============================================================================= 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 5.037 0.447 -5.312 -99.200 -91.000 PHE 22 1.000 -8.073 -0.415 -4.837 -99.200 -91.000 PHE 26 1.000 -14.615 0.903 5.724 -99.200 -91.000 TYR 34 0.840 -6.324 -5.371 3.502 -99.200 -91.000 TYR 36 0.840 -2.659 -2.018 -7.392 -99.200 -91.000 TRP 47 1.040 1.794 -5.582 0.951 -99.200 -91.000 TRP6 47 1.020 -0.244 -5.867 2.190 -99.200 -91.000 TYR 56 0.840 -14.499 7.337 4.948 -99.200 -91.000 PHE 62 1.000 4.730 -2.633 -1.650 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA14 MET 1 HA 0.01 -0.04 0.14 -0.75 4.52 3.86 2jzpA14 MET 1 HB2 0.00 -0.01 0.02 -0.04 2.15 2.13 2jzpA14 MET 1 HB3 0.00 -0.01 0.13 -0.04 2.03 2.12 2jzpA14 MET 1 HG2 0.00 -0.00 0.03 -0.04 2.63 2.63 2jzpA14 MET 1 HG3 0.01 -0.01 0.05 -0.04 2.56 2.57 2jzpA14 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.06 2jzpA14 GLU 2 H 0.01 0.47 0.23 -0.55 8.60 8.77 2jzpA14 GLU 2 HA 0.00 0.07 0.51 -0.75 4.29 4.12 2jzpA14 GLU 2 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 2jzpA14 GLU 2 HB3 0.00 0.12 -0.07 -0.04 1.99 1.99 2jzpA14 GLU 2 HG2 0.01 0.02 -0.08 -0.04 2.34 2.25 2jzpA14 GLU 2 HG3 0.01 -0.05 -0.19 -0.04 2.34 2.07 2jzpA14 GLU 3 H 0.01 0.34 0.20 -0.55 8.60 8.60 2jzpA14 GLU 3 HA 0.04 0.01 0.43 -0.75 4.29 4.02 2jzpA14 GLU 3 HB2 0.04 -0.01 0.01 -0.04 2.09 2.09 2jzpA14 GLU 3 HB3 0.03 0.11 -0.16 -0.04 1.99 1.93 2jzpA14 GLU 3 HG2 0.01 -0.04 -0.30 -0.04 2.34 1.98 2jzpA14 GLU 3 HG3 0.01 0.07 -0.23 -0.04 2.34 2.15 2jzpA14 VAL 4 H 0.08 0.52 0.24 -0.55 8.24 8.53 2jzpA14 VAL 4 HA -0.00 0.16 0.78 -0.75 4.13 4.32 2jzpA14 VAL 4 HB 0.17 0.04 0.13 -0.04 2.12 2.42 2jzpA14 VAL 4 HG13 0.06 -0.00 -0.14 -0.04 0.97 0.84 2jzpA14 VAL 4 HG23 0.28 -0.02 -0.08 -0.04 0.95 1.09 2jzpA14 THR 5 H 0.01 0.24 0.21 -0.55 8.28 8.18 2jzpA14 THR 5 HA 0.06 0.29 0.91 -0.75 4.39 4.90 2jzpA14 THR 5 HB -0.02 -0.00 -0.00 -0.04 4.32 4.26 2jzpA14 THR 5 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.10 2jzpA14 ILE 6 H 0.11 0.71 0.26 -0.55 8.25 8.78 2jzpA14 ILE 6 HA 0.16 0.28 0.92 -0.75 4.18 4.79 2jzpA14 ILE 6 HB 0.09 -0.08 -0.02 -0.04 1.89 1.84 2jzpA14 ILE 6 HG12 0.28 0.14 -0.15 -0.04 1.49 1.71 2jzpA14 ILE 6 HG13 0.19 -0.12 -0.43 -0.04 1.21 0.82 2jzpA14 ILE 6 HG23 -0.01 0.00 -0.31 -0.04 0.93 0.56 2jzpA14 ILE 6 HD13 -0.17 -0.02 -0.15 -0.04 0.88 0.50 2jzpA14 LYS 7 H 0.09 0.77 0.16 -0.55 8.42 8.87 2jzpA14 LYS 7 HA 0.02 0.10 0.83 -0.75 4.32 4.52 2jzpA14 LYS 7 HB2 0.02 0.02 0.08 -0.04 1.87 1.94 2jzpA14 LYS 7 HB3 0.04 -0.01 0.31 -0.04 1.79 2.09 2jzpA14 LYS 7 HG2 -0.00 -0.02 -0.20 -0.04 1.46 1.20 2jzpA14 LYS 7 HG3 -0.02 -0.01 -0.06 -0.04 1.46 1.33 2jzpA14 LYS 7 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 2jzpA14 LYS 7 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.64 2jzpA14 LYS 7 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 2jzpA14 LYS 7 HE3 0.01 -0.05 0.00 -0.04 2.99 2.92 2jzpA14 ALA 8 H 0.09 0.55 0.28 -0.55 8.40 8.77 2jzpA14 ALA 8 HA -0.02 0.13 0.99 -0.75 4.34 4.69 2jzpA14 ALA 8 HB3 0.05 0.02 0.12 -0.04 1.41 1.55 2jzpA14 ASN 9 H -0.02 0.71 0.41 -0.55 8.53 9.08 2jzpA14 ASN 9 HA -0.02 0.06 0.69 -0.75 4.76 4.74 2jzpA14 ASN 9 HB2 -0.01 -0.07 0.22 -0.04 2.88 2.97 2jzpA14 ASN 9 HB3 -0.01 0.02 0.04 -0.04 2.79 2.80 2jzpA14 ASN 9 HD21 0.00 -0.01 -0.10 -0.04 7.03 6.88 2jzpA14 ASN 9 HD22 0.01 -0.06 -0.03 -0.04 7.74 7.62 2jzpA14 LEU 10 H -0.04 0.59 0.38 -0.55 8.37 8.76 2jzpA14 LEU 10 HA -0.13 0.26 0.92 -0.75 4.35 4.65 2jzpA14 LEU 10 HB2 -0.07 -0.02 0.16 -0.04 1.64 1.68 2jzpA14 LEU 10 HB3 -0.54 -0.03 -0.10 -0.04 1.64 0.94 2jzpA14 LEU 10 HG -0.02 0.03 -0.43 -0.04 1.64 1.18 2jzpA14 LEU 10 HD13 0.15 -0.03 -0.25 -0.04 0.93 0.77 2jzpA14 LEU 10 HD23 0.06 0.01 -0.16 -0.04 0.89 0.76 2jzpA14 ILE 11 H -0.08 0.71 0.26 -0.55 8.25 8.58 2jzpA14 ILE 11 HA -0.02 0.23 0.96 -0.75 4.18 4.59 2jzpA14 ILE 11 HB 0.03 -0.06 0.19 -0.04 1.89 2.01 2jzpA14 ILE 11 HG12 0.02 -0.01 -0.08 -0.04 1.49 1.38 2jzpA14 ILE 11 HG13 -0.00 0.02 -0.28 -0.04 1.21 0.91 2jzpA14 ILE 11 HG23 0.05 0.03 -0.03 -0.04 0.93 0.94 2jzpA14 ILE 11 HD13 -0.01 0.01 -0.27 -0.04 0.88 0.57 2jzpA14 PHE 12 H 0.09 0.56 0.08 -0.55 8.34 8.52 2jzpA14 PHE 12 HA 0.03 0.08 0.63 -0.75 4.62 4.61 2jzpA14 PHE 12 HB2 -0.06 0.00 -0.02 -0.04 3.15 3.03 2jzpA14 PHE 12 HB3 -0.17 -0.10 0.08 -0.04 3.06 2.83 2jzpA14 PHE 12 HD2 -0.61 0.04 -0.24 -0.04 7.28 6.44 2jzpA14 PHE 12 HE2 -0.29 0.02 -0.19 -0.04 7.38 6.88 2jzpA14 PHE 12 HZ 0.04 0.01 -0.14 -0.04 7.32 7.19 2jzpA14 ALA 13 H 0.22 0.20 0.16 -0.55 8.40 8.43 2jzpA14 ALA 13 HA 0.13 0.19 0.46 -0.75 4.34 4.36 2jzpA14 ALA 13 HB3 0.13 0.03 -0.03 -0.04 1.41 1.50 2jzpA14 ASN 14 H 0.10 0.03 -0.17 -0.55 8.53 7.94 2jzpA14 ASN 14 HA 0.03 0.15 0.43 -0.75 4.76 4.63 2jzpA14 ASN 14 HB2 -0.02 0.03 0.10 -0.04 2.88 2.95 2jzpA14 ASN 14 HB3 -0.04 -0.05 0.04 -0.04 2.79 2.70 2jzpA14 ASN 14 HD21 -0.08 -0.01 0.04 -0.04 7.03 6.93 2jzpA14 ASN 14 HD22 -0.04 0.01 0.05 -0.04 7.74 7.72 2jzpA14 GLY 15 H 0.10 0.30 -1.01 -0.55 8.43 7.27 2jzpA14 GLY 15 HA2 0.07 0.07 0.25 -0.51 4.01 3.89 2jzpA14 GLY 15 HA3 0.05 0.05 0.37 -0.51 4.01 3.98 2jzpA14 SER 16 H 0.09 0.00 -0.81 -0.55 8.46 7.19 2jzpA14 SER 16 HA 0.07 0.05 0.34 -0.75 4.49 4.20 2jzpA14 SER 16 HB2 0.07 -0.09 -0.07 -0.04 3.95 3.81 2jzpA14 SER 16 HB3 0.02 0.05 0.02 -0.04 3.93 3.98 2jzpA14 THR 17 H 0.12 0.17 0.22 -0.55 8.28 8.24 2jzpA14 THR 17 HA 0.12 0.31 0.98 -0.75 4.39 5.04 2jzpA14 THR 17 HB 0.05 -0.03 0.05 -0.04 4.32 4.34 2jzpA14 THR 17 HG23 0.05 0.05 -0.06 -0.04 1.22 1.22 2jzpA14 GLN 18 H 0.07 0.52 0.35 -0.55 8.47 8.87 2jzpA14 GLN 18 HA 0.08 0.07 0.56 -0.75 4.36 4.32 2jzpA14 GLN 18 HB2 0.32 0.07 -0.17 -0.04 2.15 2.33 2jzpA14 GLN 18 HB3 0.31 -0.02 -0.05 -0.04 2.02 2.22 2jzpA14 GLN 18 HG2 0.06 0.04 -0.13 -0.04 2.40 2.33 2jzpA14 GLN 18 HG3 0.08 -0.00 0.13 -0.04 2.39 2.56 2jzpA14 GLN 18 HE21 0.12 -0.01 -0.03 -0.04 6.97 7.01 2jzpA14 GLN 18 HE22 0.09 0.02 0.01 -0.04 7.69 7.77 2jzpA14 THR 19 H -0.01 0.26 0.19 -0.55 8.28 8.17 2jzpA14 THR 19 HA -0.04 0.23 0.94 -0.75 4.39 4.76 2jzpA14 THR 19 HB -0.04 0.01 0.05 -0.04 4.32 4.30 2jzpA14 THR 19 HG23 -0.04 -0.00 -0.10 -0.04 1.22 1.04 2jzpA14 ALA 20 H -0.11 0.43 0.09 -0.55 8.40 8.26 2jzpA14 ALA 20 HA -0.33 0.08 0.62 -0.75 4.34 3.96 2jzpA14 ALA 20 HB3 -0.58 0.03 0.03 -0.04 1.41 0.85 2jzpA14 GLU 21 H -0.29 0.20 0.07 -0.55 8.60 8.03 2jzpA14 GLU 21 HA -0.09 0.24 1.04 -0.75 4.29 4.72 2jzpA14 GLU 21 HB2 -0.12 -0.01 0.13 -0.04 2.09 2.05 2jzpA14 GLU 21 HB3 -0.07 0.04 -0.03 -0.04 1.99 1.89 2jzpA14 GLU 21 HG2 -0.04 0.00 -0.01 -0.04 2.34 2.25 2jzpA14 GLU 21 HG3 -0.08 -0.07 -0.11 -0.04 2.34 2.04 2jzpA14 PHE 22 H 0.10 0.65 0.33 -0.55 8.34 8.87 2jzpA14 PHE 22 HA -0.05 0.08 0.67 -0.75 4.62 4.57 2jzpA14 PHE 22 HB2 -0.07 0.00 0.11 -0.04 3.15 3.15 2jzpA14 PHE 22 HB3 -0.05 -0.02 0.02 -0.04 3.06 2.97 2jzpA14 PHE 22 HD2 -0.08 0.03 0.02 -0.04 7.28 7.21 2jzpA14 PHE 22 HE2 -0.11 0.03 -0.04 -0.04 7.38 7.23 2jzpA14 PHE 22 HZ -0.25 0.01 -0.08 -0.04 7.32 6.96 2jzpA14 GLN 23 H 0.08 0.20 0.22 -0.55 8.47 8.43 2jzpA14 GLN 23 HA 0.06 0.28 1.00 -0.75 4.36 4.95 2jzpA14 GLN 23 HB2 0.01 -0.02 0.04 -0.04 2.15 2.15 2jzpA14 GLN 23 HB3 0.01 0.02 0.05 -0.04 2.02 2.07 2jzpA14 GLN 23 HG2 -0.01 0.04 -0.52 -0.04 2.40 1.87 2jzpA14 GLN 23 HG3 -0.04 0.05 -0.08 -0.04 2.39 2.28 2jzpA14 GLN 23 HE21 -0.01 0.03 -0.07 -0.04 6.97 6.88 2jzpA14 GLN 23 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.56 2jzpA14 GLY 24 H 0.06 0.54 0.30 -0.55 8.43 8.78 2jzpA14 GLY 24 HA2 0.04 0.06 0.30 -0.51 4.01 3.90 2jzpA14 GLY 24 HA3 0.05 0.13 0.86 -0.51 4.01 4.55 2jzpA14 THR 25 H 0.05 0.16 0.18 -0.55 8.28 8.13 2jzpA14 THR 25 HA 0.09 0.12 0.59 -0.75 4.39 4.45 2jzpA14 THR 25 HB 0.08 -0.12 0.07 -0.04 4.32 4.30 2jzpA14 THR 25 HG23 0.05 0.06 0.12 -0.04 1.22 1.41 2jzpA14 PHE 26 H 0.23 0.20 0.17 -0.55 8.34 8.38 2jzpA14 PHE 26 HA 0.03 0.14 0.25 -0.75 4.62 4.29 2jzpA14 PHE 26 HB2 0.04 0.04 0.14 -0.04 3.15 3.33 2jzpA14 PHE 26 HB3 0.02 -0.03 0.11 -0.04 3.06 3.12 2jzpA14 PHE 26 HD2 0.03 -0.03 -0.06 -0.04 7.28 7.19 2jzpA14 PHE 26 HE2 -0.07 0.02 -0.12 -0.04 7.38 7.18 2jzpA14 PHE 26 HZ -0.14 0.13 0.12 -0.04 7.32 7.39 2jzpA14 GLU 27 H 0.12 0.09 -0.12 -0.55 8.60 8.14 2jzpA14 GLU 27 HA -0.08 0.12 0.36 -0.75 4.29 3.93 2jzpA14 GLU 27 HB2 0.03 -0.05 0.05 -0.04 2.09 2.08 2jzpA14 GLU 27 HB3 0.01 0.07 -0.01 -0.04 1.99 2.02 2jzpA14 GLU 27 HG2 0.05 0.05 0.01 -0.04 2.34 2.41 2jzpA14 GLU 27 HG3 0.09 -0.06 0.05 -0.04 2.34 2.38 2jzpA14 GLN 28 H 0.02 0.01 -0.30 -0.55 8.47 7.65 2jzpA14 GLN 28 HA -0.01 0.06 0.32 -0.75 4.36 3.97 2jzpA14 GLN 28 HB2 0.02 -0.01 0.09 -0.04 2.15 2.22 2jzpA14 GLN 28 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 2jzpA14 GLN 28 HG2 0.04 -0.03 0.05 -0.04 2.40 2.42 2jzpA14 GLN 28 HG3 0.04 0.10 -0.25 -0.04 2.39 2.23 2jzpA14 GLN 28 HE21 -0.01 -0.07 0.04 -0.04 6.97 6.89 2jzpA14 GLN 28 HE22 0.02 0.03 -0.00 -0.04 7.69 7.70 2jzpA14 ALA 29 H -0.00 0.64 -0.25 -0.55 8.40 8.24 2jzpA14 ALA 29 HA -0.03 0.03 0.31 -0.75 4.34 3.89 2jzpA14 ALA 29 HB3 0.05 0.02 -0.25 -0.04 1.41 1.19 2jzpA14 THR 30 H -0.23 0.50 -0.27 -0.55 8.28 7.73 2jzpA14 THR 30 HA -0.49 0.03 0.37 -0.75 4.39 3.54 2jzpA14 THR 30 HB -0.29 0.06 0.13 -0.04 4.32 4.18 2jzpA14 THR 30 HG23 -0.34 -0.02 -0.05 -0.04 1.22 0.77 2jzpA14 SER 31 H -0.18 0.61 -0.18 -0.55 8.46 8.17 2jzpA14 SER 31 HA 0.05 -0.01 0.37 -0.75 4.49 4.15 2jzpA14 SER 31 HB2 -0.01 0.04 0.10 -0.04 3.95 4.03 2jzpA14 SER 31 HB3 -0.05 0.15 0.18 -0.04 3.93 4.17 2jzpA14 GLU 32 H -0.25 0.52 -0.17 -0.55 8.60 8.17 2jzpA14 GLU 32 HA -0.14 0.02 0.37 -0.75 4.29 3.79 2jzpA14 GLU 32 HB2 -0.34 0.08 0.13 -0.04 2.09 1.92 2jzpA14 GLU 32 HB3 -0.16 -0.03 0.02 -0.04 1.99 1.78 2jzpA14 GLU 32 HG2 -0.03 0.13 0.03 -0.04 2.34 2.43 2jzpA14 GLU 32 HG3 0.09 -0.02 -0.01 -0.04 2.34 2.37 2jzpA14 ALA 33 H -0.74 0.50 -0.26 -0.55 8.40 7.35 2jzpA14 ALA 33 HA -0.86 0.04 0.40 -0.75 4.34 3.16 2jzpA14 ALA 33 HB3 -0.60 0.04 0.08 -0.04 1.41 0.89 2jzpA14 TYR 34 H -0.53 0.46 -0.17 -0.55 8.29 7.50 2jzpA14 TYR 34 HA -0.45 0.04 0.42 -0.75 4.56 3.82 2jzpA14 TYR 34 HB2 -0.01 0.11 0.11 -0.04 3.06 3.22 2jzpA14 TYR 34 HB3 0.19 -0.04 0.05 -0.04 2.98 3.15 2jzpA14 TYR 34 HD2 -0.06 -0.02 -0.04 -0.04 7.15 6.99 2jzpA14 TYR 34 HE2 -0.01 -0.05 -0.10 -0.04 6.85 6.65 2jzpA14 ALA 35 H -0.03 0.48 -0.19 -0.55 8.40 8.11 2jzpA14 ALA 35 HA 0.09 0.01 0.34 -0.75 4.34 4.02 2jzpA14 ALA 35 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2jzpA14 TYR 36 H -0.02 0.46 -0.34 -0.55 8.29 7.84 2jzpA14 TYR 36 HA 0.06 0.03 0.49 -0.75 4.56 4.39 2jzpA14 TYR 36 HB2 0.14 0.08 0.09 -0.04 3.06 3.33 2jzpA14 TYR 36 HB3 -0.02 0.10 0.09 -0.04 2.98 3.11 2jzpA14 TYR 36 HD2 0.13 0.01 -0.16 -0.04 7.15 7.10 2jzpA14 TYR 36 HE2 0.12 -0.01 -0.08 -0.04 6.85 6.84 2jzpA14 ALA 37 H -0.17 0.42 -0.19 -0.55 8.40 7.91 2jzpA14 ALA 37 HA -0.05 0.07 0.42 -0.75 4.34 4.02 2jzpA14 ALA 37 HB3 -1.46 0.02 0.03 -0.04 1.41 -0.04 2jzpA14 ASP 38 H 0.06 0.54 -0.20 -0.55 8.40 8.26 2jzpA14 ASP 38 HA 0.44 -0.01 0.37 -0.75 4.63 4.68 2jzpA14 ASP 38 HB2 0.34 0.06 0.09 -0.04 2.71 3.16 2jzpA14 ASP 38 HB3 0.14 0.09 0.17 -0.04 2.70 3.06 2jzpA14 THR 39 H -0.00 0.51 -0.22 -0.55 8.28 8.02 2jzpA14 THR 39 HA 0.03 0.02 0.33 -0.75 4.39 4.01 2jzpA14 THR 39 HB -0.03 0.02 0.12 -0.04 4.32 4.39 2jzpA14 THR 39 HG23 -0.28 0.02 0.05 -0.04 1.22 0.98 2jzpA14 LEU 40 H 0.08 0.29 -0.67 -0.55 8.37 7.53 2jzpA14 LEU 40 HA 0.03 0.11 0.74 -0.75 4.35 4.48 2jzpA14 LEU 40 HB2 0.19 0.16 0.03 -0.04 1.64 1.98 2jzpA14 LEU 40 HB3 0.09 -0.08 0.01 -0.04 1.64 1.62 2jzpA14 LEU 40 HG -0.15 -0.02 -0.32 -0.04 1.64 1.11 2jzpA14 LEU 40 HD13 -0.06 0.04 -0.07 -0.04 0.93 0.80 2jzpA14 LEU 40 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.71 2jzpA14 LYS 41 H 0.29 0.33 -0.07 -0.55 8.42 8.42 2jzpA14 LYS 41 HA 0.57 0.24 0.37 -0.75 4.32 4.74 2jzpA14 LYS 41 HB2 0.55 0.07 0.12 -0.04 1.87 2.56 2jzpA14 LYS 41 HB3 0.22 0.02 0.12 -0.04 1.79 2.11 2jzpA14 LYS 41 HG2 0.14 -0.11 -0.31 -0.04 1.46 1.14 2jzpA14 LYS 41 HG3 0.15 0.04 -0.04 -0.04 1.46 1.58 2jzpA14 LYS 41 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 2jzpA14 LYS 41 HD3 -0.11 -0.06 -0.07 -0.04 1.68 1.40 2jzpA14 LYS 41 HE2 -0.48 -0.04 0.00 -0.04 2.99 2.43 2jzpA14 LYS 41 HE3 0.18 0.04 0.01 -0.04 2.99 3.17 2jzpA14 GLN 42 H 0.12 0.25 -0.21 -0.55 8.47 8.08 2jzpA14 GLN 42 HA 0.07 0.04 0.27 -0.75 4.36 3.99 2jzpA14 GLN 42 HB2 0.06 0.01 0.07 -0.04 2.15 2.24 2jzpA14 GLN 42 HB3 0.05 0.06 -0.00 -0.04 2.02 2.08 2jzpA14 GLN 42 HG2 0.03 -0.00 0.00 -0.04 2.40 2.38 2jzpA14 GLN 42 HG3 0.03 0.02 -0.05 -0.04 2.39 2.35 2jzpA14 GLN 42 HE21 0.03 0.04 0.22 -0.04 6.97 7.22 2jzpA14 GLN 42 HE22 0.02 -0.02 0.05 -0.04 7.69 7.70 2jzpA14 ASP 43 H 0.07 0.30 -0.45 -0.55 8.40 7.77 2jzpA14 ASP 43 HA 0.02 0.16 0.82 -0.75 4.63 4.87 2jzpA14 ASP 43 HB2 -0.02 0.04 0.04 -0.04 2.71 2.73 2jzpA14 ASP 43 HB3 -0.04 -0.02 0.11 -0.04 2.70 2.70 2jzpA14 ASN 44 H 0.12 0.29 0.06 -0.55 8.53 8.45 2jzpA14 ASN 44 HA -0.01 0.09 0.86 -0.75 4.76 4.95 2jzpA14 ASN 44 HB2 -0.13 0.15 -0.05 -0.04 2.88 2.81 2jzpA14 ASN 44 HB3 -0.40 -0.18 0.10 -0.04 2.79 2.28 2jzpA14 ASN 44 HD21 -0.04 0.49 0.02 -0.04 7.03 7.46 2jzpA14 ASN 44 HD22 -0.20 -0.04 -0.10 -0.04 7.74 7.36 2jzpA14 GLY 45 H 0.21 0.51 0.21 -0.55 8.43 8.82 2jzpA14 GLY 45 HA2 0.14 0.06 0.34 -0.51 4.01 4.04 2jzpA14 GLY 45 HA3 0.22 -0.07 0.76 -0.51 4.01 4.40 2jzpA14 GLU 46 H 0.06 0.22 0.14 -0.55 8.60 8.47 2jzpA14 GLU 46 HA -0.22 0.09 0.59 -0.75 4.29 3.99 2jzpA14 GLU 46 HB2 -0.36 0.02 0.15 -0.04 2.09 1.86 2jzpA14 GLU 46 HB3 -0.14 0.00 0.12 -0.04 1.99 1.93 2jzpA14 GLU 46 HG2 -0.04 0.05 0.02 -0.04 2.34 2.34 2jzpA14 GLU 46 HG3 -0.11 -0.00 -0.28 -0.04 2.34 1.91 2jzpA14 TRP 47 H -0.94 0.20 0.21 -0.55 7.97 6.89 2jzpA14 TRP 47 HA -0.27 0.22 0.93 -0.75 4.62 4.75 2jzpA14 TRP 47 HB2 -0.56 0.03 -0.16 -0.04 3.23 2.50 2jzpA14 TRP 47 HB3 -1.49 0.04 -0.32 -0.04 3.23 1.42 2jzpA14 TRP 47 HD1 -0.34 0.20 -0.15 -0.04 7.22 6.89 2jzpA14 TRP 47 HE1 0.00 0.05 -0.39 -0.04 10.20 9.81 2jzpA14 TRP 47 HE3 -0.12 0.02 -0.51 -0.04 7.59 6.94 2jzpA14 TRP 47 HZ2 -0.00 0.03 -0.03 -0.04 7.44 7.40 2jzpA14 TRP 47 HZ3 -0.02 -0.03 -0.10 -0.04 7.13 6.94 2jzpA14 TRP 47 HH2 -0.08 -0.02 -0.01 -0.04 7.19 7.03 2jzpA14 THR 48 H 0.10 0.69 0.37 -0.55 8.28 8.89 2jzpA14 THR 48 HA 0.07 0.10 0.83 -0.75 4.39 4.63 2jzpA14 THR 48 HB 0.03 0.03 0.01 -0.04 4.32 4.34 2jzpA14 THR 48 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.11 2jzpA14 VAL 49 H 0.14 0.18 0.18 -0.55 8.24 8.19 2jzpA14 VAL 49 HA 0.08 0.39 0.97 -0.75 4.13 4.82 2jzpA14 VAL 49 HB 0.23 0.01 -0.19 -0.04 2.12 2.13 2jzpA14 VAL 49 HG13 0.26 -0.00 -0.05 -0.04 0.97 1.14 2jzpA14 VAL 49 HG23 0.05 -0.01 -0.23 -0.04 0.95 0.71 2jzpA14 ASP 50 H 0.03 0.30 0.19 -0.55 8.40 8.38 2jzpA14 ASP 50 HA 0.03 0.14 0.84 -0.75 4.63 4.89 2jzpA14 ASP 50 HB2 0.02 0.09 0.04 -0.04 2.71 2.83 2jzpA14 ASP 50 HB3 0.02 -0.10 0.12 -0.04 2.70 2.69 2jzpA14 VAL 51 H 0.02 0.20 0.11 -0.55 8.24 8.03 2jzpA14 VAL 51 HA 0.01 0.15 0.79 -0.75 4.13 4.33 2jzpA14 VAL 51 HB 0.02 -0.00 0.18 -0.04 2.12 2.27 2jzpA14 VAL 51 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 2jzpA14 VAL 51 HG23 0.03 0.02 -0.02 -0.04 0.95 0.95 2jzpA14 ALA 52 H 0.01 0.71 0.37 -0.55 8.40 8.95 2jzpA14 ALA 52 HA 0.02 0.14 0.82 -0.75 4.34 4.56 2jzpA14 ALA 52 HB3 0.02 0.02 -0.07 -0.04 1.41 1.34 2jzpA14 ASP 53 H 0.03 0.21 0.14 -0.55 8.40 8.23 2jzpA14 ASP 53 HA 0.05 0.10 0.34 -0.75 4.63 4.36 2jzpA14 ASP 53 HB2 0.12 0.02 -0.25 -0.04 2.71 2.55 2jzpA14 ASP 53 HB3 0.22 0.06 0.16 -0.04 2.70 3.10 2jzpA14 GLN 54 H -0.03 0.11 -0.21 -0.55 8.47 7.79 2jzpA14 GLN 54 HA -0.07 0.04 0.23 -0.75 4.36 3.80 2jzpA14 GLN 54 HB2 -0.42 0.15 0.00 -0.04 2.15 1.84 2jzpA14 GLN 54 HB3 -0.22 0.02 0.17 -0.04 2.02 1.94 2jzpA14 GLN 54 HG2 -0.05 0.03 0.00 -0.04 2.40 2.34 2jzpA14 GLN 54 HG3 -0.03 -0.12 -0.19 -0.04 2.39 2.01 2jzpA14 GLN 54 HE21 0.08 -0.04 -0.11 -0.04 6.97 6.86 2jzpA14 GLN 54 HE22 0.08 0.02 -0.03 -0.04 7.69 7.72 2jzpA14 GLY 55 H -0.03 0.39 -0.50 -0.55 8.43 7.74 2jzpA14 GLY 55 HA2 0.02 -0.02 0.30 -0.51 4.01 3.80 2jzpA14 GLY 55 HA3 0.22 0.09 0.59 -0.51 4.01 4.40 2jzpA14 TYR 56 H -0.16 0.57 -0.17 -0.55 8.29 7.97 2jzpA14 TYR 56 HA 0.13 0.10 0.61 -0.75 4.56 4.65 2jzpA14 TYR 56 HB2 0.04 -0.04 0.11 -0.04 3.06 3.13 2jzpA14 TYR 56 HB3 0.05 0.03 0.26 -0.04 2.98 3.28 2jzpA14 TYR 56 HD2 0.08 -0.01 0.04 -0.04 7.15 7.22 2jzpA14 TYR 56 HE2 -0.07 -0.07 0.01 -0.04 6.85 6.68 2jzpA14 THR 57 H 0.08 0.37 -0.44 -0.55 8.28 7.74 2jzpA14 THR 57 HA 0.06 0.19 0.71 -0.75 4.39 4.60 2jzpA14 THR 57 HB 0.06 -0.19 -0.22 -0.04 4.32 3.93 2jzpA14 THR 57 HG23 0.03 0.02 -0.07 -0.04 1.22 1.16 2jzpA14 LEU 58 H 0.01 0.75 0.28 -0.55 8.37 8.86 2jzpA14 LEU 58 HA -0.01 0.26 0.99 -0.75 4.35 4.84 2jzpA14 LEU 58 HB2 -0.08 -0.04 0.09 -0.04 1.64 1.57 2jzpA14 LEU 58 HB3 -0.08 -0.00 -0.02 -0.04 1.64 1.49 2jzpA14 LEU 58 HG -0.07 0.03 -0.42 -0.04 1.64 1.14 2jzpA14 LEU 58 HD13 -0.28 -0.00 -0.08 -0.04 0.93 0.52 2jzpA14 LEU 58 HD23 -0.04 0.02 0.02 -0.04 0.89 0.84 2jzpA14 ASN 59 H 0.00 0.53 0.25 -0.55 8.53 8.76 2jzpA14 ASN 59 HA -0.01 0.21 1.07 -0.75 4.76 5.27 2jzpA14 ASN 59 HB2 0.01 -0.06 0.20 -0.04 2.88 2.99 2jzpA14 ASN 59 HB3 0.01 0.07 0.03 -0.04 2.79 2.85 2jzpA14 ASN 59 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.92 2jzpA14 ASN 59 HD22 0.01 -0.02 -0.10 -0.04 7.74 7.59 2jzpA14 ILE 60 H -0.05 0.69 0.21 -0.55 8.25 8.55 2jzpA14 ILE 60 HA -0.02 0.23 0.85 -0.75 4.18 4.49 2jzpA14 ILE 60 HB -0.17 0.08 0.16 -0.04 1.89 1.92 2jzpA14 ILE 60 HG12 -0.15 -0.06 -0.17 -0.04 1.49 1.06 2jzpA14 ILE 60 HG13 -0.13 -0.00 -0.15 -0.04 1.21 0.89 2jzpA14 ILE 60 HG23 -0.53 -0.02 -0.20 -0.04 0.93 0.15 2jzpA14 ILE 60 HD13 -0.36 -0.01 -0.12 -0.04 0.88 0.34 2jzpA14 GLN 61 H 0.01 0.65 0.37 -0.55 8.47 8.95 2jzpA14 GLN 61 HA 0.07 0.25 1.05 -0.75 4.36 4.98 2jzpA14 GLN 61 HB2 0.03 -0.06 -0.08 -0.04 2.15 2.00 2jzpA14 GLN 61 HB3 0.04 -0.04 0.07 -0.04 2.02 2.06 2jzpA14 GLN 61 HG2 0.09 0.10 -0.13 -0.04 2.40 2.42 2jzpA14 GLN 61 HG3 0.10 0.13 0.10 -0.04 2.39 2.68 2jzpA14 GLN 61 HE21 0.07 0.09 -0.06 -0.04 6.97 7.03 2jzpA14 GLN 61 HE22 0.05 -0.05 -0.03 -0.04 7.69 7.61 2jzpA14 PHE 62 H 0.34 0.65 0.30 -0.55 8.34 9.07 2jzpA14 PHE 62 HA 0.20 0.18 0.78 -0.75 4.62 5.03 2jzpA14 PHE 62 HB2 0.14 -0.16 0.24 -0.04 3.15 3.32 2jzpA14 PHE 62 HB3 0.17 0.05 0.06 -0.04 3.06 3.30 2jzpA14 PHE 62 HD2 0.01 0.16 -0.35 -0.04 7.28 7.06 2jzpA14 PHE 62 HE2 -0.03 0.02 -0.22 -0.04 7.38 7.10 2jzpA14 PHE 62 HZ 0.02 0.01 -0.11 -0.04 7.32 7.21 2jzpA14 ALA 63 H 0.18 0.74 0.29 -0.55 8.40 9.06 2jzpA14 ALA 63 HA 0.09 0.12 0.65 -0.75 4.34 4.44 2jzpA14 ALA 63 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 2jzpA14 GLY 64 H 0.25 0.10 0.03 -0.55 8.43 8.26 2jzpA14 GLY 64 HA2 0.15 0.22 0.20 -0.51 4.01 4.07 2jzpA14 GLY 64 HA3 0.09 0.15 0.47 -0.51 4.01 4.21