============================================================================= 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 5.493 0.756 -5.838 -99.200 -91.000 PHE 22 1.000 -8.000 -0.272 -4.678 -99.200 -91.000 PHE 26 1.000 -15.640 0.925 6.464 -99.200 -91.000 TYR 34 0.840 -6.397 -4.966 3.451 -99.200 -91.000 TYR 36 0.840 -2.254 -1.603 -7.350 -99.200 -91.000 TRP 47 1.040 1.877 -5.700 0.937 -99.200 -91.000 TRP6 47 1.020 -0.165 -5.873 2.188 -99.200 -91.000 TYR 56 0.840 -14.837 6.634 4.441 -99.200 -91.000 PHE 62 1.000 4.396 -2.558 -2.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA1 MET 1 HA 0.01 -0.03 0.19 -0.75 4.52 3.94 2jzpA1 MET 1 HB2 0.01 -0.03 0.03 -0.04 2.15 2.12 2jzpA1 MET 1 HB3 0.01 -0.00 -0.00 -0.04 2.03 1.99 2jzpA1 MET 1 HG2 0.01 -0.01 0.04 -0.04 2.63 2.62 2jzpA1 MET 1 HG3 0.00 0.00 0.02 -0.04 2.56 2.55 2jzpA1 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2jzpA1 GLU 2 H 0.02 0.32 0.11 -0.55 8.60 8.50 2jzpA1 GLU 2 HA 0.03 0.09 0.67 -0.75 4.29 4.32 2jzpA1 GLU 2 HB2 0.02 0.05 -0.14 -0.04 2.09 1.98 2jzpA1 GLU 2 HB3 0.02 -0.05 0.07 -0.04 1.99 1.98 2jzpA1 GLU 2 HG2 0.03 -0.04 0.01 -0.04 2.34 2.29 2jzpA1 GLU 2 HG3 0.04 0.03 -0.03 -0.04 2.34 2.34 2jzpA1 GLU 3 H 0.04 0.27 0.18 -0.55 8.60 8.55 2jzpA1 GLU 3 HA 0.05 0.02 0.54 -0.75 4.29 4.14 2jzpA1 GLU 3 HB2 0.03 -0.02 -0.03 -0.04 2.09 2.02 2jzpA1 GLU 3 HB3 0.03 0.07 -0.24 -0.04 1.99 1.81 2jzpA1 GLU 3 HG2 0.03 -0.01 -0.09 -0.04 2.34 2.22 2jzpA1 GLU 3 HG3 0.03 0.04 -0.08 -0.04 2.34 2.29 2jzpA1 VAL 4 H 0.04 0.66 0.33 -0.55 8.24 8.72 2jzpA1 VAL 4 HA 0.13 0.15 0.66 -0.75 4.13 4.31 2jzpA1 VAL 4 HB 0.04 0.04 0.12 -0.04 2.12 2.27 2jzpA1 VAL 4 HG13 0.21 -0.00 -0.15 -0.04 0.97 0.98 2jzpA1 VAL 4 HG23 -0.09 -0.03 -0.25 -0.04 0.95 0.54 2jzpA1 THR 5 H 0.15 0.26 0.21 -0.55 8.28 8.35 2jzpA1 THR 5 HA 0.03 0.29 1.07 -0.75 4.39 5.03 2jzpA1 THR 5 HB 0.08 -0.02 0.09 -0.04 4.32 4.44 2jzpA1 THR 5 HG23 0.02 0.01 -0.08 -0.04 1.22 1.12 2jzpA1 ILE 6 H 0.04 0.63 0.33 -0.55 8.25 8.70 2jzpA1 ILE 6 HA 0.00 0.34 1.00 -0.75 4.18 4.77 2jzpA1 ILE 6 HB -0.05 -0.08 -0.03 -0.04 1.89 1.69 2jzpA1 ILE 6 HG12 -0.34 0.10 -0.18 -0.04 1.49 1.03 2jzpA1 ILE 6 HG13 -0.22 -0.13 -0.41 -0.04 1.21 0.41 2jzpA1 ILE 6 HG23 -0.11 0.01 -0.26 -0.04 0.93 0.53 2jzpA1 ILE 6 HD13 -0.48 0.01 -0.18 -0.04 0.88 0.19 2jzpA1 LYS 7 H 0.05 0.72 0.29 -0.55 8.42 8.92 2jzpA1 LYS 7 HA 0.05 0.16 1.00 -0.75 4.32 4.77 2jzpA1 LYS 7 HB2 0.03 -0.01 0.03 -0.04 1.87 1.88 2jzpA1 LYS 7 HB3 0.03 -0.01 0.25 -0.04 1.79 2.02 2jzpA1 LYS 7 HG2 0.01 0.04 -0.24 -0.04 1.46 1.23 2jzpA1 LYS 7 HG3 -0.00 -0.03 -0.07 -0.04 1.46 1.32 2jzpA1 LYS 7 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2jzpA1 LYS 7 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 2jzpA1 LYS 7 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 2jzpA1 LYS 7 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2jzpA1 ALA 8 H 0.14 0.78 0.34 -0.55 8.40 9.10 2jzpA1 ALA 8 HA 0.01 0.20 0.97 -0.75 4.34 4.76 2jzpA1 ALA 8 HB3 0.13 -0.00 0.03 -0.04 1.41 1.52 2jzpA1 ASN 9 H -0.03 0.71 0.39 -0.55 8.53 9.06 2jzpA1 ASN 9 HA -0.02 0.15 0.93 -0.75 4.76 5.07 2jzpA1 ASN 9 HB2 -0.04 -0.09 0.29 -0.04 2.88 2.99 2jzpA1 ASN 9 HB3 -0.03 0.02 0.07 -0.04 2.79 2.80 2jzpA1 ASN 9 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.92 2jzpA1 ASN 9 HD22 -0.00 -0.05 -0.06 -0.04 7.74 7.59 2jzpA1 LEU 10 H -0.09 0.77 0.36 -0.55 8.37 8.87 2jzpA1 LEU 10 HA -0.25 0.27 0.97 -0.75 4.35 4.58 2jzpA1 LEU 10 HB2 -0.24 -0.04 0.06 -0.04 1.64 1.39 2jzpA1 LEU 10 HB3 -0.36 0.00 -0.09 -0.04 1.64 1.15 2jzpA1 LEU 10 HG -0.19 0.02 -0.37 -0.04 1.64 1.07 2jzpA1 LEU 10 HD13 0.12 0.01 -0.27 -0.04 0.93 0.75 2jzpA1 LEU 10 HD23 -0.31 0.00 -0.15 -0.04 0.89 0.39 2jzpA1 ILE 11 H -0.19 0.67 0.32 -0.55 8.25 8.51 2jzpA1 ILE 11 HA -0.09 0.20 0.95 -0.75 4.18 4.49 2jzpA1 ILE 11 HB -0.04 -0.04 0.25 -0.04 1.89 2.02 2jzpA1 ILE 11 HG12 -0.02 -0.01 -0.05 -0.04 1.49 1.37 2jzpA1 ILE 11 HG13 -0.04 0.03 -0.11 -0.04 1.21 1.06 2jzpA1 ILE 11 HG23 0.03 0.03 -0.06 -0.04 0.93 0.89 2jzpA1 ILE 11 HD13 -0.07 -0.04 -0.25 -0.04 0.88 0.49 2jzpA1 PHE 12 H 0.06 0.55 0.15 -0.55 8.34 8.54 2jzpA1 PHE 12 HA 0.19 0.10 0.67 -0.75 4.62 4.83 2jzpA1 PHE 12 HB2 0.00 -0.05 0.05 -0.04 3.15 3.11 2jzpA1 PHE 12 HB3 -0.07 -0.08 0.08 -0.04 3.06 2.95 2jzpA1 PHE 12 HD2 -0.35 -0.02 -0.21 -0.04 7.28 6.67 2jzpA1 PHE 12 HE2 -0.32 0.04 -0.18 -0.04 7.38 6.88 2jzpA1 PHE 12 HZ -0.11 0.01 -0.12 -0.04 7.32 7.06 2jzpA1 ALA 13 H 0.23 0.18 0.19 -0.55 8.40 8.45 2jzpA1 ALA 13 HA 0.12 0.19 0.35 -0.75 4.34 4.25 2jzpA1 ALA 13 HB3 0.10 0.03 -0.01 -0.04 1.41 1.50 2jzpA1 ASN 14 H 0.10 -0.01 -0.22 -0.55 8.53 7.85 2jzpA1 ASN 14 HA 0.02 0.11 0.41 -0.75 4.76 4.55 2jzpA1 ASN 14 HB2 0.00 -0.14 0.01 -0.04 2.88 2.72 2jzpA1 ASN 14 HB3 -0.01 0.05 0.06 -0.04 2.79 2.84 2jzpA1 ASN 14 HD21 -0.05 0.01 0.03 -0.04 7.03 6.98 2jzpA1 ASN 14 HD22 -0.08 0.05 0.03 -0.04 7.74 7.70 2jzpA1 GLY 15 H 0.13 0.21 -0.44 -0.55 8.43 7.79 2jzpA1 GLY 15 HA2 0.08 0.09 0.26 -0.51 4.01 3.92 2jzpA1 GLY 15 HA3 0.05 0.13 0.71 -0.51 4.01 4.39 2jzpA1 SER 16 H 0.13 -0.06 -0.10 -0.55 8.46 7.88 2jzpA1 SER 16 HA 0.10 0.12 0.53 -0.75 4.49 4.49 2jzpA1 SER 16 HB2 0.20 0.09 0.09 -0.04 3.95 4.29 2jzpA1 SER 16 HB3 0.07 0.04 0.08 -0.04 3.93 4.08 2jzpA1 THR 17 H 0.14 0.21 0.25 -0.55 8.28 8.34 2jzpA1 THR 17 HA -0.00 0.31 0.95 -0.75 4.39 4.90 2jzpA1 THR 17 HB 0.02 -0.03 0.05 -0.04 4.32 4.32 2jzpA1 THR 17 HG23 0.00 0.05 -0.02 -0.04 1.22 1.21 2jzpA1 GLN 18 H -0.05 0.56 0.38 -0.55 8.47 8.82 2jzpA1 GLN 18 HA 0.09 0.08 0.66 -0.75 4.36 4.44 2jzpA1 GLN 18 HB2 0.20 -0.02 -0.22 -0.04 2.15 2.07 2jzpA1 GLN 18 HB3 0.07 -0.03 -0.08 -0.04 2.02 1.94 2jzpA1 GLN 18 HG2 0.30 -0.01 -0.04 -0.04 2.40 2.60 2jzpA1 GLN 18 HG3 0.16 0.01 0.11 -0.04 2.39 2.63 2jzpA1 GLN 18 HE21 0.32 -0.02 -0.05 -0.04 6.97 7.18 2jzpA1 GLN 18 HE22 0.14 -0.01 -0.02 -0.04 7.69 7.76 2jzpA1 THR 19 H 0.05 0.23 0.21 -0.55 8.28 8.23 2jzpA1 THR 19 HA 0.02 0.33 1.09 -0.75 4.39 5.08 2jzpA1 THR 19 HB -0.00 -0.02 0.05 -0.04 4.32 4.31 2jzpA1 THR 19 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.16 2jzpA1 ALA 20 H 0.04 0.68 0.27 -0.55 8.40 8.84 2jzpA1 ALA 20 HA -0.20 0.10 0.79 -0.75 4.34 4.29 2jzpA1 ALA 20 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.32 2jzpA1 GLU 21 H -0.30 0.19 0.16 -0.55 8.60 8.10 2jzpA1 GLU 21 HA -0.08 0.28 1.04 -0.75 4.29 4.78 2jzpA1 GLU 21 HB2 -0.15 -0.02 0.11 -0.04 2.09 2.00 2jzpA1 GLU 21 HB3 -0.08 0.04 -0.00 -0.04 1.99 1.91 2jzpA1 GLU 21 HG2 -0.04 0.01 -0.03 -0.04 2.34 2.24 2jzpA1 GLU 21 HG3 -0.03 0.03 -0.03 -0.04 2.34 2.26 2jzpA1 PHE 22 H 0.08 0.74 0.42 -0.55 8.34 9.03 2jzpA1 PHE 22 HA -0.06 0.13 0.85 -0.75 4.62 4.78 2jzpA1 PHE 22 HB2 -0.10 -0.01 0.12 -0.04 3.15 3.11 2jzpA1 PHE 22 HB3 -0.08 -0.03 0.07 -0.04 3.06 2.97 2jzpA1 PHE 22 HD2 -0.08 0.05 -0.06 -0.04 7.28 7.15 2jzpA1 PHE 22 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.21 2jzpA1 PHE 22 HZ 0.04 -0.01 -0.09 -0.04 7.32 7.23 2jzpA1 GLN 23 H 0.06 0.24 0.22 -0.55 8.47 8.45 2jzpA1 GLN 23 HA 0.03 0.30 1.05 -0.75 4.36 4.99 2jzpA1 GLN 23 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 2jzpA1 GLN 23 HB3 0.01 0.02 0.04 -0.04 2.02 2.04 2jzpA1 GLN 23 HG2 0.01 0.04 -0.05 -0.04 2.40 2.36 2jzpA1 GLN 23 HG3 -0.01 -0.06 -0.44 -0.04 2.39 1.84 2jzpA1 GLN 23 HE21 -0.05 0.01 -0.12 -0.04 6.97 6.76 2jzpA1 GLN 23 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.58 2jzpA1 GLY 24 H 0.02 0.60 0.36 -0.55 8.43 8.86 2jzpA1 GLY 24 HA2 0.01 0.06 0.33 -0.51 4.01 3.91 2jzpA1 GLY 24 HA3 0.01 0.10 0.75 -0.51 4.01 4.36 2jzpA1 THR 25 H 0.01 0.13 0.18 -0.55 8.28 8.05 2jzpA1 THR 25 HA 0.04 0.19 0.70 -0.75 4.39 4.56 2jzpA1 THR 25 HB 0.04 -0.00 0.21 -0.04 4.32 4.53 2jzpA1 THR 25 HG23 0.02 0.07 0.12 -0.04 1.22 1.40 2jzpA1 PHE 26 H 0.15 0.22 0.15 -0.55 8.34 8.32 2jzpA1 PHE 26 HA -0.16 0.13 0.28 -0.75 4.62 4.12 2jzpA1 PHE 26 HB2 -0.09 0.05 0.12 -0.04 3.15 3.19 2jzpA1 PHE 26 HB3 -0.07 -0.04 0.10 -0.04 3.06 3.01 2jzpA1 PHE 26 HD2 -0.17 -0.03 -0.10 -0.04 7.28 6.94 2jzpA1 PHE 26 HE2 -0.11 0.03 -0.01 -0.04 7.38 7.24 2jzpA1 PHE 26 HZ -0.03 0.12 0.06 -0.04 7.32 7.43 2jzpA1 GLU 27 H 0.11 0.04 -0.20 -0.55 8.60 8.01 2jzpA1 GLU 27 HA -0.01 0.15 0.39 -0.75 4.29 4.06 2jzpA1 GLU 27 HB2 0.02 -0.06 0.04 -0.04 2.09 2.05 2jzpA1 GLU 27 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 2jzpA1 GLU 27 HG2 0.04 0.07 0.00 -0.04 2.34 2.41 2jzpA1 GLU 27 HG3 0.10 0.06 -0.02 -0.04 2.34 2.45 2jzpA1 GLN 28 H -0.02 -0.00 -0.24 -0.55 8.47 7.66 2jzpA1 GLN 28 HA -0.06 0.09 0.40 -0.75 4.36 4.03 2jzpA1 GLN 28 HB2 -0.02 0.00 0.11 -0.04 2.15 2.20 2jzpA1 GLN 28 HB3 -0.02 -0.06 0.11 -0.04 2.02 2.01 2jzpA1 GLN 28 HG2 -0.01 0.09 -0.03 -0.04 2.40 2.41 2jzpA1 GLN 28 HG3 -0.03 -0.02 -0.10 -0.04 2.39 2.20 2jzpA1 GLN 28 HE21 0.00 0.03 0.05 -0.04 6.97 7.02 2jzpA1 GLN 28 HE22 0.00 0.03 0.03 -0.04 7.69 7.71 2jzpA1 ALA 29 H -0.09 0.61 -0.25 -0.55 8.40 8.12 2jzpA1 ALA 29 HA -0.09 0.01 0.18 -0.75 4.34 3.69 2jzpA1 ALA 29 HB3 -0.10 0.03 -0.23 -0.04 1.41 1.07 2jzpA1 THR 30 H -0.31 0.30 -0.48 -0.55 8.28 7.25 2jzpA1 THR 30 HA -0.54 0.05 0.38 -0.75 4.39 3.52 2jzpA1 THR 30 HB -0.34 0.10 0.11 -0.04 4.32 4.15 2jzpA1 THR 30 HG23 -0.56 -0.01 -0.08 -0.04 1.22 0.52 2jzpA1 SER 31 H -0.29 0.47 -0.12 -0.55 8.46 7.98 2jzpA1 SER 31 HA -0.22 0.01 0.37 -0.75 4.49 3.89 2jzpA1 SER 31 HB2 -0.09 0.05 0.13 -0.04 3.95 4.00 2jzpA1 SER 31 HB3 -0.11 0.08 0.19 -0.04 3.93 4.05 2jzpA1 GLU 32 H -0.30 0.58 -0.26 -0.55 8.60 8.08 2jzpA1 GLU 32 HA -0.14 0.02 0.38 -0.75 4.29 3.80 2jzpA1 GLU 32 HB2 -0.33 0.11 0.08 -0.04 2.09 1.91 2jzpA1 GLU 32 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.90 2jzpA1 GLU 32 HG2 -0.08 0.05 -0.02 -0.04 2.34 2.25 2jzpA1 GLU 32 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.21 2jzpA1 ALA 33 H -0.83 0.49 -0.18 -0.55 8.40 7.34 2jzpA1 ALA 33 HA -1.08 0.01 0.35 -0.75 4.34 2.87 2jzpA1 ALA 33 HB3 -0.52 0.04 0.06 -0.04 1.41 0.95 2jzpA1 TYR 34 H -0.36 0.49 -0.28 -0.55 8.29 7.59 2jzpA1 TYR 34 HA -0.29 0.02 0.34 -0.75 4.56 3.88 2jzpA1 TYR 34 HB2 0.00 0.15 0.03 -0.04 3.06 3.21 2jzpA1 TYR 34 HB3 0.20 -0.04 0.00 -0.04 2.98 3.10 2jzpA1 TYR 34 HD2 -0.10 -0.04 -0.11 -0.04 7.15 6.86 2jzpA1 TYR 34 HE2 -0.04 -0.03 -0.09 -0.04 6.85 6.65 2jzpA1 ALA 35 H -0.01 0.32 -0.35 -0.55 8.40 7.81 2jzpA1 ALA 35 HA 0.15 0.03 0.46 -0.75 4.34 4.22 2jzpA1 ALA 35 HB3 0.06 0.04 0.12 -0.04 1.41 1.60 2jzpA1 TYR 36 H 0.15 0.58 -0.07 -0.55 8.29 8.39 2jzpA1 TYR 36 HA 0.11 0.01 0.32 -0.75 4.56 4.24 2jzpA1 TYR 36 HB2 0.25 0.02 0.09 -0.04 3.06 3.37 2jzpA1 TYR 36 HB3 0.13 0.13 0.12 -0.04 2.98 3.31 2jzpA1 TYR 36 HD2 0.18 -0.00 -0.02 -0.04 7.15 7.27 2jzpA1 TYR 36 HE2 0.08 -0.00 -0.10 -0.04 6.85 6.78 2jzpA1 ALA 37 H -0.05 0.47 -0.23 -0.55 8.40 8.05 2jzpA1 ALA 37 HA -0.19 -0.00 0.28 -0.75 4.34 3.68 2jzpA1 ALA 37 HB3 -1.23 0.02 -0.00 -0.04 1.41 0.16 2jzpA1 ASP 38 H 0.23 0.52 -0.32 -0.55 8.40 8.28 2jzpA1 ASP 38 HA 0.60 -0.00 0.42 -0.75 4.63 4.90 2jzpA1 ASP 38 HB2 0.40 0.03 0.12 -0.04 2.71 3.22 2jzpA1 ASP 38 HB3 0.23 0.11 0.21 -0.04 2.70 3.21 2jzpA1 THR 39 H 0.20 0.55 -0.14 -0.55 8.28 8.34 2jzpA1 THR 39 HA 0.13 0.05 0.40 -0.75 4.39 4.23 2jzpA1 THR 39 HB 0.16 0.08 0.11 -0.04 4.32 4.63 2jzpA1 THR 39 HG23 0.18 0.04 -0.02 -0.04 1.22 1.38 2jzpA1 LEU 40 H 0.15 0.44 -0.23 -0.55 8.37 8.19 2jzpA1 LEU 40 HA 0.03 -0.01 0.37 -0.75 4.35 3.99 2jzpA1 LEU 40 HB2 0.23 0.17 0.08 -0.04 1.64 2.09 2jzpA1 LEU 40 HB3 -0.14 -0.09 0.02 -0.04 1.64 1.38 2jzpA1 LEU 40 HG -0.05 0.08 0.02 -0.04 1.64 1.65 2jzpA1 LEU 40 HD13 -0.40 -0.02 -0.14 -0.04 0.93 0.33 2jzpA1 LEU 40 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 2jzpA1 LYS 41 H 0.35 0.35 -0.57 -0.55 8.42 7.99 2jzpA1 LYS 41 HA 0.45 0.23 0.27 -0.75 4.32 4.52 2jzpA1 LYS 41 HB2 0.51 0.08 0.13 -0.04 1.87 2.56 2jzpA1 LYS 41 HB3 0.18 0.04 -0.01 -0.04 1.79 1.97 2jzpA1 LYS 41 HG2 0.10 -0.14 -0.31 -0.04 1.46 1.07 2jzpA1 LYS 41 HG3 0.08 0.01 -0.02 -0.04 1.46 1.48 2jzpA1 LYS 41 HD2 -0.04 -0.00 -0.06 -0.04 1.69 1.55 2jzpA1 LYS 41 HD3 -0.22 -0.09 -0.01 -0.04 1.68 1.31 2jzpA1 LYS 41 HE2 -0.37 -0.05 0.01 -0.04 2.99 2.54 2jzpA1 LYS 41 HE3 -0.30 0.01 -0.01 -0.04 2.99 2.66 2jzpA1 GLN 42 H 0.10 0.35 -0.41 -0.55 8.47 7.96 2jzpA1 GLN 42 HA 0.04 0.08 0.50 -0.75 4.36 4.24 2jzpA1 GLN 42 HB2 0.05 0.05 0.11 -0.04 2.15 2.32 2jzpA1 GLN 42 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2jzpA1 GLN 42 HG2 0.02 -0.02 0.01 -0.04 2.40 2.37 2jzpA1 GLN 42 HG3 0.02 -0.01 -0.02 -0.04 2.39 2.34 2jzpA1 GLN 42 HE21 0.02 0.00 0.10 -0.04 6.97 7.04 2jzpA1 GLN 42 HE22 0.01 -0.02 0.02 -0.04 7.69 7.67 2jzpA1 ASP 43 H -0.00 0.25 -0.05 -0.55 8.40 8.05 2jzpA1 ASP 43 HA -0.03 0.15 0.68 -0.75 4.63 4.67 2jzpA1 ASP 43 HB2 -0.04 -0.03 0.04 -0.04 2.71 2.64 2jzpA1 ASP 43 HB3 -0.10 0.03 0.04 -0.04 2.70 2.62 2jzpA1 ASN 44 H -0.02 0.24 -0.12 -0.55 8.53 8.09 2jzpA1 ASN 44 HA -0.09 0.07 0.83 -0.75 4.76 4.81 2jzpA1 ASN 44 HB2 -0.65 0.18 -0.08 -0.04 2.88 2.29 2jzpA1 ASN 44 HB3 -0.55 -0.17 0.11 -0.04 2.79 2.14 2jzpA1 ASN 44 HD21 -0.25 0.50 0.09 -0.04 7.03 7.33 2jzpA1 ASN 44 HD22 -0.33 -0.05 -0.08 -0.04 7.74 7.23 2jzpA1 GLY 45 H 0.09 0.18 -0.10 -0.55 8.43 8.05 2jzpA1 GLY 45 HA2 0.09 0.11 0.35 -0.51 4.01 4.04 2jzpA1 GLY 45 HA3 0.12 0.10 0.57 -0.51 4.01 4.29 2jzpA1 GLU 46 H 0.06 0.16 0.16 -0.55 8.60 8.42 2jzpA1 GLU 46 HA -0.15 0.05 0.53 -0.75 4.29 3.97 2jzpA1 GLU 46 HB2 -0.18 0.04 0.11 -0.04 2.09 2.01 2jzpA1 GLU 46 HB3 -0.10 -0.00 0.14 -0.04 1.99 1.99 2jzpA1 GLU 46 HG2 0.01 0.07 0.08 -0.04 2.34 2.46 2jzpA1 GLU 46 HG3 -0.01 -0.03 -0.12 -0.04 2.34 2.14 2jzpA1 TRP 47 H -0.59 0.17 0.23 -0.55 7.97 7.24 2jzpA1 TRP 47 HA -0.10 0.15 1.02 -0.75 4.62 4.94 2jzpA1 TRP 47 HB2 -0.48 0.06 -0.03 -0.04 3.23 2.75 2jzpA1 TRP 47 HB3 -0.57 0.01 -0.18 -0.04 3.23 2.45 2jzpA1 TRP 47 HD1 0.17 0.16 -0.13 -0.04 7.22 7.39 2jzpA1 TRP 47 HE1 0.07 0.20 -0.55 -0.04 10.20 9.88 2jzpA1 TRP 47 HE3 -0.20 0.03 -0.64 -0.04 7.59 6.74 2jzpA1 TRP 47 HZ2 -0.04 0.07 -0.09 -0.04 7.44 7.34 2jzpA1 TRP 47 HZ3 -0.31 -0.04 -0.15 -0.04 7.13 6.59 2jzpA1 TRP 47 HH2 -0.32 -0.03 -0.05 -0.04 7.19 6.76 2jzpA1 THR 48 H 0.15 0.58 0.37 -0.55 8.28 8.84 2jzpA1 THR 48 HA 0.12 0.14 0.82 -0.75 4.39 4.71 2jzpA1 THR 48 HB 0.03 0.00 0.09 -0.04 4.32 4.40 2jzpA1 THR 48 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 2jzpA1 VAL 49 H 0.09 0.26 0.22 -0.55 8.24 8.26 2jzpA1 VAL 49 HA -0.02 0.34 0.96 -0.75 4.13 4.66 2jzpA1 VAL 49 HB -0.05 0.04 -0.13 -0.04 2.12 1.94 2jzpA1 VAL 49 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.92 2jzpA1 VAL 49 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 2jzpA1 ASP 50 H -0.01 0.65 0.38 -0.55 8.40 8.88 2jzpA1 ASP 50 HA 0.02 0.15 0.93 -0.75 4.63 4.98 2jzpA1 ASP 50 HB2 0.00 0.01 -0.08 -0.04 2.71 2.61 2jzpA1 ASP 50 HB3 0.00 -0.04 0.02 -0.04 2.70 2.63 2jzpA1 VAL 51 H 0.02 0.18 0.17 -0.55 8.24 8.06 2jzpA1 VAL 51 HA 0.02 0.20 0.86 -0.75 4.13 4.45 2jzpA1 VAL 51 HB 0.04 0.03 0.06 -0.04 2.12 2.20 2jzpA1 VAL 51 HG13 0.04 -0.00 0.10 -0.04 0.97 1.06 2jzpA1 VAL 51 HG23 0.04 -0.01 -0.09 -0.04 0.95 0.85 2jzpA1 ALA 52 H 0.02 0.74 0.34 -0.55 8.40 8.96 2jzpA1 ALA 52 HA 0.03 0.13 0.77 -0.75 4.34 4.52 2jzpA1 ALA 52 HB3 0.02 0.02 -0.09 -0.04 1.41 1.32 2jzpA1 ASP 53 H 0.04 0.21 0.14 -0.55 8.40 8.24 2jzpA1 ASP 53 HA 0.04 0.09 0.36 -0.75 4.63 4.37 2jzpA1 ASP 53 HB2 0.08 0.01 -0.06 -0.04 2.71 2.70 2jzpA1 ASP 53 HB3 0.03 0.07 0.17 -0.04 2.70 2.92 2jzpA1 GLN 54 H 0.09 0.10 -0.15 -0.55 8.47 7.96 2jzpA1 GLN 54 HA 0.14 0.04 0.23 -0.75 4.36 4.02 2jzpA1 GLN 54 HB2 0.32 0.12 0.02 -0.04 2.15 2.56 2jzpA1 GLN 54 HB3 0.24 0.02 0.18 -0.04 2.02 2.43 2jzpA1 GLN 54 HG2 0.08 -0.00 0.01 -0.04 2.40 2.44 2jzpA1 GLN 54 HG3 0.05 -0.04 -0.21 -0.04 2.39 2.16 2jzpA1 GLN 54 HE21 0.03 0.02 -0.03 -0.04 6.97 6.95 2jzpA1 GLN 54 HE22 0.06 0.01 0.00 -0.04 7.69 7.72 2jzpA1 GLY 55 H 0.11 0.40 -0.59 -0.55 8.43 7.80 2jzpA1 GLY 55 HA2 -0.04 -0.03 0.31 -0.51 4.01 3.74 2jzpA1 GLY 55 HA3 -0.13 0.13 0.69 -0.51 4.01 4.19 2jzpA1 TYR 56 H 0.36 0.47 -0.09 -0.55 8.29 8.49 2jzpA1 TYR 56 HA -0.08 0.05 0.50 -0.75 4.56 4.27 2jzpA1 TYR 56 HB2 0.01 0.09 0.20 -0.04 3.06 3.31 2jzpA1 TYR 56 HB3 -0.00 0.00 0.23 -0.04 2.98 3.17 2jzpA1 TYR 56 HD2 0.05 0.13 0.09 -0.04 7.15 7.38 2jzpA1 TYR 56 HE2 0.15 -0.02 0.05 -0.04 6.85 6.98 2jzpA1 THR 57 H 0.07 0.36 -0.26 -0.55 8.28 7.90 2jzpA1 THR 57 HA 0.03 0.28 0.94 -0.75 4.39 4.88 2jzpA1 THR 57 HB 0.04 -0.17 -0.27 -0.04 4.32 3.88 2jzpA1 THR 57 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2jzpA1 LEU 58 H 0.00 0.73 0.32 -0.55 8.37 8.87 2jzpA1 LEU 58 HA -0.02 0.28 1.01 -0.75 4.35 4.87 2jzpA1 LEU 58 HB2 -0.04 -0.06 0.03 -0.04 1.64 1.53 2jzpA1 LEU 58 HB3 -0.05 0.01 -0.04 -0.04 1.64 1.52 2jzpA1 LEU 58 HG -0.09 0.05 -0.34 -0.04 1.64 1.22 2jzpA1 LEU 58 HD13 -0.17 -0.02 -0.10 -0.04 0.93 0.60 2jzpA1 LEU 58 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 2jzpA1 ASN 59 H -0.02 0.53 0.30 -0.55 8.53 8.79 2jzpA1 ASN 59 HA -0.05 0.18 0.97 -0.75 4.76 5.10 2jzpA1 ASN 59 HB2 -0.02 -0.08 0.15 -0.04 2.88 2.89 2jzpA1 ASN 59 HB3 -0.03 0.05 0.01 -0.04 2.79 2.77 2jzpA1 ASN 59 HD21 -0.00 -0.01 -0.11 -0.04 7.03 6.87 2jzpA1 ASN 59 HD22 0.00 -0.02 -0.14 -0.04 7.74 7.54 2jzpA1 ILE 60 H -0.14 0.77 0.34 -0.55 8.25 8.68 2jzpA1 ILE 60 HA -0.19 0.28 1.05 -0.75 4.18 4.56 2jzpA1 ILE 60 HB -0.38 0.00 0.14 -0.04 1.89 1.61 2jzpA1 ILE 60 HG12 -0.33 0.02 -0.12 -0.04 1.49 1.03 2jzpA1 ILE 60 HG13 -0.18 -0.12 -0.45 -0.04 1.21 0.42 2jzpA1 ILE 60 HG23 -0.94 0.01 -0.13 -0.04 0.93 -0.18 2jzpA1 ILE 60 HD13 -0.32 -0.01 -0.16 -0.04 0.88 0.35 2jzpA1 GLN 61 H -0.12 0.48 0.22 -0.55 8.47 8.50 2jzpA1 GLN 61 HA -0.09 0.21 1.04 -0.75 4.36 4.77 2jzpA1 GLN 61 HB2 -0.03 -0.06 -0.11 -0.04 2.15 1.91 2jzpA1 GLN 61 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.94 2jzpA1 GLN 61 HG2 0.06 0.21 -0.12 -0.04 2.40 2.51 2jzpA1 GLN 61 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 2jzpA1 GLN 61 HE21 0.06 0.17 -0.15 -0.04 6.97 7.01 2jzpA1 GLN 61 HE22 0.03 -0.04 -0.08 -0.04 7.69 7.57 2jzpA1 PHE 62 H 0.16 0.71 0.29 -0.55 8.34 8.95 2jzpA1 PHE 62 HA 0.20 0.13 0.77 -0.75 4.62 4.97 2jzpA1 PHE 62 HB2 0.14 -0.16 0.29 -0.04 3.15 3.38 2jzpA1 PHE 62 HB3 0.16 0.19 0.07 -0.04 3.06 3.44 2jzpA1 PHE 62 HD2 0.03 0.21 -0.30 -0.04 7.28 7.18 2jzpA1 PHE 62 HE2 -0.17 0.03 -0.22 -0.04 7.38 6.97 2jzpA1 PHE 62 HZ -0.24 -0.03 -0.10 -0.04 7.32 6.92 2jzpA1 ALA 63 H 0.21 0.77 0.35 -0.55 8.40 9.19 2jzpA1 ALA 63 HA 0.09 0.04 0.50 -0.75 4.34 4.22 2jzpA1 ALA 63 HB3 0.06 -0.01 0.03 -0.04 1.41 1.45 2jzpA1 GLY 64 H 0.22 0.13 -0.26 -0.55 8.43 7.97 2jzpA1 GLY 64 HA2 0.11 0.11 0.15 -0.51 4.01 3.87 2jzpA1 GLY 64 HA3 0.08 0.13 0.47 -0.51 4.01 4.18