============================================================================= 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 5.744 1.083 -6.217 -99.200 -91.000 PHE 22 1.000 -7.877 -0.441 -4.461 -99.200 -91.000 PHE 26 1.000 -14.728 0.533 6.067 -99.200 -91.000 TYR 34 0.840 -6.067 -4.559 3.587 -99.200 -91.000 TYR 36 0.840 -3.426 -1.698 -7.593 -99.200 -91.000 TRP 47 1.040 1.719 -5.535 0.836 -99.200 -91.000 TRP6 47 1.020 -0.151 -5.850 2.311 -99.200 -91.000 TYR 56 0.840 -14.801 7.183 4.249 -99.200 -91.000 PHE 62 1.000 4.574 -2.480 -2.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA3 MET 1 HA 0.01 -0.08 0.15 -0.75 4.52 3.85 2jzpA3 MET 1 HB2 0.01 0.01 0.09 -0.04 2.15 2.22 2jzpA3 MET 1 HB3 0.01 -0.01 0.11 -0.04 2.03 2.10 2jzpA3 MET 1 HG2 0.01 -0.02 0.03 -0.04 2.63 2.61 2jzpA3 MET 1 HG3 0.01 -0.00 0.04 -0.04 2.56 2.57 2jzpA3 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2jzpA3 GLU 2 H 0.02 0.19 0.01 -0.55 8.60 8.28 2jzpA3 GLU 2 HA 0.02 -0.00 0.53 -0.75 4.29 4.09 2jzpA3 GLU 2 HB2 0.02 0.12 -0.07 -0.04 2.09 2.12 2jzpA3 GLU 2 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 2jzpA3 GLU 2 HG2 0.05 0.12 -0.21 -0.04 2.34 2.27 2jzpA3 GLU 2 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 2jzpA3 GLU 3 H 0.03 0.13 0.10 -0.55 8.60 8.31 2jzpA3 GLU 3 HA 0.05 0.06 0.64 -0.75 4.29 4.29 2jzpA3 GLU 3 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 2jzpA3 GLU 3 HB3 0.03 0.01 0.16 -0.04 1.99 2.16 2jzpA3 GLU 3 HG2 0.02 0.01 -0.03 -0.04 2.34 2.29 2jzpA3 GLU 3 HG3 0.03 -0.06 -0.17 -0.04 2.34 2.10 2jzpA3 VAL 4 H 0.06 0.67 0.35 -0.55 8.24 8.78 2jzpA3 VAL 4 HA 0.16 0.19 0.81 -0.75 4.13 4.55 2jzpA3 VAL 4 HB 0.23 0.01 0.02 -0.04 2.12 2.34 2jzpA3 VAL 4 HG13 0.23 0.01 -0.13 -0.04 0.97 1.04 2jzpA3 VAL 4 HG23 -0.03 -0.03 -0.21 -0.04 0.95 0.64 2jzpA3 THR 5 H 0.20 0.24 0.04 -0.55 8.28 8.22 2jzpA3 THR 5 HA 0.02 0.28 0.92 -0.75 4.39 4.87 2jzpA3 THR 5 HB 0.02 -0.01 0.14 -0.04 4.32 4.43 2jzpA3 THR 5 HG23 -0.02 -0.00 -0.12 -0.04 1.22 1.03 2jzpA3 ILE 6 H 0.01 0.68 0.24 -0.55 8.25 8.62 2jzpA3 ILE 6 HA 0.02 0.30 0.96 -0.75 4.18 4.71 2jzpA3 ILE 6 HB -0.11 -0.06 0.04 -0.04 1.89 1.71 2jzpA3 ILE 6 HG12 -0.30 0.05 -0.09 -0.04 1.49 1.10 2jzpA3 ILE 6 HG13 -0.20 -0.09 -0.17 -0.04 1.21 0.71 2jzpA3 ILE 6 HG23 -0.21 0.01 -0.25 -0.04 0.93 0.44 2jzpA3 ILE 6 HD13 -0.68 0.00 -0.11 -0.04 0.88 0.04 2jzpA3 LYS 7 H 0.01 0.69 0.39 -0.55 8.42 8.96 2jzpA3 LYS 7 HA -0.02 0.13 0.93 -0.75 4.32 4.61 2jzpA3 LYS 7 HB2 -0.02 0.00 0.10 -0.04 1.87 1.92 2jzpA3 LYS 7 HB3 -0.01 -0.04 0.20 -0.04 1.79 1.90 2jzpA3 LYS 7 HG2 -0.04 -0.04 -0.26 -0.04 1.46 1.08 2jzpA3 LYS 7 HG3 -0.05 0.12 0.07 -0.04 1.46 1.56 2jzpA3 LYS 7 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.55 2jzpA3 LYS 7 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 2jzpA3 LYS 7 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2jzpA3 LYS 7 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2jzpA3 ALA 8 H -0.01 0.80 0.35 -0.55 8.40 8.99 2jzpA3 ALA 8 HA -0.09 0.18 1.00 -0.75 4.34 4.67 2jzpA3 ALA 8 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.29 2jzpA3 ASN 9 H -0.08 0.75 0.37 -0.55 8.53 9.03 2jzpA3 ASN 9 HA -0.06 0.10 0.89 -0.75 4.76 4.94 2jzpA3 ASN 9 HB2 -0.05 -0.06 0.31 -0.04 2.88 3.04 2jzpA3 ASN 9 HB3 -0.04 0.03 0.07 -0.04 2.79 2.81 2jzpA3 ASN 9 HD21 -0.04 0.05 -0.07 -0.04 7.03 6.93 2jzpA3 ASN 9 HD22 -0.02 -0.04 -0.07 -0.04 7.74 7.56 2jzpA3 LEU 10 H -0.09 0.72 0.39 -0.55 8.37 8.84 2jzpA3 LEU 10 HA -0.16 0.21 0.89 -0.75 4.35 4.54 2jzpA3 LEU 10 HB2 -0.14 0.03 0.06 -0.04 1.64 1.54 2jzpA3 LEU 10 HB3 -0.20 -0.03 -0.09 -0.04 1.64 1.28 2jzpA3 LEU 10 HG -0.12 -0.03 -0.43 -0.04 1.64 1.02 2jzpA3 LEU 10 HD13 0.08 0.00 -0.20 -0.04 0.93 0.77 2jzpA3 LEU 10 HD23 -0.08 0.00 -0.13 -0.04 0.89 0.64 2jzpA3 ILE 11 H -0.08 0.62 0.25 -0.55 8.25 8.49 2jzpA3 ILE 11 HA -0.03 0.13 1.06 -0.75 4.18 4.59 2jzpA3 ILE 11 HB 0.03 -0.02 0.21 -0.04 1.89 2.07 2jzpA3 ILE 11 HG12 0.01 -0.01 -0.06 -0.04 1.49 1.38 2jzpA3 ILE 11 HG13 -0.02 0.00 -0.21 -0.04 1.21 0.94 2jzpA3 ILE 11 HG23 0.07 0.03 -0.06 -0.04 0.93 0.93 2jzpA3 ILE 11 HD13 -0.04 -0.01 -0.25 -0.04 0.88 0.55 2jzpA3 PHE 12 H 0.15 0.59 0.22 -0.55 8.34 8.75 2jzpA3 PHE 12 HA 0.24 0.06 0.66 -0.75 4.62 4.82 2jzpA3 PHE 12 HB2 0.03 0.00 0.07 -0.04 3.15 3.21 2jzpA3 PHE 12 HB3 -0.04 -0.13 0.07 -0.04 3.06 2.91 2jzpA3 PHE 12 HD2 -0.30 -0.04 -0.23 -0.04 7.28 6.67 2jzpA3 PHE 12 HE2 -0.14 0.04 -0.14 -0.04 7.38 7.10 2jzpA3 PHE 12 HZ 0.02 0.02 -0.09 -0.04 7.32 7.22 2jzpA3 ALA 13 H 0.28 0.15 0.15 -0.55 8.40 8.43 2jzpA3 ALA 13 HA 0.15 0.19 0.39 -0.75 4.34 4.31 2jzpA3 ALA 13 HB3 0.14 0.04 -0.15 -0.04 1.41 1.40 2jzpA3 ASN 14 H 0.10 -0.03 -0.20 -0.55 8.53 7.85 2jzpA3 ASN 14 HA 0.02 0.12 0.37 -0.75 4.76 4.52 2jzpA3 ASN 14 HB2 -0.08 0.02 0.08 -0.04 2.88 2.86 2jzpA3 ASN 14 HB3 -0.06 -0.10 -0.01 -0.04 2.79 2.58 2jzpA3 ASN 14 HD21 -0.07 -0.06 -0.10 -0.04 7.03 6.76 2jzpA3 ASN 14 HD22 -0.05 0.02 -0.02 -0.04 7.74 7.65 2jzpA3 GLY 15 H 0.13 0.22 -0.54 -0.55 8.43 7.69 2jzpA3 GLY 15 HA2 0.07 0.06 0.23 -0.51 4.01 3.87 2jzpA3 GLY 15 HA3 0.05 0.14 0.72 -0.51 4.01 4.41 2jzpA3 SER 16 H 0.13 -0.05 -0.08 -0.55 8.46 7.92 2jzpA3 SER 16 HA 0.12 0.16 0.62 -0.75 4.49 4.63 2jzpA3 SER 16 HB2 0.22 0.08 0.11 -0.04 3.95 4.32 2jzpA3 SER 16 HB3 0.07 0.04 0.04 -0.04 3.93 4.05 2jzpA3 THR 17 H 0.16 0.23 0.26 -0.55 8.28 8.38 2jzpA3 THR 17 HA 0.01 0.19 0.97 -0.75 4.39 4.80 2jzpA3 THR 17 HB 0.01 0.02 0.09 -0.04 4.32 4.39 2jzpA3 THR 17 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 2jzpA3 GLN 18 H -0.09 0.77 0.42 -0.55 8.47 9.03 2jzpA3 GLN 18 HA 0.04 0.08 0.69 -0.75 4.36 4.42 2jzpA3 GLN 18 HB2 0.19 0.02 -0.20 -0.04 2.15 2.12 2jzpA3 GLN 18 HB3 -0.15 -0.02 -0.01 -0.04 2.02 1.81 2jzpA3 GLN 18 HG2 0.07 0.07 -0.09 -0.04 2.40 2.41 2jzpA3 GLN 18 HG3 0.12 0.01 0.09 -0.04 2.39 2.57 2jzpA3 GLN 18 HE21 0.24 0.00 -0.01 -0.04 6.97 7.16 2jzpA3 GLN 18 HE22 0.28 -0.00 -0.04 -0.04 7.69 7.89 2jzpA3 THR 19 H -0.01 0.23 0.23 -0.55 8.28 8.18 2jzpA3 THR 19 HA -0.06 0.25 1.10 -0.75 4.39 4.93 2jzpA3 THR 19 HB -0.04 -0.01 0.10 -0.04 4.32 4.33 2jzpA3 THR 19 HG23 -0.05 0.01 0.01 -0.04 1.22 1.15 2jzpA3 ALA 20 H -0.10 0.63 0.39 -0.55 8.40 8.77 2jzpA3 ALA 20 HA -0.26 0.12 0.73 -0.75 4.34 4.17 2jzpA3 ALA 20 HB3 -0.47 0.02 -0.01 -0.04 1.41 0.91 2jzpA3 GLU 21 H -0.50 0.26 0.18 -0.55 8.60 7.99 2jzpA3 GLU 21 HA -0.14 0.22 0.98 -0.75 4.29 4.60 2jzpA3 GLU 21 HB2 -0.19 -0.02 0.04 -0.04 2.09 1.87 2jzpA3 GLU 21 HB3 -0.12 0.03 -0.08 -0.04 1.99 1.78 2jzpA3 GLU 21 HG2 -0.09 0.05 -0.13 -0.04 2.34 2.14 2jzpA3 GLU 21 HG3 -0.13 -0.09 -0.43 -0.04 2.34 1.65 2jzpA3 PHE 22 H 0.03 0.80 0.31 -0.55 8.34 8.92 2jzpA3 PHE 22 HA -0.11 0.10 0.90 -0.75 4.62 4.76 2jzpA3 PHE 22 HB2 -0.17 0.03 0.14 -0.04 3.15 3.10 2jzpA3 PHE 22 HB3 -0.13 -0.02 0.06 -0.04 3.06 2.92 2jzpA3 PHE 22 HD2 -0.16 0.05 -0.12 -0.04 7.28 7.02 2jzpA3 PHE 22 HE2 -0.20 0.02 -0.17 -0.04 7.38 6.98 2jzpA3 PHE 22 HZ -0.75 0.01 -0.09 -0.04 7.32 6.44 2jzpA3 GLN 23 H -0.02 0.20 0.22 -0.55 8.47 8.33 2jzpA3 GLN 23 HA 0.01 0.39 1.05 -0.75 4.36 5.06 2jzpA3 GLN 23 HB2 -0.03 -0.01 0.06 -0.04 2.15 2.13 2jzpA3 GLN 23 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.05 2jzpA3 GLN 23 HG2 -0.02 0.07 -0.03 -0.04 2.40 2.38 2jzpA3 GLN 23 HG3 -0.06 -0.07 -0.32 -0.04 2.39 1.90 2jzpA3 GLN 23 HE21 -0.08 0.01 -0.06 -0.04 6.97 6.81 2jzpA3 GLN 23 HE22 -0.05 0.01 -0.04 -0.04 7.69 7.57 2jzpA3 GLY 24 H 0.02 0.43 0.33 -0.55 8.43 8.67 2jzpA3 GLY 24 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 2jzpA3 GLY 24 HA3 0.02 0.13 0.82 -0.51 4.01 4.47 2jzpA3 THR 25 H 0.03 0.12 0.18 -0.55 8.28 8.05 2jzpA3 THR 25 HA 0.06 0.21 0.75 -0.75 4.39 4.66 2jzpA3 THR 25 HB 0.07 -0.01 0.20 -0.04 4.32 4.54 2jzpA3 THR 25 HG23 0.04 0.06 0.08 -0.04 1.22 1.36 2jzpA3 PHE 26 H 0.18 0.23 0.16 -0.55 8.34 8.36 2jzpA3 PHE 26 HA -0.07 0.14 0.30 -0.75 4.62 4.23 2jzpA3 PHE 26 HB2 -0.06 0.06 0.15 -0.04 3.15 3.26 2jzpA3 PHE 26 HB3 -0.04 -0.03 0.11 -0.04 3.06 3.05 2jzpA3 PHE 26 HD2 -0.13 -0.02 -0.13 -0.04 7.28 6.95 2jzpA3 PHE 26 HE2 -0.22 0.03 -0.04 -0.04 7.38 7.10 2jzpA3 PHE 26 HZ -0.13 0.03 0.05 -0.04 7.32 7.22 2jzpA3 GLU 27 H 0.16 0.09 -0.11 -0.55 8.60 8.19 2jzpA3 GLU 27 HA 0.11 0.12 0.33 -0.75 4.29 4.10 2jzpA3 GLU 27 HB2 0.06 -0.07 0.04 -0.04 2.09 2.07 2jzpA3 GLU 27 HB3 0.06 0.07 -0.03 -0.04 1.99 2.05 2jzpA3 GLU 27 HG2 0.09 -0.06 0.06 -0.04 2.34 2.39 2jzpA3 GLU 27 HG3 0.05 0.06 0.02 -0.04 2.34 2.43 2jzpA3 GLN 28 H 0.03 -0.01 -0.36 -0.55 8.47 7.58 2jzpA3 GLN 28 HA 0.01 0.09 0.40 -0.75 4.36 4.11 2jzpA3 GLN 28 HB2 0.02 -0.02 0.11 -0.04 2.15 2.22 2jzpA3 GLN 28 HB3 0.01 -0.03 0.14 -0.04 2.02 2.10 2jzpA3 GLN 28 HG2 0.02 0.08 -0.18 -0.04 2.40 2.29 2jzpA3 GLN 28 HG3 0.02 0.02 0.03 -0.04 2.39 2.43 2jzpA3 GLN 28 HE21 0.04 0.01 0.03 -0.04 6.97 7.00 2jzpA3 GLN 28 HE22 0.02 0.01 0.06 -0.04 7.69 7.74 2jzpA3 ALA 29 H -0.04 0.57 -0.19 -0.55 8.40 8.19 2jzpA3 ALA 29 HA -0.00 0.02 0.19 -0.75 4.34 3.79 2jzpA3 ALA 29 HB3 -0.09 0.02 -0.24 -0.04 1.41 1.06 2jzpA3 THR 30 H -0.21 0.40 -0.48 -0.55 8.28 7.44 2jzpA3 THR 30 HA -0.51 0.04 0.37 -0.75 4.39 3.54 2jzpA3 THR 30 HB -0.09 0.07 0.14 -0.04 4.32 4.40 2jzpA3 THR 30 HG23 0.02 -0.02 -0.10 -0.04 1.22 1.07 2jzpA3 SER 31 H -0.08 0.52 -0.05 -0.55 8.46 8.30 2jzpA3 SER 31 HA 0.10 0.00 0.38 -0.75 4.49 4.21 2jzpA3 SER 31 HB2 0.04 0.03 0.16 -0.04 3.95 4.14 2jzpA3 SER 31 HB3 -0.00 0.11 0.21 -0.04 3.93 4.21 2jzpA3 GLU 32 H -0.13 0.58 -0.19 -0.55 8.60 8.31 2jzpA3 GLU 32 HA -0.02 0.02 0.33 -0.75 4.29 3.87 2jzpA3 GLU 32 HB2 0.03 0.08 0.06 -0.04 2.09 2.21 2jzpA3 GLU 32 HB3 0.26 -0.02 0.02 -0.04 1.99 2.20 2jzpA3 GLU 32 HG2 0.08 -0.03 -0.01 -0.04 2.34 2.34 2jzpA3 GLU 32 HG3 0.02 0.08 0.01 -0.04 2.34 2.41 2jzpA3 ALA 33 H -0.75 0.51 -0.25 -0.55 8.40 7.37 2jzpA3 ALA 33 HA -1.92 0.01 0.33 -0.75 4.34 2.00 2jzpA3 ALA 33 HB3 -0.97 0.04 0.04 -0.04 1.41 0.48 2jzpA3 TYR 34 H -0.54 0.47 -0.18 -0.55 8.29 7.49 2jzpA3 TYR 34 HA -0.44 0.04 0.37 -0.75 4.56 3.78 2jzpA3 TYR 34 HB2 -0.01 0.10 0.10 -0.04 3.06 3.20 2jzpA3 TYR 34 HB3 0.17 -0.04 0.03 -0.04 2.98 3.10 2jzpA3 TYR 34 HD2 -0.22 -0.03 -0.09 -0.04 7.15 6.76 2jzpA3 TYR 34 HE2 -0.08 -0.04 -0.12 -0.04 6.85 6.57 2jzpA3 ALA 35 H -0.00 0.49 -0.21 -0.55 8.40 8.13 2jzpA3 ALA 35 HA 0.15 0.00 0.36 -0.75 4.34 4.10 2jzpA3 ALA 35 HB3 0.08 0.03 0.09 -0.04 1.41 1.58 2jzpA3 TYR 36 H 0.08 0.59 -0.17 -0.55 8.29 8.24 2jzpA3 TYR 36 HA 0.10 0.01 0.32 -0.75 4.56 4.23 2jzpA3 TYR 36 HB2 0.24 0.10 0.09 -0.04 3.06 3.44 2jzpA3 TYR 36 HB3 0.02 0.12 0.04 -0.04 2.98 3.12 2jzpA3 TYR 36 HD2 0.15 0.01 -0.16 -0.04 7.15 7.11 2jzpA3 TYR 36 HE2 0.05 -0.01 -0.06 -0.04 6.85 6.79 2jzpA3 ALA 37 H -0.04 0.34 -0.41 -0.55 8.40 7.74 2jzpA3 ALA 37 HA 0.06 0.05 0.50 -0.75 4.34 4.20 2jzpA3 ALA 37 HB3 -1.09 0.03 0.01 -0.04 1.41 0.32 2jzpA3 ASP 38 H 0.25 0.60 -0.04 -0.55 8.40 8.66 2jzpA3 ASP 38 HA 0.62 -0.00 0.39 -0.75 4.63 4.88 2jzpA3 ASP 38 HB2 0.47 0.05 0.11 -0.04 2.71 3.30 2jzpA3 ASP 38 HB3 0.23 0.08 0.18 -0.04 2.70 3.15 2jzpA3 THR 39 H 0.13 0.65 -0.19 -0.55 8.28 8.33 2jzpA3 THR 39 HA 0.08 0.04 0.31 -0.75 4.39 4.07 2jzpA3 THR 39 HB 0.04 0.02 0.07 -0.04 4.32 4.41 2jzpA3 THR 39 HG23 -0.10 0.02 -0.04 -0.04 1.22 1.06 2jzpA3 LEU 40 H 0.22 0.36 -0.69 -0.55 8.37 7.71 2jzpA3 LEU 40 HA 0.07 0.09 0.76 -0.75 4.35 4.51 2jzpA3 LEU 40 HB2 0.41 0.20 0.10 -0.04 1.64 2.31 2jzpA3 LEU 40 HB3 0.12 -0.11 0.06 -0.04 1.64 1.67 2jzpA3 LEU 40 HG -0.04 0.06 -0.14 -0.04 1.64 1.48 2jzpA3 LEU 40 HD13 0.19 -0.01 -0.04 -0.04 0.93 1.03 2jzpA3 LEU 40 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2jzpA3 LYS 41 H 0.36 0.32 -0.05 -0.55 8.42 8.50 2jzpA3 LYS 41 HA 0.49 0.20 0.35 -0.75 4.32 4.61 2jzpA3 LYS 41 HB2 0.58 0.04 0.13 -0.04 1.87 2.58 2jzpA3 LYS 41 HB3 0.21 0.08 0.05 -0.04 1.79 2.09 2jzpA3 LYS 41 HG2 0.06 -0.11 -0.27 -0.04 1.46 1.10 2jzpA3 LYS 41 HG3 0.14 0.10 -0.03 -0.04 1.46 1.62 2jzpA3 LYS 41 HD2 -0.51 -0.10 -0.00 -0.04 1.69 1.04 2jzpA3 LYS 41 HD3 -0.25 -0.01 -0.02 -0.04 1.68 1.36 2jzpA3 LYS 41 HE2 -0.16 -0.02 -0.02 -0.04 2.99 2.75 2jzpA3 LYS 41 HE3 0.02 0.07 -0.04 -0.04 2.99 3.01 2jzpA3 GLN 42 H 0.11 0.17 -0.52 -0.55 8.47 7.69 2jzpA3 GLN 42 HA 0.05 0.11 0.55 -0.75 4.36 4.32 2jzpA3 GLN 42 HB2 0.05 0.03 0.03 -0.04 2.15 2.21 2jzpA3 GLN 42 HB3 0.03 0.03 -0.01 -0.04 2.02 2.03 2jzpA3 GLN 42 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.36 2jzpA3 GLN 42 HG3 0.02 0.01 -0.01 -0.04 2.39 2.36 2jzpA3 GLN 42 HE21 0.01 -0.00 0.03 -0.04 6.97 6.96 2jzpA3 GLN 42 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2jzpA3 ASP 43 H 0.03 0.26 -0.13 -0.55 8.40 8.02 2jzpA3 ASP 43 HA -0.01 0.18 0.76 -0.75 4.63 4.80 2jzpA3 ASP 43 HB2 -0.02 -0.02 0.02 -0.04 2.71 2.64 2jzpA3 ASP 43 HB3 -0.06 0.04 0.07 -0.04 2.70 2.72 2jzpA3 ASN 44 H 0.01 0.33 0.04 -0.55 8.53 8.36 2jzpA3 ASN 44 HA -0.08 0.07 0.69 -0.75 4.76 4.69 2jzpA3 ASN 44 HB2 -0.27 0.15 -0.03 -0.04 2.88 2.69 2jzpA3 ASN 44 HB3 -0.46 -0.14 0.08 -0.04 2.79 2.22 2jzpA3 ASN 44 HD21 -0.14 0.49 0.13 -0.04 7.03 7.48 2jzpA3 ASN 44 HD22 -0.22 -0.05 -0.01 -0.04 7.74 7.42 2jzpA3 GLY 45 H 0.11 0.27 -0.14 -0.55 8.43 8.12 2jzpA3 GLY 45 HA2 0.07 0.08 0.32 -0.51 4.01 3.97 2jzpA3 GLY 45 HA3 0.10 0.05 0.70 -0.51 4.01 4.35 2jzpA3 GLU 46 H 0.03 0.17 0.13 -0.55 8.60 8.38 2jzpA3 GLU 46 HA -0.21 0.04 0.43 -0.75 4.29 3.81 2jzpA3 GLU 46 HB2 -0.26 0.01 0.16 -0.04 2.09 1.95 2jzpA3 GLU 46 HB3 -0.11 -0.01 0.14 -0.04 1.99 1.98 2jzpA3 GLU 46 HG2 0.00 0.06 -0.04 -0.04 2.34 2.32 2jzpA3 GLU 46 HG3 -0.02 0.01 -0.33 -0.04 2.34 1.95 2jzpA3 TRP 47 H -0.56 0.22 0.24 -0.55 7.97 7.31 2jzpA3 TRP 47 HA -0.07 0.20 0.92 -0.75 4.62 4.91 2jzpA3 TRP 47 HB2 -0.42 0.05 -0.07 -0.04 3.23 2.75 2jzpA3 TRP 47 HB3 -0.69 0.01 -0.17 -0.04 3.23 2.35 2jzpA3 TRP 47 HD1 0.02 0.12 -0.18 -0.04 7.22 7.14 2jzpA3 TRP 47 HE1 0.06 -0.01 -0.58 -0.04 10.20 9.62 2jzpA3 TRP 47 HE3 -0.10 0.03 -0.66 -0.04 7.59 6.82 2jzpA3 TRP 47 HZ2 0.02 0.04 -0.00 -0.04 7.44 7.46 2jzpA3 TRP 47 HZ3 -0.14 -0.03 -0.12 -0.04 7.13 6.81 2jzpA3 TRP 47 HH2 -0.16 -0.02 -0.03 -0.04 7.19 6.93 2jzpA3 THR 48 H 0.19 0.74 0.40 -0.55 8.28 9.07 2jzpA3 THR 48 HA 0.20 0.13 0.85 -0.75 4.39 4.82 2jzpA3 THR 48 HB 0.07 -0.01 0.09 -0.04 4.32 4.43 2jzpA3 THR 48 HG23 0.04 0.00 -0.11 -0.04 1.22 1.11 2jzpA3 VAL 49 H 0.14 0.27 0.21 -0.55 8.24 8.30 2jzpA3 VAL 49 HA 0.02 0.38 0.79 -0.75 4.13 4.57 2jzpA3 VAL 49 HB -0.05 0.06 -0.17 -0.04 2.12 1.93 2jzpA3 VAL 49 HG13 0.26 -0.01 -0.11 -0.04 0.97 1.08 2jzpA3 VAL 49 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.69 2jzpA3 ASP 50 H 0.01 0.37 0.23 -0.55 8.40 8.45 2jzpA3 ASP 50 HA 0.04 0.16 0.88 -0.75 4.63 4.96 2jzpA3 ASP 50 HB2 0.02 0.05 0.00 -0.04 2.71 2.74 2jzpA3 ASP 50 HB3 0.01 -0.06 0.04 -0.04 2.70 2.65 2jzpA3 VAL 51 H 0.03 0.21 0.12 -0.55 8.24 8.06 2jzpA3 VAL 51 HA 0.00 0.21 0.99 -0.75 4.13 4.58 2jzpA3 VAL 51 HB 0.05 0.01 -0.01 -0.04 2.12 2.14 2jzpA3 VAL 51 HG13 0.05 -0.00 0.08 -0.04 0.97 1.06 2jzpA3 VAL 51 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 2jzpA3 ALA 52 H 0.00 0.77 0.30 -0.55 8.40 8.93 2jzpA3 ALA 52 HA 0.03 0.14 0.78 -0.75 4.34 4.53 2jzpA3 ALA 52 HB3 0.01 0.01 -0.03 -0.04 1.41 1.35 2jzpA3 ASP 53 H 0.04 0.21 0.14 -0.55 8.40 8.24 2jzpA3 ASP 53 HA 0.07 0.10 0.37 -0.75 4.63 4.41 2jzpA3 ASP 53 HB2 0.08 0.00 -0.11 -0.04 2.71 2.65 2jzpA3 ASP 53 HB3 0.11 0.07 0.19 -0.04 2.70 3.02 2jzpA3 GLN 54 H 0.07 0.11 -0.14 -0.55 8.47 7.97 2jzpA3 GLN 54 HA 0.07 0.05 0.21 -0.75 4.36 3.94 2jzpA3 GLN 54 HB2 0.23 0.10 -0.17 -0.04 2.15 2.27 2jzpA3 GLN 54 HB3 0.13 0.03 0.15 -0.04 2.02 2.30 2jzpA3 GLN 54 HG2 0.06 0.03 0.04 -0.04 2.40 2.49 2jzpA3 GLN 54 HG3 0.07 -0.09 -0.04 -0.04 2.39 2.29 2jzpA3 GLN 54 HE21 0.07 -0.04 -0.09 -0.04 6.97 6.87 2jzpA3 GLN 54 HE22 0.05 0.03 -0.03 -0.04 7.69 7.70 2jzpA3 GLY 55 H 0.07 0.39 -0.82 -0.55 8.43 7.52 2jzpA3 GLY 55 HA2 0.01 -0.03 0.24 -0.51 4.01 3.72 2jzpA3 GLY 55 HA3 0.11 0.13 0.72 -0.51 4.01 4.46 2jzpA3 TYR 56 H 0.13 0.56 0.11 -0.55 8.29 8.53 2jzpA3 TYR 56 HA -0.07 0.06 0.59 -0.75 4.56 4.38 2jzpA3 TYR 56 HB2 0.00 0.07 0.19 -0.04 3.06 3.28 2jzpA3 TYR 56 HB3 -0.02 0.03 0.25 -0.04 2.98 3.20 2jzpA3 TYR 56 HD2 0.02 0.15 0.05 -0.04 7.15 7.33 2jzpA3 TYR 56 HE2 0.06 -0.04 -0.01 -0.04 6.85 6.82 2jzpA3 THR 57 H 0.02 0.37 -0.18 -0.55 8.28 7.94 2jzpA3 THR 57 HA -0.02 0.28 0.96 -0.75 4.39 4.86 2jzpA3 THR 57 HB 0.02 -0.16 -0.16 -0.04 4.32 3.98 2jzpA3 THR 57 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.05 2jzpA3 LEU 58 H -0.07 0.80 0.38 -0.55 8.37 8.93 2jzpA3 LEU 58 HA -0.07 0.27 1.02 -0.75 4.35 4.83 2jzpA3 LEU 58 HB2 -0.19 -0.00 0.14 -0.04 1.64 1.55 2jzpA3 LEU 58 HB3 -0.18 -0.02 -0.02 -0.04 1.64 1.39 2jzpA3 LEU 58 HG -0.20 0.01 -0.28 -0.04 1.64 1.13 2jzpA3 LEU 58 HD13 -0.49 -0.01 -0.11 -0.04 0.93 0.28 2jzpA3 LEU 58 HD23 -0.09 0.01 -0.07 -0.04 0.89 0.70 2jzpA3 ASN 59 H -0.04 0.58 0.25 -0.55 8.53 8.78 2jzpA3 ASN 59 HA -0.06 0.19 1.02 -0.75 4.76 5.15 2jzpA3 ASN 59 HB2 -0.01 -0.08 0.20 -0.04 2.88 2.95 2jzpA3 ASN 59 HB3 -0.02 0.06 0.04 -0.04 2.79 2.83 2jzpA3 ASN 59 HD21 -0.00 -0.01 -0.09 -0.04 7.03 6.88 2jzpA3 ASN 59 HD22 -0.00 -0.04 -0.14 -0.04 7.74 7.52 2jzpA3 ILE 60 H -0.13 0.70 0.25 -0.55 8.25 8.52 2jzpA3 ILE 60 HA -0.15 0.23 0.95 -0.75 4.18 4.45 2jzpA3 ILE 60 HB -0.30 0.01 0.15 -0.04 1.89 1.70 2jzpA3 ILE 60 HG12 -0.32 -0.03 -0.12 -0.04 1.49 0.97 2jzpA3 ILE 60 HG13 -0.23 -0.03 -0.14 -0.04 1.21 0.77 2jzpA3 ILE 60 HG23 -0.77 -0.00 -0.12 -0.04 0.93 0.00 2jzpA3 ILE 60 HD13 -0.41 -0.01 -0.14 -0.04 0.88 0.27 2jzpA3 GLN 61 H -0.06 0.69 0.34 -0.55 8.47 8.90 2jzpA3 GLN 61 HA 0.00 0.19 0.99 -0.75 4.36 4.79 2jzpA3 GLN 61 HB2 0.03 -0.07 0.06 -0.04 2.15 2.14 2jzpA3 GLN 61 HB3 0.06 0.12 -0.02 -0.04 2.02 2.13 2jzpA3 GLN 61 HG2 0.02 0.05 -0.05 -0.04 2.40 2.38 2jzpA3 GLN 61 HG3 -0.00 -0.05 -0.40 -0.04 2.39 1.90 2jzpA3 GLN 61 HE21 0.06 0.10 -0.05 -0.04 6.97 7.04 2jzpA3 GLN 61 HE22 0.04 -0.02 -0.06 -0.04 7.69 7.61 2jzpA3 PHE 62 H 0.25 0.65 0.31 -0.55 8.34 9.01 2jzpA3 PHE 62 HA 0.26 0.16 0.83 -0.75 4.62 5.11 2jzpA3 PHE 62 HB2 0.20 -0.20 0.25 -0.04 3.15 3.36 2jzpA3 PHE 62 HB3 0.20 0.06 0.09 -0.04 3.06 3.36 2jzpA3 PHE 62 HD2 0.15 0.22 -0.23 -0.04 7.28 7.38 2jzpA3 PHE 62 HE2 0.08 0.01 -0.20 -0.04 7.38 7.22 2jzpA3 PHE 62 HZ 0.09 0.03 -0.06 -0.04 7.32 7.34 2jzpA3 ALA 63 H 0.28 0.73 0.24 -0.55 8.40 9.11 2jzpA3 ALA 63 HA 0.13 0.13 0.73 -0.75 4.34 4.57 2jzpA3 ALA 63 HB3 0.08 -0.01 -0.06 -0.04 1.41 1.38 2jzpA3 GLY 64 H 0.21 0.13 0.06 -0.55 8.43 8.28 2jzpA3 GLY 64 HA2 0.08 0.14 0.23 -0.51 4.01 3.95 2jzpA3 GLY 64 HA3 0.07 0.14 0.53 -0.51 4.01 4.24