============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 12 1.000 5.053 0.627 -5.286 -99.200 -91.000 PHE 22 1.000 -7.819 -0.367 -4.820 -99.200 -91.000 PHE 26 1.000 -14.324 0.733 5.996 -99.200 -91.000 TYR 34 0.840 -6.046 -4.829 3.545 -99.200 -91.000 TYR 36 0.840 -3.167 -1.947 -7.691 -99.200 -91.000 TRP 47 1.040 1.655 -5.970 1.115 -99.200 -91.000 TRP6 47 1.020 -0.275 -6.285 2.515 -99.200 -91.000 TYR 56 0.840 -14.777 7.509 4.830 -99.200 -91.000 PHE 62 1.000 3.984 -2.887 -1.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA8 MET 1 HA 0.02 -0.11 0.25 -0.75 4.52 3.92 2jzpA8 MET 1 HB2 0.02 -0.04 -0.01 -0.04 2.15 2.08 2jzpA8 MET 1 HB3 0.01 -0.00 0.06 -0.04 2.03 2.06 2jzpA8 MET 1 HG2 0.01 -0.01 -0.03 -0.04 2.63 2.56 2jzpA8 MET 1 HG3 0.01 -0.00 -0.01 -0.04 2.56 2.52 2jzpA8 MET 1 HE3 0.01 0.00 0.03 -0.04 2.10 2.09 2jzpA8 GLU 2 H 0.03 0.23 0.20 -0.55 8.60 8.51 2jzpA8 GLU 2 HA 0.03 0.12 0.68 -0.75 4.29 4.36 2jzpA8 GLU 2 HB2 0.03 0.05 0.08 -0.04 2.09 2.21 2jzpA8 GLU 2 HB3 0.02 0.14 -0.17 -0.04 1.99 1.94 2jzpA8 GLU 2 HG2 0.04 -0.08 0.07 -0.04 2.34 2.33 2jzpA8 GLU 2 HG3 0.06 -0.06 -0.15 -0.04 2.34 2.15 2jzpA8 GLU 3 H 0.04 0.23 0.18 -0.55 8.60 8.49 2jzpA8 GLU 3 HA 0.07 0.09 0.79 -0.75 4.29 4.48 2jzpA8 GLU 3 HB2 0.03 0.03 -0.03 -0.04 2.09 2.08 2jzpA8 GLU 3 HB3 0.04 0.02 0.03 -0.04 1.99 2.04 2jzpA8 GLU 3 HG2 0.02 0.04 -0.10 -0.04 2.34 2.26 2jzpA8 GLU 3 HG3 0.03 -0.01 -0.31 -0.04 2.34 2.01 2jzpA8 VAL 4 H 0.08 0.72 0.40 -0.55 8.24 8.89 2jzpA8 VAL 4 HA 0.05 0.13 0.63 -0.75 4.13 4.20 2jzpA8 VAL 4 HB 0.28 0.01 0.03 -0.04 2.12 2.40 2jzpA8 VAL 4 HG13 0.28 -0.00 -0.22 -0.04 0.97 0.99 2jzpA8 VAL 4 HG23 0.24 -0.02 -0.29 -0.04 0.95 0.84 2jzpA8 THR 5 H 0.05 0.26 0.10 -0.55 8.28 8.14 2jzpA8 THR 5 HA 0.04 0.27 0.96 -0.75 4.39 4.91 2jzpA8 THR 5 HB -0.02 -0.00 0.13 -0.04 4.32 4.39 2jzpA8 THR 5 HG23 -0.03 0.00 -0.19 -0.04 1.22 0.96 2jzpA8 ILE 6 H 0.07 0.62 0.24 -0.55 8.25 8.63 2jzpA8 ILE 6 HA 0.10 0.30 0.96 -0.75 4.18 4.80 2jzpA8 ILE 6 HB 0.01 -0.06 0.01 -0.04 1.89 1.80 2jzpA8 ILE 6 HG12 0.11 0.06 -0.10 -0.04 1.49 1.51 2jzpA8 ILE 6 HG13 0.04 -0.12 -0.21 -0.04 1.21 0.88 2jzpA8 ILE 6 HG23 -0.06 0.01 -0.27 -0.04 0.93 0.57 2jzpA8 ILE 6 HD13 -0.43 -0.02 -0.14 -0.04 0.88 0.26 2jzpA8 LYS 7 H 0.05 0.72 0.39 -0.55 8.42 9.03 2jzpA8 LYS 7 HA -0.04 0.19 1.00 -0.75 4.32 4.72 2jzpA8 LYS 7 HB2 -0.00 0.01 0.13 -0.04 1.87 1.97 2jzpA8 LYS 7 HB3 0.01 -0.07 0.19 -0.04 1.79 1.87 2jzpA8 LYS 7 HG2 -0.04 0.01 0.02 -0.04 1.46 1.41 2jzpA8 LYS 7 HG3 -0.06 0.04 0.08 -0.04 1.46 1.48 2jzpA8 LYS 7 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.57 2jzpA8 LYS 7 HD3 -0.03 -0.01 -0.04 -0.04 1.68 1.56 2jzpA8 LYS 7 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2jzpA8 LYS 7 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2jzpA8 ALA 8 H -0.05 0.69 0.22 -0.55 8.40 8.72 2jzpA8 ALA 8 HA -0.01 0.23 1.06 -0.75 4.34 4.86 2jzpA8 ALA 8 HB3 0.10 -0.01 -0.06 -0.04 1.41 1.39 2jzpA8 ASN 9 H -0.02 0.77 0.38 -0.55 8.53 9.11 2jzpA8 ASN 9 HA -0.04 0.08 0.81 -0.75 4.76 4.85 2jzpA8 ASN 9 HB2 -0.02 -0.05 0.28 -0.04 2.88 3.05 2jzpA8 ASN 9 HB3 -0.04 0.05 0.00 -0.04 2.79 2.76 2jzpA8 ASN 9 HD21 -0.01 0.04 -0.08 -0.04 7.03 6.94 2jzpA8 ASN 9 HD22 -0.00 -0.03 -0.07 -0.04 7.74 7.60 2jzpA8 LEU 10 H -0.10 0.70 0.47 -0.55 8.37 8.90 2jzpA8 LEU 10 HA -0.11 0.30 0.95 -0.75 4.35 4.73 2jzpA8 LEU 10 HB2 -0.23 -0.04 0.14 -0.04 1.64 1.48 2jzpA8 LEU 10 HB3 -0.67 -0.00 -0.06 -0.04 1.64 0.87 2jzpA8 LEU 10 HG 0.01 -0.03 -0.30 -0.04 1.64 1.28 2jzpA8 LEU 10 HD13 0.22 -0.02 -0.19 -0.04 0.93 0.90 2jzpA8 LEU 10 HD23 0.24 0.01 -0.11 -0.04 0.89 0.99 2jzpA8 ILE 11 H -0.20 0.52 0.30 -0.55 8.25 8.32 2jzpA8 ILE 11 HA -0.26 0.18 0.91 -0.75 4.18 4.26 2jzpA8 ILE 11 HB -0.00 -0.08 0.17 -0.04 1.89 1.94 2jzpA8 ILE 11 HG12 -0.06 0.04 -0.11 -0.04 1.49 1.32 2jzpA8 ILE 11 HG13 -0.07 -0.06 -0.59 -0.04 1.21 0.45 2jzpA8 ILE 11 HG23 0.00 0.03 -0.04 -0.04 0.93 0.88 2jzpA8 ILE 11 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.68 2jzpA8 PHE 12 H -0.09 0.68 0.24 -0.55 8.34 8.61 2jzpA8 PHE 12 HA -0.03 0.20 0.90 -0.75 4.62 4.94 2jzpA8 PHE 12 HB2 -0.06 -0.05 0.03 -0.04 3.15 3.03 2jzpA8 PHE 12 HB3 -0.12 -0.01 0.11 -0.04 3.06 3.00 2jzpA8 PHE 12 HD2 -0.53 0.02 -0.21 -0.04 7.28 6.53 2jzpA8 PHE 12 HE2 -0.50 0.02 -0.20 -0.04 7.38 6.66 2jzpA8 PHE 12 HZ -0.08 0.00 -0.15 -0.04 7.32 7.05 2jzpA8 ALA 13 H 0.22 0.28 0.16 -0.55 8.40 8.50 2jzpA8 ALA 13 HA 0.11 0.15 0.45 -0.75 4.34 4.30 2jzpA8 ALA 13 HB3 0.12 0.05 -0.01 -0.04 1.41 1.53 2jzpA8 ASN 14 H 0.13 0.01 -0.62 -0.55 8.53 7.50 2jzpA8 ASN 14 HA 0.04 0.19 0.69 -0.75 4.76 4.93 2jzpA8 ASN 14 HB2 0.01 0.05 0.04 -0.04 2.88 2.94 2jzpA8 ASN 14 HB3 0.04 -0.07 0.01 -0.04 2.79 2.73 2jzpA8 ASN 14 HD21 -0.02 -0.02 0.00 -0.04 7.03 6.95 2jzpA8 ASN 14 HD22 -0.01 0.01 0.03 -0.04 7.74 7.74 2jzpA8 GLY 15 H 0.09 0.33 -0.28 -0.55 8.43 8.03 2jzpA8 GLY 15 HA2 0.05 0.05 0.31 -0.51 4.01 3.91 2jzpA8 GLY 15 HA3 0.04 0.08 0.39 -0.51 4.01 4.01 2jzpA8 SER 16 H 0.11 -0.04 -0.69 -0.55 8.46 7.29 2jzpA8 SER 16 HA 0.07 0.10 0.50 -0.75 4.49 4.41 2jzpA8 SER 16 HB2 0.26 -0.09 -0.06 -0.04 3.95 4.02 2jzpA8 SER 16 HB3 0.14 0.05 0.04 -0.04 3.93 4.12 2jzpA8 THR 17 H 0.07 0.24 0.25 -0.55 8.28 8.29 2jzpA8 THR 17 HA -0.14 0.22 0.88 -0.75 4.39 4.60 2jzpA8 THR 17 HB -0.04 0.01 0.07 -0.04 4.32 4.33 2jzpA8 THR 17 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 2jzpA8 GLN 18 H -0.12 0.66 0.34 -0.55 8.47 8.80 2jzpA8 GLN 18 HA 0.03 0.10 0.70 -0.75 4.36 4.43 2jzpA8 GLN 18 HB2 0.22 0.06 -0.26 -0.04 2.15 2.12 2jzpA8 GLN 18 HB3 0.15 -0.03 -0.06 -0.04 2.02 2.04 2jzpA8 GLN 18 HG2 0.08 0.03 -0.18 -0.04 2.40 2.28 2jzpA8 GLN 18 HG3 0.07 0.01 0.07 -0.04 2.39 2.50 2jzpA8 GLN 18 HE21 0.35 -0.01 -0.14 -0.04 6.97 7.13 2jzpA8 GLN 18 HE22 0.28 0.00 -0.10 -0.04 7.69 7.84 2jzpA8 THR 19 H -0.02 0.21 0.20 -0.55 8.28 8.12 2jzpA8 THR 19 HA -0.06 0.29 1.18 -0.75 4.39 5.04 2jzpA8 THR 19 HB -0.05 -0.01 0.07 -0.04 4.32 4.29 2jzpA8 THR 19 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.12 2jzpA8 ALA 20 H -0.11 0.73 0.38 -0.55 8.40 8.85 2jzpA8 ALA 20 HA -0.31 0.16 0.85 -0.75 4.34 4.29 2jzpA8 ALA 20 HB3 -0.54 0.00 0.01 -0.04 1.41 0.84 2jzpA8 GLU 21 H -0.65 0.27 0.17 -0.55 8.60 7.84 2jzpA8 GLU 21 HA -0.22 0.25 0.85 -0.75 4.29 4.42 2jzpA8 GLU 21 HB2 -0.22 -0.02 0.05 -0.04 2.09 1.86 2jzpA8 GLU 21 HB3 -0.15 -0.00 -0.09 -0.04 1.99 1.71 2jzpA8 GLU 21 HG2 -0.09 0.03 -0.02 -0.04 2.34 2.22 2jzpA8 GLU 21 HG3 -0.14 0.05 -0.41 -0.04 2.34 1.80 2jzpA8 PHE 22 H -0.02 0.73 0.27 -0.55 8.34 8.76 2jzpA8 PHE 22 HA -0.07 0.13 0.90 -0.75 4.62 4.82 2jzpA8 PHE 22 HB2 -0.12 0.00 0.11 -0.04 3.15 3.11 2jzpA8 PHE 22 HB3 -0.09 -0.01 0.02 -0.04 3.06 2.95 2jzpA8 PHE 22 HD2 -0.12 0.06 -0.09 -0.04 7.28 7.08 2jzpA8 PHE 22 HE2 -0.18 0.01 -0.11 -0.04 7.38 7.06 2jzpA8 PHE 22 HZ -0.67 0.01 -0.08 -0.04 7.32 6.54 2jzpA8 GLN 23 H 0.06 0.22 0.21 -0.55 8.47 8.40 2jzpA8 GLN 23 HA 0.04 0.32 1.07 -0.75 4.36 5.02 2jzpA8 GLN 23 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 2jzpA8 GLN 23 HB3 0.01 0.02 0.05 -0.04 2.02 2.07 2jzpA8 GLN 23 HG2 -0.01 0.03 -0.05 -0.04 2.40 2.34 2jzpA8 GLN 23 HG3 -0.03 -0.06 -0.19 -0.04 2.39 2.07 2jzpA8 GLN 23 HE21 -0.03 -0.00 -0.06 -0.04 6.97 6.84 2jzpA8 GLN 23 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.59 2jzpA8 GLY 24 H 0.04 0.62 0.40 -0.55 8.43 8.94 2jzpA8 GLY 24 HA2 0.03 0.05 0.34 -0.51 4.01 3.92 2jzpA8 GLY 24 HA3 0.03 0.07 0.58 -0.51 4.01 4.18 2jzpA8 THR 25 H 0.03 0.12 0.19 -0.55 8.28 8.07 2jzpA8 THR 25 HA 0.08 0.29 0.84 -0.75 4.39 4.85 2jzpA8 THR 25 HB 0.08 0.02 0.23 -0.04 4.32 4.60 2jzpA8 THR 25 HG23 0.04 0.08 0.10 -0.04 1.22 1.40 2jzpA8 PHE 26 H 0.22 0.27 0.15 -0.55 8.34 8.43 2jzpA8 PHE 26 HA 0.02 0.12 0.30 -0.75 4.62 4.31 2jzpA8 PHE 26 HB2 0.03 0.07 0.07 -0.04 3.15 3.28 2jzpA8 PHE 26 HB3 0.00 -0.03 0.12 -0.04 3.06 3.11 2jzpA8 PHE 26 HD2 -0.01 -0.03 -0.13 -0.04 7.28 7.06 2jzpA8 PHE 26 HE2 -0.13 -0.04 -0.14 -0.04 7.38 7.04 2jzpA8 PHE 26 HZ -0.09 0.06 0.09 -0.04 7.32 7.33 2jzpA8 GLU 27 H 0.17 0.11 -0.10 -0.55 8.60 8.24 2jzpA8 GLU 27 HA -0.05 0.12 0.33 -0.75 4.29 3.94 2jzpA8 GLU 27 HB2 0.07 -0.03 0.04 -0.04 2.09 2.13 2jzpA8 GLU 27 HB3 0.04 0.07 0.02 -0.04 1.99 2.08 2jzpA8 GLU 27 HG2 0.12 0.07 0.01 -0.04 2.34 2.49 2jzpA8 GLU 27 HG3 0.27 -0.05 -0.02 -0.04 2.34 2.50 2jzpA8 GLN 28 H -0.01 0.05 -0.56 -0.55 8.47 7.40 2jzpA8 GLN 28 HA -0.04 0.15 0.58 -0.75 4.36 4.29 2jzpA8 GLN 28 HB2 0.00 -0.00 0.07 -0.04 2.15 2.18 2jzpA8 GLN 28 HB3 -0.01 -0.07 0.13 -0.04 2.02 2.04 2jzpA8 GLN 28 HG2 0.01 0.02 0.03 -0.04 2.40 2.41 2jzpA8 GLN 28 HG3 -0.02 0.03 -0.18 -0.04 2.39 2.18 2jzpA8 GLN 28 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 2jzpA8 GLN 28 HE22 0.01 0.04 -0.00 -0.04 7.69 7.69 2jzpA8 ALA 29 H -0.07 0.61 -0.10 -0.55 8.40 8.30 2jzpA8 ALA 29 HA -0.10 0.01 0.19 -0.75 4.34 3.69 2jzpA8 ALA 29 HB3 -0.03 0.03 -0.14 -0.04 1.41 1.22 2jzpA8 THR 30 H -0.33 0.46 -0.36 -0.55 8.28 7.50 2jzpA8 THR 30 HA -0.52 0.06 0.35 -0.75 4.39 3.53 2jzpA8 THR 30 HB -0.34 0.02 0.05 -0.04 4.32 4.01 2jzpA8 THR 30 HG23 -0.27 -0.01 -0.09 -0.04 1.22 0.81 2jzpA8 SER 31 H -0.23 0.31 -0.30 -0.55 8.46 7.70 2jzpA8 SER 31 HA -0.04 0.02 0.36 -0.75 4.49 4.07 2jzpA8 SER 31 HB2 -0.04 0.17 0.20 -0.04 3.95 4.24 2jzpA8 SER 31 HB3 -0.08 0.08 0.14 -0.04 3.93 4.03 2jzpA8 GLU 32 H -0.30 0.55 -0.24 -0.55 8.60 8.06 2jzpA8 GLU 32 HA -0.23 0.00 0.36 -0.75 4.29 3.66 2jzpA8 GLU 32 HB2 -0.43 0.10 0.07 -0.04 2.09 1.79 2jzpA8 GLU 32 HB3 -0.75 -0.02 -0.06 -0.04 1.99 1.12 2jzpA8 GLU 32 HG2 -0.07 -0.03 -0.00 -0.04 2.34 2.20 2jzpA8 GLU 32 HG3 -0.08 0.03 -0.11 -0.04 2.34 2.14 2jzpA8 ALA 33 H -0.76 0.47 -0.34 -0.55 8.40 7.22 2jzpA8 ALA 33 HA -0.90 0.02 0.38 -0.75 4.34 3.08 2jzpA8 ALA 33 HB3 -0.52 0.05 0.03 -0.04 1.41 0.93 2jzpA8 TYR 34 H -0.57 0.39 -0.22 -0.55 8.29 7.34 2jzpA8 TYR 34 HA -0.45 0.04 0.32 -0.75 4.56 3.71 2jzpA8 TYR 34 HB2 -0.02 0.13 0.08 -0.04 3.06 3.21 2jzpA8 TYR 34 HB3 0.17 -0.03 0.02 -0.04 2.98 3.10 2jzpA8 TYR 34 HD2 -0.22 -0.03 -0.10 -0.04 7.15 6.77 2jzpA8 TYR 34 HE2 -0.07 -0.04 -0.12 -0.04 6.85 6.58 2jzpA8 ALA 35 H -0.07 0.43 -0.26 -0.55 8.40 7.95 2jzpA8 ALA 35 HA 0.10 0.03 0.43 -0.75 4.34 4.15 2jzpA8 ALA 35 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 2jzpA8 TYR 36 H 0.05 0.62 -0.08 -0.55 8.29 8.33 2jzpA8 TYR 36 HA 0.08 0.01 0.33 -0.75 4.56 4.23 2jzpA8 TYR 36 HB2 0.10 0.08 0.12 -0.04 3.06 3.33 2jzpA8 TYR 36 HB3 0.07 0.11 0.09 -0.04 2.98 3.21 2jzpA8 TYR 36 HD2 0.21 0.01 -0.13 -0.04 7.15 7.20 2jzpA8 TYR 36 HE2 0.11 -0.00 -0.07 -0.04 6.85 6.84 2jzpA8 ALA 37 H 0.06 0.49 -0.27 -0.55 8.40 8.13 2jzpA8 ALA 37 HA 0.31 0.02 0.27 -0.75 4.34 4.19 2jzpA8 ALA 37 HB3 -0.81 0.03 -0.01 -0.04 1.41 0.58 2jzpA8 ASP 38 H 0.20 0.45 -0.38 -0.55 8.40 8.12 2jzpA8 ASP 38 HA 0.48 0.02 0.51 -0.75 4.63 4.89 2jzpA8 ASP 38 HB2 0.33 0.05 0.14 -0.04 2.71 3.19 2jzpA8 ASP 38 HB3 0.17 0.12 0.17 -0.04 2.70 3.12 2jzpA8 THR 39 H 0.10 0.51 -0.14 -0.55 8.28 8.21 2jzpA8 THR 39 HA 0.05 0.01 0.28 -0.75 4.39 3.97 2jzpA8 THR 39 HB -0.01 0.13 0.15 -0.04 4.32 4.55 2jzpA8 THR 39 HG23 -0.21 0.02 -0.03 -0.04 1.22 0.97 2jzpA8 LEU 40 H 0.18 0.27 -0.84 -0.55 8.37 7.44 2jzpA8 LEU 40 HA 0.01 0.06 0.74 -0.75 4.35 4.41 2jzpA8 LEU 40 HB2 0.28 0.16 -0.00 -0.04 1.64 2.04 2jzpA8 LEU 40 HB3 -0.06 -0.08 0.01 -0.04 1.64 1.46 2jzpA8 LEU 40 HG -0.15 0.02 -0.30 -0.04 1.64 1.17 2jzpA8 LEU 40 HD13 0.08 -0.00 -0.14 -0.04 0.93 0.83 2jzpA8 LEU 40 HD23 -0.21 -0.02 -0.03 -0.04 0.89 0.59 2jzpA8 LYS 41 H 0.32 0.37 -0.06 -0.55 8.42 8.50 2jzpA8 LYS 41 HA 0.56 0.26 0.35 -0.75 4.32 4.74 2jzpA8 LYS 41 HB2 0.49 0.07 0.24 -0.04 1.87 2.63 2jzpA8 LYS 41 HB3 0.19 -0.02 0.08 -0.04 1.79 1.99 2jzpA8 LYS 41 HG2 0.05 -0.09 -0.11 -0.04 1.46 1.26 2jzpA8 LYS 41 HG3 0.16 0.12 0.09 -0.04 1.46 1.79 2jzpA8 LYS 41 HD2 -0.61 -0.10 0.05 -0.04 1.69 0.99 2jzpA8 LYS 41 HD3 -0.06 0.00 0.01 -0.04 1.68 1.59 2jzpA8 LYS 41 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 2jzpA8 LYS 41 HE3 -0.10 -0.03 -0.04 -0.04 2.99 2.78 2jzpA8 GLN 42 H 0.12 0.15 -0.37 -0.55 8.47 7.82 2jzpA8 GLN 42 HA 0.06 0.11 0.51 -0.75 4.36 4.28 2jzpA8 GLN 42 HB2 0.04 0.03 0.05 -0.04 2.15 2.23 2jzpA8 GLN 42 HB3 0.03 -0.04 0.08 -0.04 2.02 2.05 2jzpA8 GLN 42 HG2 0.02 0.02 -0.07 -0.04 2.40 2.32 2jzpA8 GLN 42 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.35 2jzpA8 GLN 42 HE21 0.01 0.03 -0.28 -0.04 6.97 6.68 2jzpA8 GLN 42 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 2jzpA8 ASP 43 H 0.03 0.11 -0.04 -0.55 8.40 7.96 2jzpA8 ASP 43 HA 0.00 0.08 0.44 -0.75 4.63 4.40 2jzpA8 ASP 43 HB2 -0.03 -0.03 0.10 -0.04 2.71 2.71 2jzpA8 ASP 43 HB3 -0.07 0.05 0.08 -0.04 2.70 2.72 2jzpA8 ASN 44 H 0.08 0.46 -0.16 -0.55 8.53 8.37 2jzpA8 ASN 44 HA -0.01 0.08 0.80 -0.75 4.76 4.87 2jzpA8 ASN 44 HB2 -0.12 0.18 -0.05 -0.04 2.88 2.84 2jzpA8 ASN 44 HB3 -0.21 -0.15 0.10 -0.04 2.79 2.49 2jzpA8 ASN 44 HD21 -0.13 0.45 0.14 -0.04 7.03 7.45 2jzpA8 ASN 44 HD22 -0.33 -0.05 -0.05 -0.04 7.74 7.27 2jzpA8 GLY 45 H 0.19 0.19 -0.31 -0.55 8.43 7.96 2jzpA8 GLY 45 HA2 0.13 0.12 0.32 -0.51 4.01 4.07 2jzpA8 GLY 45 HA3 0.19 -0.12 0.63 -0.51 4.01 4.19 2jzpA8 GLU 46 H 0.07 0.22 0.17 -0.55 8.60 8.52 2jzpA8 GLU 46 HA -0.19 0.09 0.60 -0.75 4.29 4.04 2jzpA8 GLU 46 HB2 -0.03 0.01 0.09 -0.04 2.09 2.12 2jzpA8 GLU 46 HB3 -0.17 0.02 0.13 -0.04 1.99 1.93 2jzpA8 GLU 46 HG2 -0.14 0.02 0.09 -0.04 2.34 2.26 2jzpA8 GLU 46 HG3 -0.05 0.02 0.09 -0.04 2.34 2.36 2jzpA8 TRP 47 H -0.52 0.23 0.25 -0.55 7.97 7.39 2jzpA8 TRP 47 HA -0.19 0.12 0.90 -0.75 4.62 4.70 2jzpA8 TRP 47 HB2 -0.53 0.07 0.03 -0.04 3.23 2.75 2jzpA8 TRP 47 HB3 -1.28 0.06 -0.19 -0.04 3.23 1.78 2jzpA8 TRP 47 HD1 -0.62 0.17 -0.16 -0.04 7.22 6.56 2jzpA8 TRP 47 HE1 -0.04 0.03 -0.37 -0.04 10.20 9.78 2jzpA8 TRP 47 HE3 -0.16 0.02 -0.59 -0.04 7.59 6.82 2jzpA8 TRP 47 HZ2 -0.02 0.07 -0.04 -0.04 7.44 7.41 2jzpA8 TRP 47 HZ3 -0.24 -0.05 -0.12 -0.04 7.13 6.68 2jzpA8 TRP 47 HH2 -0.27 -0.03 -0.04 -0.04 7.19 6.81 2jzpA8 THR 48 H 0.21 0.65 0.39 -0.55 8.28 8.98 2jzpA8 THR 48 HA 0.24 0.09 0.66 -0.75 4.39 4.63 2jzpA8 THR 48 HB 0.07 0.03 0.09 -0.04 4.32 4.46 2jzpA8 THR 48 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.14 2jzpA8 VAL 49 H 0.14 0.19 0.21 -0.55 8.24 8.23 2jzpA8 VAL 49 HA 0.06 0.43 1.13 -0.75 4.13 5.00 2jzpA8 VAL 49 HB 0.16 -0.04 0.01 -0.04 2.12 2.21 2jzpA8 VAL 49 HG13 0.12 0.01 -0.14 -0.04 0.97 0.91 2jzpA8 VAL 49 HG23 0.07 0.01 -0.26 -0.04 0.95 0.73 2jzpA8 ASP 50 H 0.04 0.55 0.34 -0.55 8.40 8.79 2jzpA8 ASP 50 HA 0.04 0.10 0.75 -0.75 4.63 4.76 2jzpA8 ASP 50 HB2 0.03 0.04 0.00 -0.04 2.71 2.74 2jzpA8 ASP 50 HB3 0.03 -0.00 0.11 -0.04 2.70 2.79 2jzpA8 VAL 51 H 0.04 0.17 0.14 -0.55 8.24 8.04 2jzpA8 VAL 51 HA 0.03 0.19 0.92 -0.75 4.13 4.51 2jzpA8 VAL 51 HB 0.06 0.01 0.02 -0.04 2.12 2.16 2jzpA8 VAL 51 HG13 0.04 -0.00 0.02 -0.04 0.97 0.98 2jzpA8 VAL 51 HG23 0.06 0.01 -0.08 -0.04 0.95 0.89 2jzpA8 ALA 52 H 0.03 0.74 0.34 -0.55 8.40 8.95 2jzpA8 ALA 52 HA 0.02 0.13 0.73 -0.75 4.34 4.46 2jzpA8 ALA 52 HB3 0.03 0.03 -0.09 -0.04 1.41 1.33 2jzpA8 ASP 53 H 0.03 0.23 0.14 -0.55 8.40 8.25 2jzpA8 ASP 53 HA 0.07 0.11 0.35 -0.75 4.63 4.40 2jzpA8 ASP 53 HB2 0.12 0.02 -0.16 -0.04 2.71 2.64 2jzpA8 ASP 53 HB3 0.24 0.04 0.23 -0.04 2.70 3.17 2jzpA8 GLN 54 H -0.01 0.11 -0.23 -0.55 8.47 7.80 2jzpA8 GLN 54 HA -0.06 0.05 0.23 -0.75 4.36 3.81 2jzpA8 GLN 54 HB2 -0.35 0.13 0.04 -0.04 2.15 1.94 2jzpA8 GLN 54 HB3 -0.21 0.02 0.15 -0.04 2.02 1.93 2jzpA8 GLN 54 HG2 -0.01 -0.12 -0.18 -0.04 2.40 2.04 2jzpA8 GLN 54 HG3 -0.03 0.05 -0.06 -0.04 2.39 2.30 2jzpA8 GLN 54 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.92 2jzpA8 GLN 54 HE22 -0.02 0.02 0.00 -0.04 7.69 7.65 2jzpA8 GLY 55 H -0.03 0.34 -0.82 -0.55 8.43 7.37 2jzpA8 GLY 55 HA2 0.06 -0.00 0.28 -0.51 4.01 3.84 2jzpA8 GLY 55 HA3 0.34 0.12 0.66 -0.51 4.01 4.62 2jzpA8 TYR 56 H -0.16 0.51 0.12 -0.55 8.29 8.20 2jzpA8 TYR 56 HA 0.09 0.03 0.48 -0.75 4.56 4.40 2jzpA8 TYR 56 HB2 0.04 -0.00 0.18 -0.04 3.06 3.24 2jzpA8 TYR 56 HB3 0.04 0.03 0.24 -0.04 2.98 3.25 2jzpA8 TYR 56 HD2 0.08 -0.02 0.05 -0.04 7.15 7.22 2jzpA8 TYR 56 HE2 0.04 -0.04 -0.01 -0.04 6.85 6.80 2jzpA8 THR 57 H 0.08 0.32 -0.33 -0.55 8.28 7.80 2jzpA8 THR 57 HA 0.04 0.32 0.95 -0.75 4.39 4.95 2jzpA8 THR 57 HB 0.05 -0.17 -0.23 -0.04 4.32 3.93 2jzpA8 THR 57 HG23 0.02 0.00 -0.16 -0.04 1.22 1.04 2jzpA8 LEU 58 H -0.00 0.71 0.37 -0.55 8.37 8.90 2jzpA8 LEU 58 HA -0.01 0.16 1.01 -0.75 4.35 4.75 2jzpA8 LEU 58 HB2 -0.07 -0.01 0.09 -0.04 1.64 1.61 2jzpA8 LEU 58 HB3 -0.07 0.00 -0.03 -0.04 1.64 1.50 2jzpA8 LEU 58 HG -0.10 0.07 -0.29 -0.04 1.64 1.28 2jzpA8 LEU 58 HD13 -0.34 -0.02 -0.06 -0.04 0.93 0.48 2jzpA8 LEU 58 HD23 -0.04 0.01 0.01 -0.04 0.89 0.84 2jzpA8 ASN 59 H 0.01 0.62 0.29 -0.55 8.53 8.90 2jzpA8 ASN 59 HA -0.01 0.15 0.91 -0.75 4.76 5.05 2jzpA8 ASN 59 HB2 0.02 -0.00 0.26 -0.04 2.88 3.11 2jzpA8 ASN 59 HB3 0.01 0.03 0.00 -0.04 2.79 2.79 2jzpA8 ASN 59 HD21 0.02 -0.02 -0.18 -0.04 7.03 6.81 2jzpA8 ASN 59 HD22 0.01 -0.03 -0.15 -0.04 7.74 7.53 2jzpA8 ILE 60 H -0.03 0.78 0.24 -0.55 8.25 8.69 2jzpA8 ILE 60 HA -0.05 0.23 1.01 -0.75 4.18 4.62 2jzpA8 ILE 60 HB -0.04 0.03 0.14 -0.04 1.89 1.98 2jzpA8 ILE 60 HG12 -0.14 -0.01 -0.24 -0.04 1.49 1.06 2jzpA8 ILE 60 HG13 -0.09 -0.05 -0.29 -0.04 1.21 0.74 2jzpA8 ILE 60 HG23 -0.52 0.00 -0.15 -0.04 0.93 0.21 2jzpA8 ILE 60 HD13 -0.25 -0.01 -0.19 -0.04 0.88 0.39 2jzpA8 GLN 61 H 0.04 0.49 0.28 -0.55 8.47 8.73 2jzpA8 GLN 61 HA 0.12 0.17 0.92 -0.75 4.36 4.82 2jzpA8 GLN 61 HB2 0.05 -0.04 -0.06 -0.04 2.15 2.06 2jzpA8 GLN 61 HB3 0.08 -0.03 -0.02 -0.04 2.02 2.01 2jzpA8 GLN 61 HG2 0.05 -0.02 -0.04 -0.04 2.40 2.35 2jzpA8 GLN 61 HG3 0.05 -0.03 -0.09 -0.04 2.39 2.28 2jzpA8 GLN 61 HE21 0.08 -0.09 -0.23 -0.04 6.97 6.68 2jzpA8 GLN 61 HE22 0.11 0.22 -0.30 -0.04 7.69 7.68 2jzpA8 PHE 62 H 0.36 0.45 0.20 -0.55 8.34 8.80 2jzpA8 PHE 62 HA 0.25 0.19 1.01 -0.75 4.62 5.32 2jzpA8 PHE 62 HB2 0.23 -0.10 0.31 -0.04 3.15 3.56 2jzpA8 PHE 62 HB3 0.23 0.14 0.02 -0.04 3.06 3.42 2jzpA8 PHE 62 HD2 0.15 0.14 -0.29 -0.04 7.28 7.23 2jzpA8 PHE 62 HE2 0.15 -0.02 -0.26 -0.04 7.38 7.22 2jzpA8 PHE 62 HZ 0.10 -0.04 -0.06 -0.04 7.32 7.27 2jzpA8 ALA 63 H 0.17 0.52 0.13 -0.55 8.40 8.67 2jzpA8 ALA 63 HA 0.11 0.02 0.39 -0.75 4.34 4.10 2jzpA8 ALA 63 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.41 2jzpA8 GLY 64 H 0.23 0.17 -0.19 -0.55 8.43 8.10 2jzpA8 GLY 64 HA2 0.16 0.27 0.16 -0.51 4.01 4.09 2jzpA8 GLY 64 HA3 0.10 0.17 0.53 -0.51 4.01 4.31