0.03 0.46 -0.14 -0.55 8.25 7.99 2jujA9 ILE 41 HA 0.12 0.04 0.43 -0.75 4.18 4.02 2jujA9 ILE 41 HB -0.03 0.08 0.26 -0.04 1.89 2.16 2jujA9 ILE 41 HG12 0.02 0.22 0.12 -0.04 1.49 1.80 2jujA9 ILE 41 HG13 -0.01 -0.04 0.03 -0.04 1.21 1.15 2jujA9 ILE 41 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2jujA9 ILE 41 HD13 0.14 -0.01 -0.01 -0.04 0.88 0.96 2jujA9 LEU 42 H -0.13 0.50 -0.16 -0.55 8.37 8.03 2jujA9 LEU 42 HA -0.04 -0.14 0.61 -0.75 4.35 4.01 2jujA9 LEU 42 HB2 -0.77 0.08 0.14 -0.04 1.64 1.05 2jujA9 LEU 42 HB3 -0.81 0.18 0.09 -0.04 1.64 1.06 2jujA9 LEU 42 HG -0.29 -0.01 -0.03 -0.04 1.64 1.27 2jujA9 LEU 42 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 2jujA9 LEU 42 HD23 -0.08 -0.02 -0.11 -0.04 0.89 0.64 2jujA9 ARG 43 H -0.19 0.34 -0.27 -0.55 8.46 7.79 2jujA9 ARG 43 HA 0.11 -0.02 0.23 -0.75 4.34 3.90 2jujA9 ARG 43 HB2 0.02 0.01 0.15 -0.04 1.90 2.03 2jujA9 ARG 43 HB3 -0.01 0.14 0.20 -0.04 1.80 2.08 2jujA9 ARG 43 HG2 0.07 -0.02 0.05 -0.04 1.67 1.72 2jujA9 ARG 43 HG3 0.05 -0.07 0.01 -0.04 1.67 1.62 2jujA9 ARG 43 HD2 0.01 0.11 -0.58 -0.04 3.22 2.72 2jujA9 ARG 43 HD3 0.02 -0.06 -0.09 -0.04 3.22 3.05 2jujA9 GLU 44 H 0.03 0.33 -0.48 -0.55 8.60 7.93 2jujA9 GLU 44 HA -0.04 0.05 0.55 -0.75 4.29 4.10 2jujA9 GLU 44 HB2 0.11 0.01 0.11 -0.04 2.09 2.28 2jujA9 GLU 44 HB3 -0.09 -0.07 0.03 -0.04 1.99 1.81 2jujA9 GLU 44 HG2 -0.02 -0.03 -0.04 -0.04 2.34 2.21 2jujA9 GLU 44 HG3 0.02 0.23 -0.04 -0.04 2.34 2.51 2jujA9 PHE 45 H 0.15 0.37 -0.25 -0.55 8.34 8.06 2jujA9 PHE 45 HA 0.00 0.13 0.88 -0.75 4.62 4.88 2jujA9 PHE 45 HB2 -0.02 0.29 0.20 -0.04 3.15 3.58 2jujA9 PHE 45 HB3 -0.01 -0.10 0.08 -0.04 3.06 2.99 2jujA9 PHE 45 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.23 2jujA9 PHE 45 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.28 2jujA9 PHE 45 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.23 2jujA9 VAL 46 H 0.18 0.08 0.26 -0.55 8.24 8.21 2jujA9 VAL 46 HA 0.12 0.08 0.72 -0.75 4.13 4.30 2jujA9 VAL 46 HB 0.09 -0.01 0.07 -0.04 2.12 2.23 2jujA9 VAL 46 HG13 0.05 -0.04 0.14 -0.04 0.97 1.07 2jujA9 VAL 46 HG23 0.13 -0.02 -0.11 -0.04 0.95 0.90 2jujA9 SER 47 H 0.11 0.13 0.18 -0.55 8.46 8.33 2jujA9 SER 47 HA 0.44 0.19 0.74 -0.75 4.49 5.11 2jujA9 SER 47 HB2 0.06 -0.05 0.11 -0.04 3.95 4.04 2jujA9 SER 47 HB3 0.14 0.14 -0.08 -0.04 3.93 4.08 2jujA9 ILE 48 H -0.04 0.20 0.15 -0.55 8.25 8.01 2jujA9 ILE 48 HA -0.06 0.18 0.79 -0.75 4.18 4.34 2jujA9 ILE 48 HB -0.17 -0.04 -0.09 -0.04 1.89 1.55 2jujA9 ILE 48 HG12 -0.77 -0.06 -0.12 -0.04 1.49 0.50 2jujA9 ILE 48 HG13 -0.30 0.00 0.08 -0.04 1.21 0.95 2jujA9 ILE 48 HG23 -0.20 -0.01 -0.23 -0.04 0.93 0.45 2jujA9 ILE 48 HD13 -0.73 -0.00 -0.17 -0.04 0.88 -0.06 2jujA9 SER 49 H -0.05 0.18 0.07 -0.55 8.46 8.11 2jujA9 SER 49 HA -0.06 0.20 0.76 -0.75 4.49 4.64 2jujA9 SER 49 HB2 -0.03 0.00 0.08 -0.04 3.95 3.95 2jujA9 SER 49 HB3 -0.03 -0.01 0.17 -0.04 3.93 4.02 2jujA9 SER 50 H -0.06 0.29 -0.62 -0.55 8.46 7.53 2jujA9 SER 50 HA -0.02 0.14 0.40 -0.75 4.49 4.26 2jujA9 SER 50 HB2 -0.03 0.01 0.07 -0.04 3.95 3.96 2jujA9 SER 50 HB3 -0.09 0.07 0.05 -0.04 3.93 3.93 2jujA9 PRO 51 HA 0.24 0.11 0.38 -0.51 4.44 4.65 2jujA9 PRO 51 HB2 -0.01 0.01 0.10 -0.04 2.28 2.34 2jujA9 PRO 51 HB3 0.01 0.01 0.17 -0.04 2.02 2.17 2jujA9 PRO 51 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 2jujA9 PRO 51 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 2jujA9 PRO 51 HD2 -0.00 0.11 0.15 -0.04 3.68 3.90 2jujA9 PRO 51 HD3 -0.00 0.15 0.25 -0.04 3.65 4.01 2jujA9 ALA 52 H 0.08 0.07 -1.11 -0.55 8.40 6.89 2jujA9 ALA 52 HA 0.01 0.09 0.56 -0.75 4.34 4.24 2jujA9 ALA 52 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 2jujA9 HIS 53 H -0.09 0.63 0.03 -0.55 8.41 8.43 2jujA9 HIS 53 HA -0.01 0.09 0.50 -0.75 4.63 4.46 2jujA9 HIS 53 HB2 -0.01 -0.04 -0.01 -0.04 3.26 3.17 2jujA9 HIS 53 HB3 -0.01 0.16 -0.22 -0.04 3.20 3.08 2jujA9 HIS 53 HD2 -0.01 0.04 -0.33 -0.04 6.97 6.63 2jujA9 HIS 53 HE1 -0.01 -0.00 -0.07 -0.04 7.75 7.62 2jujA9 VAL 54 H 0.07 0.18 0.05 -0.55 8.24 7.99 2jujA9 VAL 54 HA -0.07 0.07 0.53 -0.75 4.13 3.90 2jujA9 VAL 54 HB -0.01 0.08 0.06 -0.04 2.12 2.21 2jujA9 VAL 54 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.90 2jujA9 VAL 54 HG23 0.03 0.00 0.12 -0.04 0.95 1.07 2jujA9 ALA 55 H -0.26 0.40 0.15 -0.55 8.40 8.14 2jujA9 ALA 55 HA 0.02 0.14 0.62 -0.75 4.34 4.37 2jujA9 ALA 55 HB3 -0.16 -0.02 0.08 -0.04 1.41 1.27 2jujA9 THR 56 H -0.09 0.08 0.05 -0.55 8.28 7.77 2jujA9 THR 56 HA -0.02 0.27 0.68 -0.75 4.39 4.57 2jujA9 THR 56 HB -0.02 0.02 0.07 -0.04 4.32 4.35 2jujA9 THR 56 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11