============================================================================= 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 5.469 0.146 -5.768 -99.200 -91.000 PHE 22 1.000 -7.942 -0.146 -4.398 -99.200 -91.000 PHE 26 1.000 -14.800 -0.765 6.757 -99.200 -91.000 TYR 34 0.840 -6.313 -5.060 3.541 -99.200 -91.000 TYR 36 0.840 -3.613 -1.462 -7.341 -99.200 -91.000 TRP 47 1.040 1.847 -5.536 0.696 -99.200 -91.000 TRP6 47 1.020 -0.286 -5.479 1.796 -99.200 -91.000 TYR 56 0.840 -14.658 7.119 4.670 -99.200 -91.000 PHE 62 1.000 4.616 -3.127 -1.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA13 MET 1 HA 0.01 -0.01 0.19 -0.75 4.52 3.95 2jzpA13 MET 1 HB2 0.01 0.01 0.03 -0.04 2.15 2.15 2jzpA13 MET 1 HB3 0.01 -0.00 0.04 -0.04 2.03 2.04 2jzpA13 MET 1 HG2 0.01 0.01 -0.02 -0.04 2.63 2.59 2jzpA13 MET 1 HG3 0.01 -0.08 -0.00 -0.04 2.56 2.45 2jzpA13 MET 1 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 2jzpA13 GLU 2 H 0.02 0.17 0.03 -0.55 8.60 8.27 2jzpA13 GLU 2 HA 0.02 0.14 0.72 -0.75 4.29 4.42 2jzpA13 GLU 2 HB2 0.02 0.00 0.10 -0.04 2.09 2.17 2jzpA13 GLU 2 HB3 0.03 -0.03 0.22 -0.04 1.99 2.16 2jzpA13 GLU 2 HG2 0.04 -0.04 -0.05 -0.04 2.34 2.25 2jzpA13 GLU 2 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 2jzpA13 GLU 3 H 0.02 0.44 0.10 -0.55 8.60 8.62 2jzpA13 GLU 3 HA 0.05 0.14 0.76 -0.75 4.29 4.48 2jzpA13 GLU 3 HB2 0.02 0.03 -0.06 -0.04 2.09 2.04 2jzpA13 GLU 3 HB3 0.03 0.00 0.14 -0.04 1.99 2.12 2jzpA13 GLU 3 HG2 0.03 -0.05 -0.21 -0.04 2.34 2.08 2jzpA13 GLU 3 HG3 0.02 -0.03 -0.65 -0.04 2.34 1.64 2jzpA13 VAL 4 H 0.06 0.70 0.42 -0.55 8.24 8.86 2jzpA13 VAL 4 HA 0.02 0.12 0.63 -0.75 4.13 4.15 2jzpA13 VAL 4 HB 0.25 0.03 0.05 -0.04 2.12 2.41 2jzpA13 VAL 4 HG13 0.18 0.00 -0.17 -0.04 0.97 0.95 2jzpA13 VAL 4 HG23 0.15 -0.02 -0.24 -0.04 0.95 0.80 2jzpA13 THR 5 H 0.03 0.29 0.21 -0.55 8.28 8.25 2jzpA13 THR 5 HA 0.04 0.28 1.00 -0.75 4.39 4.96 2jzpA13 THR 5 HB -0.03 -0.02 0.06 -0.04 4.32 4.29 2jzpA13 THR 5 HG23 -0.03 0.00 -0.09 -0.04 1.22 1.05 2jzpA13 ILE 6 H 0.06 0.70 0.28 -0.55 8.25 8.74 2jzpA13 ILE 6 HA 0.10 0.27 1.00 -0.75 4.18 4.80 2jzpA13 ILE 6 HB 0.04 -0.12 -0.00 -0.04 1.89 1.76 2jzpA13 ILE 6 HG12 0.04 0.12 -0.15 -0.04 1.49 1.47 2jzpA13 ILE 6 HG13 0.03 -0.12 -0.40 -0.04 1.21 0.68 2jzpA13 ILE 6 HG23 -0.06 0.00 -0.25 -0.04 0.93 0.58 2jzpA13 ILE 6 HD13 -0.28 -0.01 -0.13 -0.04 0.88 0.43 2jzpA13 LYS 7 H 0.04 0.73 0.37 -0.55 8.42 9.00 2jzpA13 LYS 7 HA -0.06 0.16 0.97 -0.75 4.32 4.63 2jzpA13 LYS 7 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.92 2jzpA13 LYS 7 HB3 -0.01 -0.04 0.22 -0.04 1.79 1.92 2jzpA13 LYS 7 HG2 -0.06 0.08 -0.02 -0.04 1.46 1.43 2jzpA13 LYS 7 HG3 -0.07 -0.00 0.06 -0.04 1.46 1.41 2jzpA13 LYS 7 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.53 2jzpA13 LYS 7 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2jzpA13 LYS 7 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2jzpA13 LYS 7 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.90 2jzpA13 ALA 8 H -0.09 0.67 0.34 -0.55 8.40 8.78 2jzpA13 ALA 8 HA -0.03 0.23 1.02 -0.75 4.34 4.80 2jzpA13 ALA 8 HB3 0.04 -0.01 -0.06 -0.04 1.41 1.34 2jzpA13 ASN 9 H -0.05 0.69 0.35 -0.55 8.53 8.98 2jzpA13 ASN 9 HA -0.06 0.13 0.95 -0.75 4.76 5.03 2jzpA13 ASN 9 HB2 -0.03 -0.03 0.32 -0.04 2.88 3.10 2jzpA13 ASN 9 HB3 -0.03 0.02 0.06 -0.04 2.79 2.80 2jzpA13 ASN 9 HD21 -0.02 0.18 -0.01 -0.04 7.03 7.15 2jzpA13 ASN 9 HD22 -0.02 -0.04 -0.08 -0.04 7.74 7.56 2jzpA13 LEU 10 H -0.09 0.72 0.36 -0.55 8.37 8.81 2jzpA13 LEU 10 HA -0.15 0.18 0.87 -0.75 4.35 4.50 2jzpA13 LEU 10 HB2 -0.17 0.01 0.14 -0.04 1.64 1.57 2jzpA13 LEU 10 HB3 -0.45 0.01 -0.08 -0.04 1.64 1.08 2jzpA13 LEU 10 HG -0.12 -0.09 -0.47 -0.04 1.64 0.92 2jzpA13 LEU 10 HD13 -0.02 -0.01 -0.24 -0.04 0.93 0.62 2jzpA13 LEU 10 HD23 -0.10 0.01 -0.15 -0.04 0.89 0.61 2jzpA13 ILE 11 H -0.10 0.68 0.33 -0.55 8.25 8.61 2jzpA13 ILE 11 HA -0.09 0.15 0.96 -0.75 4.18 4.46 2jzpA13 ILE 11 HB 0.02 -0.03 0.24 -0.04 1.89 2.08 2jzpA13 ILE 11 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.41 2jzpA13 ILE 11 HG13 -0.01 0.02 -0.08 -0.04 1.21 1.09 2jzpA13 ILE 11 HG23 0.05 0.03 -0.06 -0.04 0.93 0.90 2jzpA13 ILE 11 HD13 -0.02 -0.03 -0.25 -0.04 0.88 0.53 2jzpA13 PHE 12 H 0.09 0.68 0.24 -0.55 8.34 8.80 2jzpA13 PHE 12 HA -0.16 0.11 0.80 -0.75 4.62 4.61 2jzpA13 PHE 12 HB2 -0.09 0.12 -0.03 -0.04 3.15 3.11 2jzpA13 PHE 12 HB3 -0.14 -0.13 0.05 -0.04 3.06 2.80 2jzpA13 PHE 12 HD2 -0.44 0.04 -0.21 -0.04 7.28 6.62 2jzpA13 PHE 12 HE2 -0.30 0.01 -0.17 -0.04 7.38 6.88 2jzpA13 PHE 12 HZ -0.13 0.00 -0.12 -0.04 7.32 7.03 2jzpA13 ALA 13 H 0.21 0.18 0.06 -0.55 8.40 8.30 2jzpA13 ALA 13 HA 0.11 0.17 0.44 -0.75 4.34 4.31 2jzpA13 ALA 13 HB3 0.13 0.04 -0.02 -0.04 1.41 1.52 2jzpA13 ASN 14 H 0.10 0.00 -0.41 -0.55 8.53 7.68 2jzpA13 ASN 14 HA 0.02 0.12 0.43 -0.75 4.76 4.58 2jzpA13 ASN 14 HB2 -0.04 -0.01 -0.02 -0.04 2.88 2.76 2jzpA13 ASN 14 HB3 -0.04 0.01 0.13 -0.04 2.79 2.85 2jzpA13 ASN 14 HD21 -0.24 -0.01 -0.01 -0.04 7.03 6.73 2jzpA13 ASN 14 HD22 -0.14 0.05 0.00 -0.04 7.74 7.61 2jzpA13 GLY 15 H 0.08 0.33 -0.74 -0.55 8.43 7.56 2jzpA13 GLY 15 HA2 0.05 0.04 0.32 -0.51 4.01 3.90 2jzpA13 GLY 15 HA3 0.04 0.08 0.55 -0.51 4.01 4.16 2jzpA13 SER 16 H 0.04 0.21 -0.77 -0.55 8.46 7.40 2jzpA13 SER 16 HA 0.05 0.04 0.38 -0.75 4.49 4.21 2jzpA13 SER 16 HB2 0.02 -0.07 -0.06 -0.04 3.95 3.80 2jzpA13 SER 16 HB3 0.05 0.07 0.06 -0.04 3.93 4.07 2jzpA13 THR 17 H 0.08 0.15 0.24 -0.55 8.28 8.20 2jzpA13 THR 17 HA 0.08 0.25 1.00 -0.75 4.39 4.96 2jzpA13 THR 17 HB -0.00 0.02 0.12 -0.04 4.32 4.42 2jzpA13 THR 17 HG23 0.02 0.02 -0.09 -0.04 1.22 1.13 2jzpA13 GLN 18 H -0.02 0.65 0.39 -0.55 8.47 8.94 2jzpA13 GLN 18 HA 0.05 0.07 0.59 -0.75 4.36 4.31 2jzpA13 GLN 18 HB2 0.28 0.03 -0.21 -0.04 2.15 2.20 2jzpA13 GLN 18 HB3 0.10 -0.03 -0.03 -0.04 2.02 2.02 2jzpA13 GLN 18 HG2 0.08 0.03 0.07 -0.04 2.40 2.54 2jzpA13 GLN 18 HG3 0.09 0.03 0.13 -0.04 2.39 2.60 2jzpA13 GLN 18 HE21 0.25 0.01 -0.08 -0.04 6.97 7.11 2jzpA13 GLN 18 HE22 0.16 -0.01 -0.06 -0.04 7.69 7.75 2jzpA13 THR 19 H -0.01 0.24 0.21 -0.55 8.28 8.17 2jzpA13 THR 19 HA -0.08 0.29 1.09 -0.75 4.39 4.94 2jzpA13 THR 19 HB -0.05 -0.02 0.08 -0.04 4.32 4.28 2jzpA13 THR 19 HG23 -0.06 0.02 0.06 -0.04 1.22 1.19 2jzpA13 ALA 20 H -0.18 0.69 0.40 -0.55 8.40 8.77 2jzpA13 ALA 20 HA -0.30 0.16 0.77 -0.75 4.34 4.21 2jzpA13 ALA 20 HB3 -0.75 0.01 -0.02 -0.04 1.41 0.60 2jzpA13 GLU 21 H -0.55 0.26 0.10 -0.55 8.60 7.87 2jzpA13 GLU 21 HA -0.23 0.18 0.86 -0.75 4.29 4.35 2jzpA13 GLU 21 HB2 -0.19 -0.02 0.11 -0.04 2.09 1.95 2jzpA13 GLU 21 HB3 -0.13 0.03 -0.02 -0.04 1.99 1.82 2jzpA13 GLU 21 HG2 -0.14 0.03 -0.35 -0.04 2.34 1.85 2jzpA13 GLU 21 HG3 -0.10 0.00 -0.09 -0.04 2.34 2.11 2jzpA13 PHE 22 H -0.08 0.77 0.32 -0.55 8.34 8.80 2jzpA13 PHE 22 HA -0.07 0.13 0.83 -0.75 4.62 4.75 2jzpA13 PHE 22 HB2 -0.12 0.03 0.15 -0.04 3.15 3.17 2jzpA13 PHE 22 HB3 -0.09 -0.04 0.12 -0.04 3.06 3.01 2jzpA13 PHE 22 HD2 -0.13 0.06 -0.04 -0.04 7.28 7.13 2jzpA13 PHE 22 HE2 -0.20 0.02 -0.11 -0.04 7.38 7.04 2jzpA13 PHE 22 HZ -0.99 0.03 -0.12 -0.04 7.32 6.20 2jzpA13 GLN 23 H 0.10 0.23 0.23 -0.55 8.47 8.49 2jzpA13 GLN 23 HA 0.04 0.29 0.99 -0.75 4.36 4.92 2jzpA13 GLN 23 HB2 0.02 -0.03 0.06 -0.04 2.15 2.16 2jzpA13 GLN 23 HB3 0.01 0.03 0.02 -0.04 2.02 2.05 2jzpA13 GLN 23 HG2 -0.01 0.04 -0.05 -0.04 2.40 2.34 2jzpA13 GLN 23 HG3 -0.03 -0.04 -0.51 -0.04 2.39 1.77 2jzpA13 GLN 23 HE21 -0.06 0.03 -0.12 -0.04 6.97 6.78 2jzpA13 GLN 23 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.57 2jzpA13 GLY 24 H 0.04 0.62 0.35 -0.55 8.43 8.90 2jzpA13 GLY 24 HA2 0.03 0.07 0.35 -0.51 4.01 3.96 2jzpA13 GLY 24 HA3 0.04 0.05 0.70 -0.51 4.01 4.29 2jzpA13 THR 25 H 0.04 0.06 0.14 -0.55 8.28 7.98 2jzpA13 THR 25 HA 0.09 0.29 0.81 -0.75 4.39 4.82 2jzpA13 THR 25 HB 0.09 -0.03 0.21 -0.04 4.32 4.54 2jzpA13 THR 25 HG23 0.05 0.11 0.07 -0.04 1.22 1.41 2jzpA13 PHE 26 H 0.22 0.21 0.11 -0.55 8.34 8.33 2jzpA13 PHE 26 HA 0.00 0.16 0.31 -0.75 4.62 4.33 2jzpA13 PHE 26 HB2 0.01 0.08 0.12 -0.04 3.15 3.32 2jzpA13 PHE 26 HB3 -0.00 -0.10 0.17 -0.04 3.06 3.09 2jzpA13 PHE 26 HD2 -0.03 -0.02 -0.09 -0.04 7.28 7.10 2jzpA13 PHE 26 HE2 -0.07 0.07 -0.02 -0.04 7.38 7.32 2jzpA13 PHE 26 HZ -0.05 0.01 -0.03 -0.04 7.32 7.22 2jzpA13 GLU 27 H 0.26 0.13 -0.00 -0.55 8.60 8.44 2jzpA13 GLU 27 HA 0.07 0.11 0.31 -0.75 4.29 4.03 2jzpA13 GLU 27 HB2 0.10 -0.03 0.06 -0.04 2.09 2.17 2jzpA13 GLU 27 HB3 0.08 0.07 -0.01 -0.04 1.99 2.09 2jzpA13 GLU 27 HG2 0.19 0.05 0.02 -0.04 2.34 2.56 2jzpA13 GLU 27 HG3 0.24 -0.05 0.05 -0.04 2.34 2.54 2jzpA13 GLN 28 H 0.04 -0.02 -0.51 -0.55 8.47 7.43 2jzpA13 GLN 28 HA -0.00 0.10 0.33 -0.75 4.36 4.03 2jzpA13 GLN 28 HB2 0.03 -0.09 0.07 -0.04 2.15 2.11 2jzpA13 GLN 28 HB3 0.02 0.17 -0.06 -0.04 2.02 2.11 2jzpA13 GLN 28 HG2 0.03 -0.02 0.03 -0.04 2.40 2.40 2jzpA13 GLN 28 HG3 0.03 -0.01 0.09 -0.04 2.39 2.47 2jzpA13 GLN 28 HE21 0.03 0.06 -0.01 -0.04 6.97 7.00 2jzpA13 GLN 28 HE22 0.02 0.03 0.00 -0.04 7.69 7.70 2jzpA13 ALA 29 H -0.04 0.50 -0.17 -0.55 8.40 8.14 2jzpA13 ALA 29 HA -0.04 0.02 0.28 -0.75 4.34 3.85 2jzpA13 ALA 29 HB3 -0.01 0.03 -0.20 -0.04 1.41 1.20 2jzpA13 THR 30 H -0.27 0.50 -0.22 -0.55 8.28 7.75 2jzpA13 THR 30 HA -0.51 0.04 0.31 -0.75 4.39 3.47 2jzpA13 THR 30 HB -0.30 0.01 0.04 -0.04 4.32 4.03 2jzpA13 THR 30 HG23 -0.42 -0.01 -0.07 -0.04 1.22 0.68 2jzpA13 SER 31 H -0.18 0.54 -0.19 -0.55 8.46 8.08 2jzpA13 SER 31 HA 0.01 0.01 0.42 -0.75 4.49 4.18 2jzpA13 SER 31 HB2 0.03 0.03 0.14 -0.04 3.95 4.10 2jzpA13 SER 31 HB3 -0.03 0.09 0.13 -0.04 3.93 4.09 2jzpA13 GLU 32 H -0.25 0.51 -0.20 -0.55 8.60 8.12 2jzpA13 GLU 32 HA -0.11 0.02 0.50 -0.75 4.29 3.95 2jzpA13 GLU 32 HB2 -0.26 0.08 0.16 -0.04 2.09 2.02 2jzpA13 GLU 32 HB3 -0.17 -0.04 0.01 -0.04 1.99 1.75 2jzpA13 GLU 32 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 2jzpA13 GLU 32 HG3 0.00 0.06 0.01 -0.04 2.34 2.37 2jzpA13 ALA 33 H -0.87 0.58 -0.19 -0.55 8.40 7.36 2jzpA13 ALA 33 HA -1.24 -0.01 0.27 -0.75 4.34 2.60 2jzpA13 ALA 33 HB3 -0.69 0.05 0.03 -0.04 1.41 0.76 2jzpA13 TYR 34 H -0.42 0.42 -0.30 -0.55 8.29 7.44 2jzpA13 TYR 34 HA -0.05 0.03 0.42 -0.75 4.56 4.21 2jzpA13 TYR 34 HB2 0.06 0.12 0.08 -0.04 3.06 3.28 2jzpA13 TYR 34 HB3 0.29 -0.04 0.02 -0.04 2.98 3.22 2jzpA13 TYR 34 HD2 0.11 -0.02 -0.08 -0.04 7.15 7.12 2jzpA13 TYR 34 HE2 0.04 -0.05 -0.11 -0.04 6.85 6.69 2jzpA13 ALA 35 H 0.02 0.45 -0.22 -0.55 8.40 8.10 2jzpA13 ALA 35 HA 0.15 0.03 0.46 -0.75 4.34 4.22 2jzpA13 ALA 35 HB3 0.06 0.02 0.12 -0.04 1.41 1.58 2jzpA13 TYR 36 H 0.10 0.71 -0.05 -0.55 8.29 8.50 2jzpA13 TYR 36 HA 0.07 0.01 0.28 -0.75 4.56 4.17 2jzpA13 TYR 36 HB2 0.09 0.08 0.05 -0.04 3.06 3.24 2jzpA13 TYR 36 HB3 0.01 0.11 0.05 -0.04 2.98 3.12 2jzpA13 TYR 36 HD2 0.16 0.01 -0.21 -0.04 7.15 7.08 2jzpA13 TYR 36 HE2 0.04 -0.01 -0.09 -0.04 6.85 6.75 2jzpA13 ALA 37 H 0.01 0.43 -0.27 -0.55 8.40 8.01 2jzpA13 ALA 37 HA 0.05 0.05 0.42 -0.75 4.34 4.11 2jzpA13 ALA 37 HB3 -1.25 0.01 0.00 -0.04 1.41 0.13 2jzpA13 ASP 38 H 0.28 0.47 -0.26 -0.55 8.40 8.34 2jzpA13 ASP 38 HA 0.56 -0.01 0.41 -0.75 4.63 4.85 2jzpA13 ASP 38 HB2 0.41 0.07 0.16 -0.04 2.71 3.31 2jzpA13 ASP 38 HB3 0.22 0.11 0.19 -0.04 2.70 3.18 2jzpA13 THR 39 H 0.15 0.45 -0.36 -0.55 8.28 7.97 2jzpA13 THR 39 HA 0.09 0.04 0.34 -0.75 4.39 4.11 2jzpA13 THR 39 HB 0.04 0.15 0.09 -0.04 4.32 4.55 2jzpA13 THR 39 HG23 -0.08 0.01 -0.09 -0.04 1.22 1.02 2jzpA13 LEU 40 H 0.25 0.40 -0.57 -0.55 8.37 7.91 2jzpA13 LEU 40 HA 0.15 0.08 0.74 -0.75 4.35 4.56 2jzpA13 LEU 40 HB2 0.35 0.18 0.04 -0.04 1.64 2.16 2jzpA13 LEU 40 HB3 0.27 -0.11 0.08 -0.04 1.64 1.84 2jzpA13 LEU 40 HG 0.05 0.01 -0.30 -0.04 1.64 1.36 2jzpA13 LEU 40 HD13 0.14 0.03 -0.07 -0.04 0.93 0.99 2jzpA13 LEU 40 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 2jzpA13 LYS 41 H 0.34 0.38 -0.29 -0.55 8.42 8.29 2jzpA13 LYS 41 HA 0.48 0.15 0.56 -0.75 4.32 4.75 2jzpA13 LYS 41 HB2 0.61 0.08 0.12 -0.04 1.87 2.64 2jzpA13 LYS 41 HB3 0.22 0.11 0.26 -0.04 1.79 2.34 2jzpA13 LYS 41 HG2 0.04 -0.07 -0.08 -0.04 1.46 1.31 2jzpA13 LYS 41 HG3 0.04 0.10 0.05 -0.04 1.46 1.61 2jzpA13 LYS 41 HD2 -0.50 -0.11 0.08 -0.04 1.69 1.11 2jzpA13 LYS 41 HD3 -0.36 0.01 0.04 -0.04 1.68 1.33 2jzpA13 LYS 41 HE2 -0.01 0.06 0.09 -0.04 2.99 3.08 2jzpA13 LYS 41 HE3 -0.05 -0.01 0.06 -0.04 2.99 2.95 2jzpA13 GLN 42 H 0.23 0.27 -0.30 -0.55 8.47 8.12 2jzpA13 GLN 42 HA 0.09 0.13 0.46 -0.75 4.36 4.28 2jzpA13 GLN 42 HB2 0.09 0.15 -0.23 -0.04 2.15 2.12 2jzpA13 GLN 42 HB3 0.08 -0.05 -0.03 -0.04 2.02 1.98 2jzpA13 GLN 42 HG2 0.05 -0.01 -0.12 -0.04 2.40 2.27 2jzpA13 GLN 42 HG3 0.05 0.01 0.06 -0.04 2.39 2.46 2jzpA13 GLN 42 HE21 0.04 0.05 -0.01 -0.04 6.97 7.01 2jzpA13 GLN 42 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 2jzpA13 ASP 43 H 0.10 0.20 0.09 -0.55 8.40 8.24 2jzpA13 ASP 43 HA 0.04 0.12 0.48 -0.75 4.63 4.52 2jzpA13 ASP 43 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 2jzpA13 ASP 43 HB3 -0.01 0.02 0.06 -0.04 2.70 2.72 2jzpA13 ASN 44 H 0.19 0.05 -0.02 -0.55 8.53 8.21 2jzpA13 ASN 44 HA 0.11 0.13 0.80 -0.75 4.76 5.04 2jzpA13 ASN 44 HB2 0.40 0.20 0.13 -0.04 2.88 3.58 2jzpA13 ASN 44 HB3 0.21 -0.11 0.00 -0.04 2.79 2.85 2jzpA13 ASN 44 HD21 0.14 0.39 0.18 -0.04 7.03 7.70 2jzpA13 ASN 44 HD22 -0.15 -0.03 -0.01 -0.04 7.74 7.51 2jzpA13 GLY 45 H 0.32 -0.00 0.01 -0.55 8.43 8.21 2jzpA13 GLY 45 HA2 0.13 0.08 0.23 -0.51 4.01 3.95 2jzpA13 GLY 45 HA3 0.19 0.12 0.86 -0.51 4.01 4.67 2jzpA13 GLU 46 H 0.04 0.20 0.16 -0.55 8.60 8.46 2jzpA13 GLU 46 HA -0.22 0.11 0.52 -0.75 4.29 3.95 2jzpA13 GLU 46 HB2 -0.24 0.06 0.14 -0.04 2.09 2.01 2jzpA13 GLU 46 HB3 -0.11 0.02 0.14 -0.04 1.99 2.00 2jzpA13 GLU 46 HG2 -0.02 0.02 0.10 -0.04 2.34 2.40 2jzpA13 GLU 46 HG3 -0.05 -0.04 -0.17 -0.04 2.34 2.03 2jzpA13 TRP 47 H -0.69 0.23 0.25 -0.55 7.97 7.21 2jzpA13 TRP 47 HA -0.25 0.16 0.96 -0.75 4.62 4.73 2jzpA13 TRP 47 HB2 -0.51 0.09 -0.07 -0.04 3.23 2.69 2jzpA13 TRP 47 HB3 -1.76 0.01 -0.23 -0.04 3.23 1.21 2jzpA13 TRP 47 HD1 -1.08 0.11 -0.13 -0.04 7.22 6.08 2jzpA13 TRP 47 HE1 -0.07 0.09 -0.53 -0.04 10.20 9.65 2jzpA13 TRP 47 HE3 -0.12 0.09 -0.53 -0.04 7.59 6.99 2jzpA13 TRP 47 HZ2 0.01 0.11 -0.01 -0.04 7.44 7.51 2jzpA13 TRP 47 HZ3 0.01 -0.05 -0.17 -0.04 7.13 6.88 2jzpA13 TRP 47 HH2 0.04 -0.04 -0.01 -0.04 7.19 7.13 2jzpA13 THR 48 H 0.19 0.65 0.38 -0.55 8.28 8.96 2jzpA13 THR 48 HA 0.06 0.13 0.82 -0.75 4.39 4.64 2jzpA13 THR 48 HB 0.04 0.03 0.11 -0.04 4.32 4.46 2jzpA13 THR 48 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.02 2jzpA13 VAL 49 H 0.12 0.23 0.24 -0.55 8.24 8.28 2jzpA13 VAL 49 HA 0.14 0.38 1.04 -0.75 4.13 4.93 2jzpA13 VAL 49 HB 0.39 0.03 -0.19 -0.04 2.12 2.32 2jzpA13 VAL 49 HG13 0.26 -0.01 -0.06 -0.04 0.97 1.11 2jzpA13 VAL 49 HG23 0.17 0.01 -0.13 -0.04 0.95 0.95 2jzpA13 ASP 50 H 0.07 0.55 0.29 -0.55 8.40 8.75 2jzpA13 ASP 50 HA 0.05 0.08 0.73 -0.75 4.63 4.73 2jzpA13 ASP 50 HB2 0.04 0.04 -0.02 -0.04 2.71 2.73 2jzpA13 ASP 50 HB3 0.03 -0.01 0.10 -0.04 2.70 2.78 2jzpA13 VAL 51 H 0.04 0.18 0.14 -0.55 8.24 8.05 2jzpA13 VAL 51 HA 0.00 0.16 0.85 -0.75 4.13 4.39 2jzpA13 VAL 51 HB 0.03 -0.01 0.12 -0.04 2.12 2.22 2jzpA13 VAL 51 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.85 2jzpA13 VAL 51 HG23 0.06 0.01 -0.04 -0.04 0.95 0.95 2jzpA13 ALA 52 H -0.01 0.66 0.32 -0.55 8.40 8.82 2jzpA13 ALA 52 HA 0.01 0.11 0.68 -0.75 4.34 4.39 2jzpA13 ALA 52 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 2jzpA13 ASP 53 H 0.02 0.21 0.15 -0.55 8.40 8.23 2jzpA13 ASP 53 HA 0.05 0.09 0.40 -0.75 4.63 4.42 2jzpA13 ASP 53 HB2 0.05 0.03 -0.04 -0.04 2.71 2.71 2jzpA13 ASP 53 HB3 0.11 -0.02 0.20 -0.04 2.70 2.95 2jzpA13 GLN 54 H 0.01 0.13 -0.03 -0.55 8.47 8.03 2jzpA13 GLN 54 HA -0.03 0.05 0.25 -0.75 4.36 3.87 2jzpA13 GLN 54 HB2 0.10 0.13 -0.16 -0.04 2.15 2.18 2jzpA13 GLN 54 HB3 -0.06 0.03 0.15 -0.04 2.02 2.10 2jzpA13 GLN 54 HG2 0.07 -0.09 -0.06 -0.04 2.40 2.28 2jzpA13 GLN 54 HG3 0.13 0.05 -0.03 -0.04 2.39 2.49 2jzpA13 GLN 54 HE21 0.03 -0.03 0.03 -0.04 6.97 6.95 2jzpA13 GLN 54 HE22 0.02 0.03 0.02 -0.04 7.69 7.71 2jzpA13 GLY 55 H -0.11 0.26 -1.01 -0.55 8.43 7.02 2jzpA13 GLY 55 HA2 -0.12 -0.05 0.23 -0.51 4.01 3.56 2jzpA13 GLY 55 HA3 -0.21 0.14 0.74 -0.51 4.01 4.17 2jzpA13 TYR 56 H -0.20 0.59 0.19 -0.55 8.29 8.31 2jzpA13 TYR 56 HA -0.04 0.11 0.75 -0.75 4.56 4.63 2jzpA13 TYR 56 HB2 -0.00 0.02 0.19 -0.04 3.06 3.24 2jzpA13 TYR 56 HB3 -0.01 0.03 0.28 -0.04 2.98 3.24 2jzpA13 TYR 56 HD2 0.01 0.09 0.04 -0.04 7.15 7.25 2jzpA13 TYR 56 HE2 0.05 -0.05 -0.03 -0.04 6.85 6.77 2jzpA13 THR 57 H 0.01 0.39 -0.05 -0.55 8.28 8.08 2jzpA13 THR 57 HA 0.02 0.28 1.00 -0.75 4.39 4.94 2jzpA13 THR 57 HB 0.02 -0.16 -0.14 -0.04 4.32 4.01 2jzpA13 THR 57 HG23 0.01 0.01 -0.14 -0.04 1.22 1.05 2jzpA13 LEU 58 H -0.02 0.85 0.35 -0.55 8.37 9.00 2jzpA13 LEU 58 HA -0.02 0.16 0.99 -0.75 4.35 4.72 2jzpA13 LEU 58 HB2 -0.06 0.02 0.06 -0.04 1.64 1.62 2jzpA13 LEU 58 HB3 -0.07 -0.00 -0.06 -0.04 1.64 1.46 2jzpA13 LEU 58 HG -0.11 0.03 -0.28 -0.04 1.64 1.24 2jzpA13 LEU 58 HD13 -0.28 -0.01 -0.12 -0.04 0.93 0.48 2jzpA13 LEU 58 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 2jzpA13 ASN 59 H 0.01 0.60 0.31 -0.55 8.53 8.90 2jzpA13 ASN 59 HA -0.01 0.13 0.86 -0.75 4.76 4.98 2jzpA13 ASN 59 HB2 0.02 0.00 0.29 -0.04 2.88 3.15 2jzpA13 ASN 59 HB3 0.02 0.01 0.01 -0.04 2.79 2.79 2jzpA13 ASN 59 HD21 0.02 -0.03 -0.14 -0.04 7.03 6.84 2jzpA13 ASN 59 HD22 0.01 -0.06 -0.15 -0.04 7.74 7.49 2jzpA13 ILE 60 H -0.03 0.76 0.34 -0.55 8.25 8.77 2jzpA13 ILE 60 HA 0.04 0.27 1.10 -0.75 4.18 4.83 2jzpA13 ILE 60 HB -0.13 0.03 0.15 -0.04 1.89 1.90 2jzpA13 ILE 60 HG12 -0.09 0.01 -0.16 -0.04 1.49 1.21 2jzpA13 ILE 60 HG13 -0.08 -0.13 -0.44 -0.04 1.21 0.52 2jzpA13 ILE 60 HG23 -0.39 0.01 -0.13 -0.04 0.93 0.38 2jzpA13 ILE 60 HD13 -0.31 -0.01 -0.17 -0.04 0.88 0.35 2jzpA13 GLN 61 H 0.11 0.53 0.28 -0.55 8.47 8.85 2jzpA13 GLN 61 HA 0.14 0.19 0.96 -0.75 4.36 4.89 2jzpA13 GLN 61 HB2 0.07 -0.04 -0.17 -0.04 2.15 1.96 2jzpA13 GLN 61 HB3 0.09 -0.05 -0.01 -0.04 2.02 2.01 2jzpA13 GLN 61 HG2 0.13 0.18 -0.10 -0.04 2.40 2.57 2jzpA13 GLN 61 HG3 0.07 -0.02 -0.03 -0.04 2.39 2.37 2jzpA13 GLN 61 HE21 0.08 0.12 -0.08 -0.04 6.97 7.05 2jzpA13 GLN 61 HE22 0.06 -0.06 -0.07 -0.04 7.69 7.58 2jzpA13 PHE 62 H 0.37 0.43 0.15 -0.55 8.34 8.73 2jzpA13 PHE 62 HA 0.22 0.13 0.85 -0.75 4.62 5.07 2jzpA13 PHE 62 HB2 0.14 -0.13 0.11 -0.04 3.15 3.22 2jzpA13 PHE 62 HB3 0.18 0.03 -0.20 -0.04 3.06 3.02 2jzpA13 PHE 62 HD2 0.07 0.02 -0.24 -0.04 7.28 7.10 2jzpA13 PHE 62 HE2 -0.07 -0.02 -0.25 -0.04 7.38 6.99 2jzpA13 PHE 62 HZ -0.11 0.06 -0.08 -0.04 7.32 7.15 2jzpA13 ALA 63 H 0.16 0.67 0.21 -0.55 8.40 8.89 2jzpA13 ALA 63 HA 0.11 0.09 0.56 -0.75 4.34 4.34 2jzpA13 ALA 63 HB3 0.05 -0.01 0.05 -0.04 1.41 1.46 2jzpA13 GLY 64 H 0.14 0.15 0.06 -0.55 8.43 8.23 2jzpA13 GLY 64 HA2 0.15 0.24 0.25 -0.51 4.01 4.14 2jzpA13 GLY 64 HA3 0.09 0.14 0.41 -0.51 4.01 4.14