============================================================================= 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 5.188 0.444 -5.773 -99.200 -91.000 PHE 22 1.000 -7.684 -0.476 -4.796 -99.200 -91.000 PHE 26 1.000 -14.401 0.349 6.035 -99.200 -91.000 TYR 34 0.840 -6.406 -4.554 3.803 -99.200 -91.000 TYR 36 0.840 -3.030 -2.143 -7.426 -99.200 -91.000 TRP 47 1.040 1.982 -5.745 0.914 -99.200 -91.000 TRP6 47 1.020 -0.147 -5.714 2.021 -99.200 -91.000 TYR 56 0.840 -14.494 6.873 4.691 -99.200 -91.000 PHE 62 1.000 4.361 -2.505 -1.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA18 MET 1 HA 0.01 -0.07 0.17 -0.75 4.52 3.87 2jzpA18 MET 1 HB2 -0.00 0.01 0.01 -0.04 2.15 2.12 2jzpA18 MET 1 HB3 0.00 -0.05 -0.06 -0.04 2.03 1.88 2jzpA18 MET 1 HG2 0.00 -0.01 -0.00 -0.04 2.63 2.58 2jzpA18 MET 1 HG3 0.00 0.00 0.03 -0.04 2.56 2.56 2jzpA18 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 2jzpA18 GLU 2 H 0.01 0.15 -0.01 -0.55 8.60 8.20 2jzpA18 GLU 2 HA 0.01 0.12 0.62 -0.75 4.29 4.29 2jzpA18 GLU 2 HB2 0.02 -0.04 0.03 -0.04 2.09 2.05 2jzpA18 GLU 2 HB3 0.02 -0.05 0.03 -0.04 1.99 1.96 2jzpA18 GLU 2 HG2 0.01 0.25 -0.01 -0.04 2.34 2.55 2jzpA18 GLU 2 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.24 2jzpA18 GLU 3 H 0.01 0.32 0.13 -0.55 8.60 8.52 2jzpA18 GLU 3 HA 0.04 0.05 0.49 -0.75 4.29 4.11 2jzpA18 GLU 3 HB2 0.01 -0.01 0.12 -0.04 2.09 2.18 2jzpA18 GLU 3 HB3 0.02 0.04 -0.16 -0.04 1.99 1.85 2jzpA18 GLU 3 HG2 0.00 -0.06 -0.20 -0.04 2.34 2.05 2jzpA18 GLU 3 HG3 -0.00 0.07 -0.14 -0.04 2.34 2.22 2jzpA18 VAL 4 H 0.03 0.69 0.34 -0.55 8.24 8.75 2jzpA18 VAL 4 HA -0.03 0.15 0.70 -0.75 4.13 4.20 2jzpA18 VAL 4 HB 0.11 0.04 0.12 -0.04 2.12 2.35 2jzpA18 VAL 4 HG13 0.13 0.00 -0.14 -0.04 0.97 0.92 2jzpA18 VAL 4 HG23 0.14 -0.02 -0.12 -0.04 0.95 0.91 2jzpA18 THR 5 H -0.06 0.27 0.21 -0.55 8.28 8.16 2jzpA18 THR 5 HA -0.01 0.23 0.92 -0.75 4.39 4.78 2jzpA18 THR 5 HB -0.07 -0.02 0.06 -0.04 4.32 4.25 2jzpA18 THR 5 HG23 -0.05 0.02 -0.15 -0.04 1.22 0.99 2jzpA18 ILE 6 H 0.00 0.82 0.30 -0.55 8.25 8.83 2jzpA18 ILE 6 HA 0.04 0.27 1.01 -0.75 4.18 4.75 2jzpA18 ILE 6 HB -0.02 -0.05 0.03 -0.04 1.89 1.81 2jzpA18 ILE 6 HG12 -0.07 0.16 -0.15 -0.04 1.49 1.38 2jzpA18 ILE 6 HG13 -0.08 -0.11 -0.41 -0.04 1.21 0.58 2jzpA18 ILE 6 HG23 -0.10 -0.02 -0.31 -0.04 0.93 0.45 2jzpA18 ILE 6 HD13 -0.46 -0.00 -0.20 -0.04 0.88 0.17 2jzpA18 LYS 7 H 0.02 0.82 0.31 -0.55 8.42 9.02 2jzpA18 LYS 7 HA -0.04 0.07 0.77 -0.75 4.32 4.37 2jzpA18 LYS 7 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.92 2jzpA18 LYS 7 HB3 0.01 -0.00 0.31 -0.04 1.79 2.06 2jzpA18 LYS 7 HG2 -0.04 -0.01 -0.02 -0.04 1.46 1.34 2jzpA18 LYS 7 HG3 -0.02 -0.01 0.00 -0.04 1.46 1.39 2jzpA18 LYS 7 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 2jzpA18 LYS 7 HD3 -0.03 0.06 -0.40 -0.04 1.68 1.27 2jzpA18 LYS 7 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.84 2jzpA18 LYS 7 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2jzpA18 ALA 8 H -0.00 0.62 0.37 -0.55 8.40 8.84 2jzpA18 ALA 8 HA 0.01 0.12 0.94 -0.75 4.34 4.65 2jzpA18 ALA 8 HB3 0.13 0.01 0.12 -0.04 1.41 1.63 2jzpA18 ASN 9 H -0.01 0.79 0.42 -0.55 8.53 9.19 2jzpA18 ASN 9 HA -0.03 0.09 0.82 -0.75 4.76 4.89 2jzpA18 ASN 9 HB2 -0.01 -0.08 0.28 -0.04 2.88 3.03 2jzpA18 ASN 9 HB3 -0.01 0.02 0.06 -0.04 2.79 2.81 2jzpA18 ASN 9 HD21 0.00 0.37 0.10 -0.04 7.03 7.46 2jzpA18 ASN 9 HD22 0.00 -0.09 -0.01 -0.04 7.74 7.60 2jzpA18 LEU 10 H -0.06 0.67 0.38 -0.55 8.37 8.81 2jzpA18 LEU 10 HA -0.07 0.19 0.84 -0.75 4.35 4.56 2jzpA18 LEU 10 HB2 -0.16 -0.01 0.05 -0.04 1.64 1.47 2jzpA18 LEU 10 HB3 -0.36 -0.03 -0.10 -0.04 1.64 1.11 2jzpA18 LEU 10 HG 0.00 0.01 -0.58 -0.04 1.64 1.03 2jzpA18 LEU 10 HD13 0.18 -0.01 -0.25 -0.04 0.93 0.80 2jzpA18 LEU 10 HD23 0.08 0.00 -0.14 -0.04 0.89 0.79 2jzpA18 ILE 11 H -0.01 0.45 0.11 -0.55 8.25 8.25 2jzpA18 ILE 11 HA -0.04 0.16 0.96 -0.75 4.18 4.51 2jzpA18 ILE 11 HB 0.04 0.00 0.23 -0.04 1.89 2.13 2jzpA18 ILE 11 HG12 0.00 0.04 -0.09 -0.04 1.49 1.40 2jzpA18 ILE 11 HG13 -0.01 -0.07 -0.45 -0.04 1.21 0.63 2jzpA18 ILE 11 HG23 0.06 0.02 -0.04 -0.04 0.93 0.93 2jzpA18 ILE 11 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.76 2jzpA18 PHE 12 H 0.03 0.51 0.14 -0.55 8.34 8.47 2jzpA18 PHE 12 HA 0.09 0.06 0.61 -0.75 4.62 4.63 2jzpA18 PHE 12 HB2 -0.03 0.07 0.02 -0.04 3.15 3.17 2jzpA18 PHE 12 HB3 -0.11 -0.11 0.05 -0.04 3.06 2.85 2jzpA18 PHE 12 HD2 -0.55 0.00 -0.18 -0.04 7.28 6.51 2jzpA18 PHE 12 HE2 -0.49 0.03 -0.14 -0.04 7.38 6.74 2jzpA18 PHE 12 HZ -0.11 0.02 -0.11 -0.04 7.32 7.07 2jzpA18 ALA 13 H 0.24 0.17 0.16 -0.55 8.40 8.42 2jzpA18 ALA 13 HA 0.13 0.17 0.38 -0.75 4.34 4.27 2jzpA18 ALA 13 HB3 0.12 0.04 0.03 -0.04 1.41 1.56 2jzpA18 ASN 14 H 0.07 0.02 -0.15 -0.55 8.53 7.92 2jzpA18 ASN 14 HA 0.02 0.10 0.33 -0.75 4.76 4.46 2jzpA18 ASN 14 HB2 -0.06 0.03 0.09 -0.04 2.88 2.90 2jzpA18 ASN 14 HB3 -0.01 -0.11 0.00 -0.04 2.79 2.63 2jzpA18 ASN 14 HD21 -0.05 0.01 0.03 -0.04 7.03 6.99 2jzpA18 ASN 14 HD22 -0.03 0.00 0.03 -0.04 7.74 7.70 2jzpA18 GLY 15 H 0.11 0.30 -0.67 -0.55 8.43 7.62 2jzpA18 GLY 15 HA2 0.07 0.07 0.26 -0.51 4.01 3.90 2jzpA18 GLY 15 HA3 0.05 0.11 0.70 -0.51 4.01 4.37 2jzpA18 SER 16 H 0.11 -0.07 -0.25 -0.55 8.46 7.71 2jzpA18 SER 16 HA 0.09 0.10 0.50 -0.75 4.49 4.42 2jzpA18 SER 16 HB2 0.25 -0.08 -0.05 -0.04 3.95 4.02 2jzpA18 SER 16 HB3 0.14 0.07 0.06 -0.04 3.93 4.17 2jzpA18 THR 17 H 0.10 0.18 0.24 -0.55 8.28 8.25 2jzpA18 THR 17 HA -0.02 0.21 0.99 -0.75 4.39 4.81 2jzpA18 THR 17 HB 0.00 0.02 0.12 -0.04 4.32 4.42 2jzpA18 THR 17 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 2jzpA18 GLN 18 H -0.08 0.71 0.40 -0.55 8.47 8.95 2jzpA18 GLN 18 HA 0.03 0.09 0.63 -0.75 4.36 4.36 2jzpA18 GLN 18 HB2 0.20 0.08 -0.17 -0.04 2.15 2.22 2jzpA18 GLN 18 HB3 -0.16 -0.04 -0.06 -0.04 2.02 1.71 2jzpA18 GLN 18 HG2 0.11 0.00 -0.20 -0.04 2.40 2.27 2jzpA18 GLN 18 HG3 0.11 0.01 0.07 -0.04 2.39 2.54 2jzpA18 GLN 18 HE21 0.19 0.02 -0.01 -0.04 6.97 7.12 2jzpA18 GLN 18 HE22 0.23 -0.00 -0.05 -0.04 7.69 7.82 2jzpA18 THR 19 H -0.01 0.27 0.19 -0.55 8.28 8.18 2jzpA18 THR 19 HA -0.05 0.29 0.94 -0.75 4.39 4.82 2jzpA18 THR 19 HB -0.05 -0.01 0.09 -0.04 4.32 4.30 2jzpA18 THR 19 HG23 -0.06 0.00 -0.10 -0.04 1.22 1.02 2jzpA18 ALA 20 H -0.11 0.65 0.19 -0.55 8.40 8.59 2jzpA18 ALA 20 HA -0.36 0.11 0.80 -0.75 4.34 4.12 2jzpA18 ALA 20 HB3 -0.57 0.02 -0.02 -0.04 1.41 0.80 2jzpA18 GLU 21 H -0.40 0.20 0.10 -0.55 8.60 7.95 2jzpA18 GLU 21 HA -0.19 0.25 1.02 -0.75 4.29 4.61 2jzpA18 GLU 21 HB2 -0.19 -0.01 0.16 -0.04 2.09 2.01 2jzpA18 GLU 21 HB3 -0.13 0.02 -0.02 -0.04 1.99 1.82 2jzpA18 GLU 21 HG2 -0.09 0.01 -0.03 -0.04 2.34 2.18 2jzpA18 GLU 21 HG3 -0.13 -0.05 -0.13 -0.04 2.34 1.98 2jzpA18 PHE 22 H -0.06 0.64 0.32 -0.55 8.34 8.69 2jzpA18 PHE 22 HA -0.11 0.10 0.77 -0.75 4.62 4.63 2jzpA18 PHE 22 HB2 -0.15 0.04 0.17 -0.04 3.15 3.17 2jzpA18 PHE 22 HB3 -0.12 -0.04 0.09 -0.04 3.06 2.94 2jzpA18 PHE 22 HD2 -0.15 0.03 0.00 -0.04 7.28 7.12 2jzpA18 PHE 22 HE2 -0.25 0.02 -0.06 -0.04 7.38 7.06 2jzpA18 PHE 22 HZ -0.93 0.01 -0.08 -0.04 7.32 6.27 2jzpA18 GLN 23 H 0.04 0.22 0.22 -0.55 8.47 8.40 2jzpA18 GLN 23 HA -0.00 0.26 1.00 -0.75 4.36 4.86 2jzpA18 GLN 23 HB2 -0.02 -0.01 0.05 -0.04 2.15 2.13 2jzpA18 GLN 23 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 2jzpA18 GLN 23 HG2 -0.04 0.02 -0.07 -0.04 2.40 2.26 2jzpA18 GLN 23 HG3 -0.06 -0.05 -0.66 -0.04 2.39 1.58 2jzpA18 GLN 23 HE21 -0.12 0.17 -0.06 -0.04 6.97 6.93 2jzpA18 GLN 23 HE22 -0.09 -0.02 -0.01 -0.04 7.69 7.53 2jzpA18 GLY 24 H 0.01 0.64 0.35 -0.55 8.43 8.88 2jzpA18 GLY 24 HA2 0.01 0.04 0.34 -0.51 4.01 3.90 2jzpA18 GLY 24 HA3 0.02 0.11 0.85 -0.51 4.01 4.48 2jzpA18 THR 25 H 0.03 0.13 0.18 -0.55 8.28 8.07 2jzpA18 THR 25 HA 0.08 0.17 0.67 -0.75 4.39 4.55 2jzpA18 THR 25 HB 0.08 -0.04 0.13 -0.04 4.32 4.44 2jzpA18 THR 25 HG23 0.04 0.06 0.12 -0.04 1.22 1.40 2jzpA18 PHE 26 H 0.21 0.21 0.14 -0.55 8.34 8.35 2jzpA18 PHE 26 HA 0.03 0.15 0.24 -0.75 4.62 4.29 2jzpA18 PHE 26 HB2 0.04 0.06 0.11 -0.04 3.15 3.32 2jzpA18 PHE 26 HB3 0.01 -0.06 0.11 -0.04 3.06 3.08 2jzpA18 PHE 26 HD2 -0.01 -0.03 -0.22 -0.04 7.28 6.98 2jzpA18 PHE 26 HE2 -0.16 0.05 -0.02 -0.04 7.38 7.21 2jzpA18 PHE 26 HZ -0.10 -0.01 0.06 -0.04 7.32 7.22 2jzpA18 GLU 27 H 0.22 0.08 -0.12 -0.55 8.60 8.23 2jzpA18 GLU 27 HA 0.18 0.11 0.31 -0.75 4.29 4.14 2jzpA18 GLU 27 HB2 0.07 -0.10 0.05 -0.04 2.09 2.07 2jzpA18 GLU 27 HB3 0.07 0.08 -0.03 -0.04 1.99 2.07 2jzpA18 GLU 27 HG2 0.08 0.07 0.03 -0.04 2.34 2.48 2jzpA18 GLU 27 HG3 0.11 -0.08 0.07 -0.04 2.34 2.40 2jzpA18 GLN 28 H 0.04 0.02 -0.29 -0.55 8.47 7.69 2jzpA18 GLN 28 HA -0.01 0.07 0.37 -0.75 4.36 4.04 2jzpA18 GLN 28 HB2 0.02 -0.03 0.10 -0.04 2.15 2.19 2jzpA18 GLN 28 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2jzpA18 GLN 28 HG2 0.01 0.03 0.04 -0.04 2.40 2.44 2jzpA18 GLN 28 HG3 -0.00 0.03 -0.13 -0.04 2.39 2.24 2jzpA18 GLN 28 HE21 0.02 -0.03 0.04 -0.04 6.97 6.95 2jzpA18 GLN 28 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 2jzpA18 ALA 29 H -0.04 0.54 -0.19 -0.55 8.40 8.16 2jzpA18 ALA 29 HA -0.06 -0.01 0.20 -0.75 4.34 3.72 2jzpA18 ALA 29 HB3 -0.05 0.02 -0.29 -0.04 1.41 1.05 2jzpA18 THR 30 H -0.22 0.50 -0.39 -0.55 8.28 7.62 2jzpA18 THR 30 HA -0.48 0.03 0.44 -0.75 4.39 3.62 2jzpA18 THR 30 HB -0.12 0.06 0.11 -0.04 4.32 4.33 2jzpA18 THR 30 HG23 -0.20 -0.02 -0.09 -0.04 1.22 0.87 2jzpA18 SER 31 H -0.17 0.60 -0.01 -0.55 8.46 8.33 2jzpA18 SER 31 HA -0.06 0.01 0.42 -0.75 4.49 4.11 2jzpA18 SER 31 HB2 0.02 0.07 0.15 -0.04 3.95 4.16 2jzpA18 SER 31 HB3 -0.03 0.04 0.12 -0.04 3.93 4.02 2jzpA18 GLU 32 H -0.26 0.68 -0.15 -0.55 8.60 8.33 2jzpA18 GLU 32 HA -0.20 0.00 0.31 -0.75 4.29 3.65 2jzpA18 GLU 32 HB2 -0.29 0.10 0.08 -0.04 2.09 1.93 2jzpA18 GLU 32 HB3 -0.68 -0.01 -0.06 -0.04 1.99 1.20 2jzpA18 GLU 32 HG2 -0.06 -0.01 -0.01 -0.04 2.34 2.21 2jzpA18 GLU 32 HG3 0.01 -0.02 -0.06 -0.04 2.34 2.23 2jzpA18 ALA 33 H -0.76 0.47 -0.29 -0.55 8.40 7.28 2jzpA18 ALA 33 HA -1.07 0.02 0.40 -0.75 4.34 2.94 2jzpA18 ALA 33 HB3 -0.45 0.05 0.09 -0.04 1.41 1.05 2jzpA18 TYR 34 H -0.41 0.42 -0.22 -0.55 8.29 7.52 2jzpA18 TYR 34 HA -0.35 0.03 0.41 -0.75 4.56 3.90 2jzpA18 TYR 34 HB2 0.04 0.12 0.14 -0.04 3.06 3.32 2jzpA18 TYR 34 HB3 0.30 -0.04 0.05 -0.04 2.98 3.25 2jzpA18 TYR 34 HD2 0.03 -0.04 -0.07 -0.04 7.15 7.03 2jzpA18 TYR 34 HE2 0.05 -0.04 -0.11 -0.04 6.85 6.70 2jzpA18 ALA 35 H -0.03 0.62 -0.13 -0.55 8.40 8.32 2jzpA18 ALA 35 HA 0.11 0.01 0.32 -0.75 4.34 4.03 2jzpA18 ALA 35 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2jzpA18 TYR 36 H -0.04 0.43 -0.33 -0.55 8.29 7.80 2jzpA18 TYR 36 HA 0.02 0.03 0.47 -0.75 4.56 4.33 2jzpA18 TYR 36 HB2 -0.02 0.10 0.09 -0.04 3.06 3.20 2jzpA18 TYR 36 HB3 -0.06 0.11 0.10 -0.04 2.98 3.09 2jzpA18 TYR 36 HD2 0.13 0.01 -0.11 -0.04 7.15 7.15 2jzpA18 TYR 36 HE2 0.09 -0.01 -0.08 -0.04 6.85 6.80 2jzpA18 ALA 37 H -0.22 0.48 -0.17 -0.55 8.40 7.94 2jzpA18 ALA 37 HA -0.14 0.02 0.31 -0.75 4.34 3.78 2jzpA18 ALA 37 HB3 -1.86 0.03 0.04 -0.04 1.41 -0.42 2jzpA18 ASP 38 H 0.01 0.40 -0.38 -0.55 8.40 7.89 2jzpA18 ASP 38 HA 0.48 0.02 0.42 -0.75 4.63 4.80 2jzpA18 ASP 38 HB2 0.27 0.13 0.13 -0.04 2.71 3.20 2jzpA18 ASP 38 HB3 0.17 0.02 0.01 -0.04 2.70 2.86 2jzpA18 THR 39 H 0.02 0.43 -0.22 -0.55 8.28 7.96 2jzpA18 THR 39 HA 0.03 0.03 0.39 -0.75 4.39 4.08 2jzpA18 THR 39 HB 0.01 0.10 0.16 -0.04 4.32 4.54 2jzpA18 THR 39 HG23 -0.20 0.02 0.01 -0.04 1.22 1.01 2jzpA18 LEU 40 H 0.06 0.30 -0.75 -0.55 8.37 7.43 2jzpA18 LEU 40 HA -0.05 0.08 0.71 -0.75 4.35 4.34 2jzpA18 LEU 40 HB2 0.22 0.21 0.05 -0.04 1.64 2.08 2jzpA18 LEU 40 HB3 -0.05 -0.11 0.04 -0.04 1.64 1.48 2jzpA18 LEU 40 HG -0.27 0.07 -0.19 -0.04 1.64 1.20 2jzpA18 LEU 40 HD13 0.05 -0.02 -0.16 -0.04 0.93 0.75 2jzpA18 LEU 40 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 2jzpA18 LYS 41 H 0.24 0.34 -0.09 -0.55 8.42 8.36 2jzpA18 LYS 41 HA 0.40 0.24 0.34 -0.75 4.32 4.54 2jzpA18 LYS 41 HB2 0.51 0.04 0.14 -0.04 1.87 2.52 2jzpA18 LYS 41 HB3 0.22 0.12 0.13 -0.04 1.79 2.22 2jzpA18 LYS 41 HG2 0.14 -0.04 -0.20 -0.04 1.46 1.32 2jzpA18 LYS 41 HG3 0.23 0.04 -0.33 -0.04 1.46 1.36 2jzpA18 LYS 41 HD2 0.13 0.03 -0.03 -0.04 1.69 1.78 2jzpA18 LYS 41 HD3 0.04 -0.04 -0.06 -0.04 1.68 1.58 2jzpA18 LYS 41 HE2 -0.17 -0.09 0.00 -0.04 2.99 2.70 2jzpA18 LYS 41 HE3 0.49 0.05 -0.03 -0.04 2.99 3.46 2jzpA18 GLN 42 H 0.08 0.20 -0.32 -0.55 8.47 7.87 2jzpA18 GLN 42 HA 0.05 0.06 0.31 -0.75 4.36 4.03 2jzpA18 GLN 42 HB2 0.03 0.02 0.06 -0.04 2.15 2.22 2jzpA18 GLN 42 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 2jzpA18 GLN 42 HG2 0.01 0.01 -0.11 -0.04 2.40 2.26 2jzpA18 GLN 42 HG3 0.02 -0.01 0.06 -0.04 2.39 2.42 2jzpA18 GLN 42 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 2jzpA18 GLN 42 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2jzpA18 ASP 43 H -0.01 0.19 -0.12 -0.55 8.40 7.92 2jzpA18 ASP 43 HA -0.02 0.17 0.74 -0.75 4.63 4.76 2jzpA18 ASP 43 HB2 -0.10 0.03 0.05 -0.04 2.71 2.65 2jzpA18 ASP 43 HB3 -0.08 -0.01 0.04 -0.04 2.70 2.61 2jzpA18 ASN 44 H -0.01 0.32 0.04 -0.55 8.53 8.34 2jzpA18 ASN 44 HA -0.06 0.06 0.70 -0.75 4.76 4.69 2jzpA18 ASN 44 HB2 -0.10 0.18 -0.05 -0.04 2.88 2.87 2jzpA18 ASN 44 HB3 -0.28 -0.12 0.03 -0.04 2.79 2.38 2jzpA18 ASN 44 HD21 -0.22 0.55 0.17 -0.04 7.03 7.49 2jzpA18 ASN 44 HD22 -0.54 -0.07 0.00 -0.04 7.74 7.10 2jzpA18 GLY 45 H 0.14 0.33 -0.07 -0.55 8.43 8.28 2jzpA18 GLY 45 HA2 0.12 0.11 0.31 -0.51 4.01 4.05 2jzpA18 GLY 45 HA3 0.15 -0.07 0.68 -0.51 4.01 4.26 2jzpA18 GLU 46 H 0.09 0.26 0.18 -0.55 8.60 8.58 2jzpA18 GLU 46 HA -0.05 0.09 0.55 -0.75 4.29 4.12 2jzpA18 GLU 46 HB2 -0.05 0.02 0.12 -0.04 2.09 2.14 2jzpA18 GLU 46 HB3 -0.24 0.04 0.17 -0.04 1.99 1.92 2jzpA18 GLU 46 HG2 -0.12 0.01 0.06 -0.04 2.34 2.25 2jzpA18 GLU 46 HG3 -0.04 0.01 0.09 -0.04 2.34 2.36 2jzpA18 TRP 47 H -0.73 0.27 0.26 -0.55 7.97 7.22 2jzpA18 TRP 47 HA -0.14 0.07 0.87 -0.75 4.62 4.67 2jzpA18 TRP 47 HB2 -0.59 0.06 -0.02 -0.04 3.23 2.65 2jzpA18 TRP 47 HB3 -1.03 0.03 -0.19 -0.04 3.23 2.01 2jzpA18 TRP 47 HD1 0.03 0.22 -0.16 -0.04 7.22 7.28 2jzpA18 TRP 47 HE1 0.05 0.02 -0.38 -0.04 10.20 9.85 2jzpA18 TRP 47 HE3 -0.17 0.14 -0.43 -0.04 7.59 7.09 2jzpA18 TRP 47 HZ2 0.00 0.03 -0.04 -0.04 7.44 7.39 2jzpA18 TRP 47 HZ3 -0.11 -0.03 -0.16 -0.04 7.13 6.78 2jzpA18 TRP 47 HH2 -0.08 -0.04 -0.01 -0.04 7.19 7.01 2jzpA18 THR 48 H 0.14 0.58 0.39 -0.55 8.28 8.84 2jzpA18 THR 48 HA -0.08 0.14 0.77 -0.75 4.39 4.47 2jzpA18 THR 48 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 2jzpA18 THR 48 HG23 -0.08 0.00 -0.10 -0.04 1.22 1.00 2jzpA18 VAL 49 H 0.06 0.23 0.17 -0.55 8.24 8.15 2jzpA18 VAL 49 HA 0.12 0.36 0.91 -0.75 4.13 4.77 2jzpA18 VAL 49 HB 0.38 0.05 -0.23 -0.04 2.12 2.27 2jzpA18 VAL 49 HG13 0.15 -0.01 -0.06 -0.04 0.97 1.00 2jzpA18 VAL 49 HG23 0.22 -0.01 -0.23 -0.04 0.95 0.90 2jzpA18 ASP 50 H 0.07 0.64 0.31 -0.55 8.40 8.87 2jzpA18 ASP 50 HA 0.05 0.13 0.85 -0.75 4.63 4.91 2jzpA18 ASP 50 HB2 0.03 0.08 0.12 -0.04 2.71 2.90 2jzpA18 ASP 50 HB3 0.03 -0.02 -0.06 -0.04 2.70 2.61 2jzpA18 VAL 51 H 0.05 0.20 0.14 -0.55 8.24 8.08 2jzpA18 VAL 51 HA 0.04 0.16 0.86 -0.75 4.13 4.43 2jzpA18 VAL 51 HB 0.10 0.03 -0.04 -0.04 2.12 2.17 2jzpA18 VAL 51 HG13 0.05 0.00 0.09 -0.04 0.97 1.07 2jzpA18 VAL 51 HG23 0.07 -0.00 -0.12 -0.04 0.95 0.86 2jzpA18 ALA 52 H 0.01 0.67 0.27 -0.55 8.40 8.81 2jzpA18 ALA 52 HA 0.02 0.15 0.81 -0.75 4.34 4.56 2jzpA18 ALA 52 HB3 0.02 0.03 0.02 -0.04 1.41 1.43 2jzpA18 ASP 53 H 0.03 0.22 0.16 -0.55 8.40 8.26 2jzpA18 ASP 53 HA 0.06 0.10 0.39 -0.75 4.63 4.43 2jzpA18 ASP 53 HB2 0.06 0.05 0.04 -0.04 2.71 2.83 2jzpA18 ASP 53 HB3 0.12 -0.06 0.15 -0.04 2.70 2.88 2jzpA18 GLN 54 H 0.00 0.12 -0.11 -0.55 8.47 7.94 2jzpA18 GLN 54 HA -0.03 0.05 0.23 -0.75 4.36 3.85 2jzpA18 GLN 54 HB2 -0.02 0.14 -0.19 -0.04 2.15 2.03 2jzpA18 GLN 54 HB3 -0.05 0.03 0.11 -0.04 2.02 2.07 2jzpA18 GLN 54 HG2 0.05 -0.12 -0.12 -0.04 2.40 2.17 2jzpA18 GLN 54 HG3 0.08 0.05 -0.06 -0.04 2.39 2.42 2jzpA18 GLN 54 HE21 -0.01 0.02 0.06 -0.04 6.97 7.00 2jzpA18 GLN 54 HE22 -0.00 0.02 0.02 -0.04 7.69 7.69 2jzpA18 GLY 55 H -0.14 0.25 -0.85 -0.55 8.43 7.15 2jzpA18 GLY 55 HA2 -0.05 -0.04 0.19 -0.51 4.01 3.60 2jzpA18 GLY 55 HA3 0.04 0.14 0.75 -0.51 4.01 4.43 2jzpA18 TYR 56 H -0.19 0.35 0.22 -0.55 8.29 8.12 2jzpA18 TYR 56 HA -0.11 0.16 0.90 -0.75 4.56 4.76 2jzpA18 TYR 56 HB2 -0.01 -0.00 0.18 -0.04 3.06 3.19 2jzpA18 TYR 56 HB3 -0.03 0.06 0.28 -0.04 2.98 3.25 2jzpA18 TYR 56 HD2 -0.02 0.06 0.03 -0.04 7.15 7.18 2jzpA18 TYR 56 HE2 0.08 -0.06 -0.06 -0.04 6.85 6.77 2jzpA18 THR 57 H 0.00 0.41 0.02 -0.55 8.28 8.16 2jzpA18 THR 57 HA 0.02 0.32 1.01 -0.75 4.39 4.99 2jzpA18 THR 57 HB 0.03 -0.19 -0.10 -0.04 4.32 4.02 2jzpA18 THR 57 HG23 0.02 0.03 -0.07 -0.04 1.22 1.15 2jzpA18 LEU 58 H -0.00 0.53 0.09 -0.55 8.37 8.44 2jzpA18 LEU 58 HA 0.02 0.25 0.99 -0.75 4.35 4.86 2jzpA18 LEU 58 HB2 -0.02 -0.04 0.07 -0.04 1.64 1.60 2jzpA18 LEU 58 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 2jzpA18 LEU 58 HG -0.09 -0.04 -0.26 -0.04 1.64 1.21 2jzpA18 LEU 58 HD13 -0.26 -0.00 -0.06 -0.04 0.93 0.57 2jzpA18 LEU 58 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 2jzpA18 ASN 59 H 0.04 0.65 0.24 -0.55 8.53 8.91 2jzpA18 ASN 59 HA 0.01 0.17 0.93 -0.75 4.76 5.12 2jzpA18 ASN 59 HB2 0.03 -0.07 0.17 -0.04 2.88 2.97 2jzpA18 ASN 59 HB3 0.02 0.04 0.03 -0.04 2.79 2.84 2jzpA18 ASN 59 HD21 0.02 -0.04 -0.14 -0.04 7.03 6.84 2jzpA18 ASN 59 HD22 0.02 -0.02 -0.11 -0.04 7.74 7.59 2jzpA18 ILE 60 H -0.02 0.74 0.23 -0.55 8.25 8.65 2jzpA18 ILE 60 HA 0.02 0.28 1.04 -0.75 4.18 4.77 2jzpA18 ILE 60 HB -0.13 0.08 0.19 -0.04 1.89 2.00 2jzpA18 ILE 60 HG12 -0.05 0.00 -0.09 -0.04 1.49 1.32 2jzpA18 ILE 60 HG13 -0.03 -0.12 -0.21 -0.04 1.21 0.81 2jzpA18 ILE 60 HG23 -0.51 0.00 -0.11 -0.04 0.93 0.27 2jzpA18 ILE 60 HD13 -0.19 -0.01 -0.13 -0.04 0.88 0.51 2jzpA18 GLN 61 H 0.02 0.50 0.26 -0.55 8.47 8.69 2jzpA18 GLN 61 HA 0.07 0.21 0.92 -0.75 4.36 4.81 2jzpA18 GLN 61 HB2 0.04 -0.04 -0.22 -0.04 2.15 1.89 2jzpA18 GLN 61 HB3 0.05 -0.06 0.01 -0.04 2.02 1.99 2jzpA18 GLN 61 HG2 0.06 0.01 0.03 -0.04 2.40 2.47 2jzpA18 GLN 61 HG3 0.05 -0.05 -0.07 -0.04 2.39 2.28 2jzpA18 GLN 61 HE21 0.16 0.19 0.03 -0.04 6.97 7.31 2jzpA18 GLN 61 HE22 0.16 0.33 -0.03 -0.04 7.69 8.11 2jzpA18 PHE 62 H 0.35 0.64 0.25 -0.55 8.34 9.02 2jzpA18 PHE 62 HA 0.28 0.06 0.85 -0.75 4.62 5.05 2jzpA18 PHE 62 HB2 0.22 -0.17 0.22 -0.04 3.15 3.39 2jzpA18 PHE 62 HB3 0.22 0.17 -0.05 -0.04 3.06 3.35 2jzpA18 PHE 62 HD2 0.15 0.19 -0.30 -0.04 7.28 7.27 2jzpA18 PHE 62 HE2 -0.07 0.03 -0.19 -0.04 7.38 7.12 2jzpA18 PHE 62 HZ -0.12 -0.01 -0.07 -0.04 7.32 7.07 2jzpA18 ALA 63 H 0.20 0.52 0.29 -0.55 8.40 8.86 2jzpA18 ALA 63 HA 0.10 0.05 0.50 -0.75 4.34 4.24 2jzpA18 ALA 63 HB3 0.05 -0.03 -0.02 -0.04 1.41 1.37 2jzpA18 GLY 64 H 0.17 0.22 0.03 -0.55 8.43 8.30 2jzpA18 GLY 64 HA2 0.13 0.28 0.20 -0.51 4.01 4.11 2jzpA18 GLY 64 HA3 0.08 0.16 0.55 -0.51 4.01 4.30