============================================================================= 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 5.158 0.477 -5.273 -99.200 -91.000 PHE 22 1.000 -8.220 -0.372 -4.851 -99.200 -91.000 PHE 26 1.000 -14.402 0.389 5.511 -99.200 -91.000 TYR 34 0.840 -6.296 -5.175 3.482 -99.200 -91.000 TYR 36 0.840 -2.664 -2.017 -7.561 -99.200 -91.000 TRP 47 1.040 2.039 -5.628 0.978 -99.200 -91.000 TRP6 47 1.020 0.084 -6.045 2.306 -99.200 -91.000 TYR 56 0.840 -14.666 6.969 4.564 -99.200 -91.000 PHE 62 1.000 4.481 -2.869 -1.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA10 MET 1 HA 0.02 -0.11 0.19 -0.75 4.52 3.87 2jzpA10 MET 1 HB2 0.01 -0.00 0.07 -0.04 2.15 2.19 2jzpA10 MET 1 HB3 0.01 0.01 0.13 -0.04 2.03 2.15 2jzpA10 MET 1 HG2 0.01 -0.01 -0.10 -0.04 2.63 2.50 2jzpA10 MET 1 HG3 0.02 -0.03 -0.02 -0.04 2.56 2.49 2jzpA10 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2jzpA10 GLU 2 H 0.04 0.16 0.05 -0.55 8.60 8.31 2jzpA10 GLU 2 HA 0.03 0.08 0.52 -0.75 4.29 4.16 2jzpA10 GLU 2 HB2 0.05 -0.08 0.06 -0.04 2.09 2.07 2jzpA10 GLU 2 HB3 0.05 0.01 -0.06 -0.04 1.99 1.95 2jzpA10 GLU 2 HG2 0.02 0.02 0.10 -0.04 2.34 2.44 2jzpA10 GLU 2 HG3 0.02 0.15 -0.30 -0.04 2.34 2.18 2jzpA10 GLU 3 H 0.03 0.24 0.08 -0.55 8.60 8.39 2jzpA10 GLU 3 HA 0.05 0.09 0.62 -0.75 4.29 4.29 2jzpA10 GLU 3 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 2jzpA10 GLU 3 HB3 0.02 0.02 0.03 -0.04 1.99 2.02 2jzpA10 GLU 3 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 2jzpA10 GLU 3 HG3 0.03 -0.05 -0.16 -0.04 2.34 2.12 2jzpA10 VAL 4 H 0.09 0.65 0.28 -0.55 8.24 8.71 2jzpA10 VAL 4 HA 0.00 0.17 0.79 -0.75 4.13 4.34 2jzpA10 VAL 4 HB 0.27 0.03 0.08 -0.04 2.12 2.46 2jzpA10 VAL 4 HG13 0.18 0.00 -0.20 -0.04 0.97 0.91 2jzpA10 VAL 4 HG23 0.33 -0.02 -0.11 -0.04 0.95 1.11 2jzpA10 THR 5 H -0.05 0.26 0.19 -0.55 8.28 8.13 2jzpA10 THR 5 HA 0.05 0.29 1.00 -0.75 4.39 4.98 2jzpA10 THR 5 HB -0.06 -0.02 0.07 -0.04 4.32 4.28 2jzpA10 THR 5 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.07 2jzpA10 ILE 6 H 0.10 0.66 0.28 -0.55 8.25 8.74 2jzpA10 ILE 6 HA 0.19 0.31 1.00 -0.75 4.18 4.92 2jzpA10 ILE 6 HB 0.07 -0.09 0.01 -0.04 1.89 1.84 2jzpA10 ILE 6 HG12 0.31 0.10 -0.22 -0.04 1.49 1.64 2jzpA10 ILE 6 HG13 0.12 -0.11 -0.39 -0.04 1.21 0.80 2jzpA10 ILE 6 HG23 0.03 0.00 -0.26 -0.04 0.93 0.66 2jzpA10 ILE 6 HD13 -0.38 0.00 -0.18 -0.04 0.88 0.28 2jzpA10 LYS 7 H 0.10 0.84 0.34 -0.55 8.42 9.14 2jzpA10 LYS 7 HA 0.04 0.15 0.94 -0.75 4.32 4.69 2jzpA10 LYS 7 HB2 0.04 -0.01 0.14 -0.04 1.87 2.00 2jzpA10 LYS 7 HB3 0.04 -0.07 0.28 -0.04 1.79 2.01 2jzpA10 LYS 7 HG2 0.00 0.21 0.09 -0.04 1.46 1.72 2jzpA10 LYS 7 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 2jzpA10 LYS 7 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2jzpA10 LYS 7 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 2jzpA10 LYS 7 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.85 2jzpA10 LYS 7 HE3 0.02 -0.07 -0.08 -0.04 2.99 2.82 2jzpA10 ALA 8 H 0.11 0.29 0.15 -0.55 8.40 8.41 2jzpA10 ALA 8 HA 0.04 0.10 0.85 -0.75 4.34 4.58 2jzpA10 ALA 8 HB3 0.20 -0.01 0.02 -0.04 1.41 1.57 2jzpA10 ASN 9 H 0.00 0.63 0.44 -0.55 8.53 9.05 2jzpA10 ASN 9 HA -0.03 0.13 0.92 -0.75 4.76 5.03 2jzpA10 ASN 9 HB2 -0.02 -0.11 0.29 -0.04 2.88 2.99 2jzpA10 ASN 9 HB3 -0.04 0.01 0.04 -0.04 2.79 2.75 2jzpA10 ASN 9 HD21 0.01 0.41 0.18 -0.04 7.03 7.58 2jzpA10 ASN 9 HD22 0.01 -0.09 -0.02 -0.04 7.74 7.61 2jzpA10 LEU 10 H -0.14 0.66 0.31 -0.55 8.37 8.65 2jzpA10 LEU 10 HA -0.13 0.29 0.97 -0.75 4.35 4.72 2jzpA10 LEU 10 HB2 -0.25 0.00 0.08 -0.04 1.64 1.42 2jzpA10 LEU 10 HB3 -0.48 0.00 -0.05 -0.04 1.64 1.08 2jzpA10 LEU 10 HG -0.05 0.01 -0.48 -0.04 1.64 1.08 2jzpA10 LEU 10 HD13 0.07 0.00 -0.27 -0.04 0.93 0.69 2jzpA10 LEU 10 HD23 -0.04 0.00 -0.11 -0.04 0.89 0.70 2jzpA10 ILE 11 H -0.14 0.71 0.35 -0.55 8.25 8.62 2jzpA10 ILE 11 HA -0.36 0.14 1.01 -0.75 4.18 4.21 2jzpA10 ILE 11 HB -0.01 -0.06 0.14 -0.04 1.89 1.92 2jzpA10 ILE 11 HG12 -0.04 0.01 -0.07 -0.04 1.49 1.35 2jzpA10 ILE 11 HG13 -0.11 0.00 -0.22 -0.04 1.21 0.84 2jzpA10 ILE 11 HG23 -0.03 0.03 -0.05 -0.04 0.93 0.84 2jzpA10 ILE 11 HD13 -0.03 0.01 -0.26 -0.04 0.88 0.55 2jzpA10 PHE 12 H -0.18 0.61 0.23 -0.55 8.34 8.45 2jzpA10 PHE 12 HA -0.10 0.14 0.88 -0.75 4.62 4.79 2jzpA10 PHE 12 HB2 -0.11 -0.02 -0.02 -0.04 3.15 2.96 2jzpA10 PHE 12 HB3 -0.18 -0.04 0.03 -0.04 3.06 2.83 2jzpA10 PHE 12 HD2 -0.72 0.01 -0.21 -0.04 7.28 6.33 2jzpA10 PHE 12 HE2 -0.58 0.02 -0.19 -0.04 7.38 6.58 2jzpA10 PHE 12 HZ -0.30 -0.00 -0.16 -0.04 7.32 6.82 2jzpA10 ALA 13 H 0.19 0.20 0.04 -0.55 8.40 8.28 2jzpA10 ALA 13 HA 0.09 0.13 0.25 -0.75 4.34 4.06 2jzpA10 ALA 13 HB3 0.10 0.02 -0.14 -0.04 1.41 1.35 2jzpA10 ASN 14 H 0.09 -0.00 -0.38 -0.55 8.53 7.69 2jzpA10 ASN 14 HA 0.03 0.07 0.34 -0.75 4.76 4.44 2jzpA10 ASN 14 HB2 -0.01 0.04 0.07 -0.04 2.88 2.94 2jzpA10 ASN 14 HB3 0.07 -0.07 0.01 -0.04 2.79 2.76 2jzpA10 ASN 14 HD21 -0.01 0.02 0.04 -0.04 7.03 7.03 2jzpA10 ASN 14 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 2jzpA10 GLY 15 H 0.08 0.41 -0.37 -0.55 8.43 8.00 2jzpA10 GLY 15 HA2 0.03 0.04 0.29 -0.51 4.01 3.87 2jzpA10 GLY 15 HA3 0.03 0.11 0.73 -0.51 4.01 4.37 2jzpA10 SER 16 H 0.07 -0.01 -0.18 -0.55 8.46 7.80 2jzpA10 SER 16 HA 0.02 0.14 0.55 -0.75 4.49 4.44 2jzpA10 SER 16 HB2 0.06 0.00 0.04 -0.04 3.95 4.02 2jzpA10 SER 16 HB3 0.16 -0.01 -0.02 -0.04 3.93 4.02 2jzpA10 THR 17 H -0.00 0.22 0.26 -0.55 8.28 8.20 2jzpA10 THR 17 HA -0.31 0.18 0.90 -0.75 4.39 4.41 2jzpA10 THR 17 HB -0.10 0.01 0.07 -0.04 4.32 4.26 2jzpA10 THR 17 HG23 -0.08 0.03 -0.08 -0.04 1.22 1.04 2jzpA10 GLN 18 H -0.27 0.76 0.41 -0.55 8.47 8.82 2jzpA10 GLN 18 HA -0.02 0.09 0.79 -0.75 4.36 4.47 2jzpA10 GLN 18 HB2 0.09 0.02 -0.32 -0.04 2.15 1.90 2jzpA10 GLN 18 HB3 -0.13 -0.02 -0.02 -0.04 2.02 1.81 2jzpA10 GLN 18 HG2 0.12 0.03 -0.11 -0.04 2.40 2.40 2jzpA10 GLN 18 HG3 0.08 -0.00 0.10 -0.04 2.39 2.53 2jzpA10 GLN 18 HE21 0.13 -0.01 -0.11 -0.04 6.97 6.94 2jzpA10 GLN 18 HE22 0.13 -0.00 -0.08 -0.04 7.69 7.70 2jzpA10 THR 19 H -0.00 0.19 0.20 -0.55 8.28 8.12 2jzpA10 THR 19 HA -0.02 0.22 1.05 -0.75 4.39 4.89 2jzpA10 THR 19 HB -0.02 -0.02 0.11 -0.04 4.32 4.35 2jzpA10 THR 19 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.10 2jzpA10 ALA 20 H -0.00 0.66 0.38 -0.55 8.40 8.89 2jzpA10 ALA 20 HA -0.14 0.12 0.73 -0.75 4.34 4.30 2jzpA10 ALA 20 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 2jzpA10 GLU 21 H -0.40 0.26 0.10 -0.55 8.60 8.01 2jzpA10 GLU 21 HA -0.06 0.23 0.89 -0.75 4.29 4.59 2jzpA10 GLU 21 HB2 -0.13 -0.02 0.09 -0.04 2.09 1.99 2jzpA10 GLU 21 HB3 -0.07 0.02 -0.01 -0.04 1.99 1.89 2jzpA10 GLU 21 HG2 -0.03 0.05 0.04 -0.04 2.34 2.35 2jzpA10 GLU 21 HG3 -0.07 -0.05 -0.43 -0.04 2.34 1.75 2jzpA10 PHE 22 H 0.10 0.68 0.35 -0.55 8.34 8.92 2jzpA10 PHE 22 HA -0.04 0.14 0.89 -0.75 4.62 4.85 2jzpA10 PHE 22 HB2 -0.06 0.02 0.15 -0.04 3.15 3.21 2jzpA10 PHE 22 HB3 -0.06 -0.02 0.09 -0.04 3.06 3.03 2jzpA10 PHE 22 HD2 -0.06 0.03 -0.01 -0.04 7.28 7.21 2jzpA10 PHE 22 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.25 2jzpA10 PHE 22 HZ 0.01 0.03 -0.09 -0.04 7.32 7.23 2jzpA10 GLN 23 H 0.09 0.23 0.23 -0.55 8.47 8.47 2jzpA10 GLN 23 HA 0.05 0.31 1.00 -0.75 4.36 4.96 2jzpA10 GLN 23 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 2jzpA10 GLN 23 HB3 0.01 0.01 -0.05 -0.04 2.02 1.96 2jzpA10 GLN 23 HG2 -0.01 0.04 -0.07 -0.04 2.40 2.32 2jzpA10 GLN 23 HG3 -0.03 -0.02 -0.34 -0.04 2.39 1.97 2jzpA10 GLN 23 HE21 -0.05 0.03 -0.08 -0.04 6.97 6.83 2jzpA10 GLN 23 HE22 -0.03 -0.00 -0.04 -0.04 7.69 7.57 2jzpA10 GLY 24 H 0.04 0.65 0.33 -0.55 8.43 8.90 2jzpA10 GLY 24 HA2 0.03 0.03 0.35 -0.51 4.01 3.91 2jzpA10 GLY 24 HA3 0.03 0.11 0.78 -0.51 4.01 4.42 2jzpA10 THR 25 H 0.04 0.13 0.18 -0.55 8.28 8.08 2jzpA10 THR 25 HA 0.09 0.36 0.75 -0.75 4.39 4.83 2jzpA10 THR 25 HB 0.07 -0.04 0.15 -0.04 4.32 4.46 2jzpA10 THR 25 HG23 0.04 0.06 0.09 -0.04 1.22 1.38 2jzpA10 PHE 26 H 0.23 0.27 0.20 -0.55 8.34 8.49 2jzpA10 PHE 26 HA 0.04 0.11 0.29 -0.75 4.62 4.31 2jzpA10 PHE 26 HB2 0.06 0.07 0.11 -0.04 3.15 3.35 2jzpA10 PHE 26 HB3 0.02 -0.03 0.12 -0.04 3.06 3.13 2jzpA10 PHE 26 HD2 0.04 -0.02 -0.13 -0.04 7.28 7.13 2jzpA10 PHE 26 HE2 -0.08 0.05 -0.12 -0.04 7.38 7.18 2jzpA10 PHE 26 HZ -0.08 0.02 0.01 -0.04 7.32 7.23 2jzpA10 GLU 27 H 0.16 0.10 -0.13 -0.55 8.60 8.18 2jzpA10 GLU 27 HA -0.02 0.11 0.29 -0.75 4.29 3.92 2jzpA10 GLU 27 HB2 0.05 -0.06 0.05 -0.04 2.09 2.09 2jzpA10 GLU 27 HB3 0.03 0.07 -0.03 -0.04 1.99 2.02 2jzpA10 GLU 27 HG2 0.10 0.05 0.02 -0.04 2.34 2.47 2jzpA10 GLU 27 HG3 0.17 -0.05 0.04 -0.04 2.34 2.46 2jzpA10 GLN 28 H -0.01 0.03 -0.40 -0.55 8.47 7.55 2jzpA10 GLN 28 HA -0.04 0.08 0.43 -0.75 4.36 4.08 2jzpA10 GLN 28 HB2 0.00 -0.01 0.09 -0.04 2.15 2.18 2jzpA10 GLN 28 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 2jzpA10 GLN 28 HG2 0.01 0.00 0.03 -0.04 2.40 2.40 2jzpA10 GLN 28 HG3 -0.01 0.05 -0.19 -0.04 2.39 2.20 2jzpA10 GLN 28 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.90 2jzpA10 GLN 28 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.65 2jzpA10 ALA 29 H -0.06 0.58 -0.16 -0.55 8.40 8.22 2jzpA10 ALA 29 HA -0.10 -0.02 0.21 -0.75 4.34 3.68 2jzpA10 ALA 29 HB3 -0.03 0.02 -0.21 -0.04 1.41 1.15 2jzpA10 THR 30 H -0.35 0.49 -0.43 -0.55 8.28 7.44 2jzpA10 THR 30 HA -0.54 0.02 0.36 -0.75 4.39 3.47 2jzpA10 THR 30 HB -0.31 0.09 0.09 -0.04 4.32 4.15 2jzpA10 THR 30 HG23 -0.30 -0.02 -0.09 -0.04 1.22 0.78 2jzpA10 SER 31 H -0.20 0.43 -0.05 -0.55 8.46 8.10 2jzpA10 SER 31 HA -0.03 0.00 0.37 -0.75 4.49 4.08 2jzpA10 SER 31 HB2 -0.08 0.13 0.18 -0.04 3.95 4.14 2jzpA10 SER 31 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.89 2jzpA10 GLU 32 H -0.28 0.50 -0.24 -0.55 8.60 8.04 2jzpA10 GLU 32 HA -0.19 0.01 0.32 -0.75 4.29 3.67 2jzpA10 GLU 32 HB2 -0.58 0.12 0.10 -0.04 2.09 1.70 2jzpA10 GLU 32 HB3 -0.38 -0.03 0.01 -0.04 1.99 1.55 2jzpA10 GLU 32 HG2 -0.05 -0.02 -0.00 -0.04 2.34 2.23 2jzpA10 GLU 32 HG3 -0.11 0.13 -0.04 -0.04 2.34 2.28 2jzpA10 ALA 33 H -0.79 0.52 -0.19 -0.55 8.40 7.40 2jzpA10 ALA 33 HA -0.63 0.01 0.43 -0.75 4.34 3.40 2jzpA10 ALA 33 HB3 -0.46 0.04 0.06 -0.04 1.41 1.01 2jzpA10 TYR 34 H -0.42 0.43 -0.18 -0.55 8.29 7.57 2jzpA10 TYR 34 HA -0.22 0.03 0.40 -0.75 4.56 4.02 2jzpA10 TYR 34 HB2 -0.01 0.10 0.10 -0.04 3.06 3.21 2jzpA10 TYR 34 HB3 0.14 -0.03 0.03 -0.04 2.98 3.08 2jzpA10 TYR 34 HD2 -0.12 -0.03 -0.09 -0.04 7.15 6.88 2jzpA10 TYR 34 HE2 -0.04 -0.03 -0.10 -0.04 6.85 6.63 2jzpA10 ALA 35 H -0.00 0.56 -0.17 -0.55 8.40 8.25 2jzpA10 ALA 35 HA 0.14 0.02 0.40 -0.75 4.34 4.14 2jzpA10 ALA 35 HB3 0.04 0.02 0.07 -0.04 1.41 1.51 2jzpA10 TYR 36 H 0.09 0.49 -0.20 -0.55 8.29 8.12 2jzpA10 TYR 36 HA 0.09 0.04 0.49 -0.75 4.56 4.43 2jzpA10 TYR 36 HB2 0.19 0.04 0.10 -0.04 3.06 3.35 2jzpA10 TYR 36 HB3 0.10 0.08 0.13 -0.04 2.98 3.25 2jzpA10 TYR 36 HD2 0.21 -0.02 0.00 -0.04 7.15 7.30 2jzpA10 TYR 36 HE2 0.07 0.00 -0.08 -0.04 6.85 6.80 2jzpA10 ALA 37 H 0.00 0.56 -0.11 -0.55 8.40 8.31 2jzpA10 ALA 37 HA -0.03 0.02 0.29 -0.75 4.34 3.86 2jzpA10 ALA 37 HB3 -0.90 0.02 0.04 -0.04 1.41 0.53 2jzpA10 ASP 38 H 0.23 0.37 -0.51 -0.55 8.40 7.94 2jzpA10 ASP 38 HA 0.44 -0.01 0.41 -0.75 4.63 4.72 2jzpA10 ASP 38 HB2 0.29 0.07 0.11 -0.04 2.71 3.14 2jzpA10 ASP 38 HB3 0.19 0.17 0.16 -0.04 2.70 3.18 2jzpA10 THR 39 H 0.20 0.44 -0.18 -0.55 8.28 8.19 2jzpA10 THR 39 HA 0.12 0.04 0.40 -0.75 4.39 4.19 2jzpA10 THR 39 HB 0.15 0.03 0.13 -0.04 4.32 4.59 2jzpA10 THR 39 HG23 0.24 0.00 0.07 -0.04 1.22 1.49 2jzpA10 LEU 40 H 0.20 0.33 -0.47 -0.55 8.37 7.88 2jzpA10 LEU 40 HA 0.05 0.08 0.67 -0.75 4.35 4.40 2jzpA10 LEU 40 HB2 0.16 0.13 0.01 -0.04 1.64 1.90 2jzpA10 LEU 40 HB3 -0.13 -0.06 0.03 -0.04 1.64 1.44 2jzpA10 LEU 40 HG -0.00 -0.02 -0.25 -0.04 1.64 1.32 2jzpA10 LEU 40 HD13 -0.24 0.02 -0.10 -0.04 0.93 0.57 2jzpA10 LEU 40 HD23 -0.21 -0.01 -0.05 -0.04 0.89 0.58 2jzpA10 LYS 41 H 0.31 0.38 -0.23 -0.55 8.42 8.32 2jzpA10 LYS 41 HA 0.47 0.26 0.43 -0.75 4.32 4.72 2jzpA10 LYS 41 HB2 0.43 0.12 0.13 -0.04 1.87 2.51 2jzpA10 LYS 41 HB3 0.11 0.01 0.07 -0.04 1.79 1.94 2jzpA10 LYS 41 HG2 -0.10 -0.08 -0.20 -0.04 1.46 1.04 2jzpA10 LYS 41 HG3 -0.19 0.14 0.02 -0.04 1.46 1.38 2jzpA10 LYS 41 HD2 -0.76 -0.10 0.03 -0.04 1.69 0.82 2jzpA10 LYS 41 HD3 -0.84 0.03 -0.01 -0.04 1.68 0.81 2jzpA10 LYS 41 HE2 -0.10 0.06 -0.01 -0.04 2.99 2.90 2jzpA10 LYS 41 HE3 -0.21 -0.03 -0.04 -0.04 2.99 2.67 2jzpA10 GLN 42 H 0.11 0.21 -0.16 -0.55 8.47 8.08 2jzpA10 GLN 42 HA 0.04 0.12 0.62 -0.75 4.36 4.38 2jzpA10 GLN 42 HB2 0.03 0.01 0.06 -0.04 2.15 2.21 2jzpA10 GLN 42 HB3 0.04 0.04 0.03 -0.04 2.02 2.09 2jzpA10 GLN 42 HG2 0.02 -0.00 -0.00 -0.04 2.40 2.37 2jzpA10 GLN 42 HG3 0.02 0.02 -0.05 -0.04 2.39 2.34 2jzpA10 GLN 42 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 2jzpA10 GLN 42 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 2jzpA10 ASP 43 H 0.07 0.06 -0.32 -0.55 8.40 7.66 2jzpA10 ASP 43 HA -0.00 0.07 0.40 -0.75 4.63 4.34 2jzpA10 ASP 43 HB2 -0.01 0.01 0.10 -0.04 2.71 2.78 2jzpA10 ASP 43 HB3 -0.04 0.07 0.11 -0.04 2.70 2.80 2jzpA10 ASN 44 H 0.11 0.39 -0.14 -0.55 8.53 8.34 2jzpA10 ASN 44 HA -0.02 0.10 0.82 -0.75 4.76 4.92 2jzpA10 ASN 44 HB2 -0.12 0.18 0.02 -0.04 2.88 2.92 2jzpA10 ASN 44 HB3 -0.19 -0.19 0.12 -0.04 2.79 2.49 2jzpA10 ASN 44 HD21 -0.22 0.32 0.00 -0.04 7.03 7.09 2jzpA10 ASN 44 HD22 -0.38 -0.02 -0.14 -0.04 7.74 7.15 2jzpA10 GLY 45 H 0.17 0.25 -0.06 -0.55 8.43 8.24 2jzpA10 GLY 45 HA2 0.08 0.05 0.39 -0.51 4.01 4.02 2jzpA10 GLY 45 HA3 0.14 0.06 0.81 -0.51 4.01 4.50 2jzpA10 GLU 46 H 0.00 0.15 0.19 -0.55 8.60 8.40 2jzpA10 GLU 46 HA -0.34 0.05 0.54 -0.75 4.29 3.79 2jzpA10 GLU 46 HB2 -0.08 -0.00 0.12 -0.04 2.09 2.08 2jzpA10 GLU 46 HB3 -0.21 0.09 0.06 -0.04 1.99 1.88 2jzpA10 GLU 46 HG2 -0.30 0.01 0.09 -0.04 2.34 2.10 2jzpA10 GLU 46 HG3 -0.14 -0.02 0.08 -0.04 2.34 2.23 2jzpA10 TRP 47 H -0.70 0.16 0.24 -0.55 7.97 7.13 2jzpA10 TRP 47 HA -0.22 0.21 0.97 -0.75 4.62 4.82 2jzpA10 TRP 47 HB2 -0.53 0.06 -0.06 -0.04 3.23 2.66 2jzpA10 TRP 47 HB3 -1.60 0.02 -0.19 -0.04 3.23 1.41 2jzpA10 TRP 47 HD1 -1.03 0.13 -0.12 -0.04 7.22 6.17 2jzpA10 TRP 47 HE1 -0.08 0.22 -0.31 -0.04 10.20 10.00 2jzpA10 TRP 47 HE3 -0.15 0.03 -0.60 -0.04 7.59 6.84 2jzpA10 TRP 47 HZ2 -0.02 0.05 -0.12 -0.04 7.44 7.31 2jzpA10 TRP 47 HZ3 -0.15 -0.03 -0.13 -0.04 7.13 6.77 2jzpA10 TRP 47 HH2 -0.17 -0.03 -0.05 -0.04 7.19 6.90 2jzpA10 THR 48 H 0.20 0.74 0.39 -0.55 8.28 9.06 2jzpA10 THR 48 HA 0.16 0.10 0.78 -0.75 4.39 4.67 2jzpA10 THR 48 HB 0.08 -0.02 0.00 -0.04 4.32 4.35 2jzpA10 THR 48 HG23 0.04 -0.00 0.02 -0.04 1.22 1.24 2jzpA10 VAL 49 H 0.14 0.27 0.20 -0.55 8.24 8.31 2jzpA10 VAL 49 HA 0.06 0.36 0.77 -0.75 4.13 4.57 2jzpA10 VAL 49 HB 0.03 0.06 -0.15 -0.04 2.12 2.01 2jzpA10 VAL 49 HG13 0.22 -0.01 -0.07 -0.04 0.97 1.08 2jzpA10 VAL 49 HG23 0.10 -0.02 -0.15 -0.04 0.95 0.84 2jzpA10 ASP 50 H 0.05 0.24 0.22 -0.55 8.40 8.35 2jzpA10 ASP 50 HA 0.05 0.16 0.85 -0.75 4.63 4.93 2jzpA10 ASP 50 HB2 0.04 0.06 -0.01 -0.04 2.71 2.76 2jzpA10 ASP 50 HB3 0.03 -0.06 0.06 -0.04 2.70 2.69 2jzpA10 VAL 51 H 0.05 0.21 0.10 -0.55 8.24 8.05 2jzpA10 VAL 51 HA 0.05 0.19 0.82 -0.75 4.13 4.43 2jzpA10 VAL 51 HB 0.08 0.03 0.03 -0.04 2.12 2.22 2jzpA10 VAL 51 HG13 0.04 0.00 0.11 -0.04 0.97 1.09 2jzpA10 VAL 51 HG23 0.05 0.00 -0.08 -0.04 0.95 0.89 2jzpA10 ALA 52 H 0.04 0.71 0.25 -0.55 8.40 8.85 2jzpA10 ALA 52 HA 0.02 0.15 0.79 -0.75 4.34 4.54 2jzpA10 ALA 52 HB3 0.03 0.01 -0.07 -0.04 1.41 1.34 2jzpA10 ASP 53 H 0.03 0.21 0.14 -0.55 8.40 8.23 2jzpA10 ASP 53 HA 0.05 0.10 0.37 -0.75 4.63 4.40 2jzpA10 ASP 53 HB2 0.07 0.05 0.01 -0.04 2.71 2.80 2jzpA10 ASP 53 HB3 0.13 -0.05 0.04 -0.04 2.70 2.78 2jzpA10 GLN 54 H -0.01 0.13 -0.10 -0.55 8.47 7.95 2jzpA10 GLN 54 HA -0.08 0.05 0.25 -0.75 4.36 3.83 2jzpA10 GLN 54 HB2 -0.13 0.15 -0.03 -0.04 2.15 2.10 2jzpA10 GLN 54 HB3 -0.19 0.03 0.17 -0.04 2.02 1.98 2jzpA10 GLN 54 HG2 -0.03 0.02 0.03 -0.04 2.40 2.38 2jzpA10 GLN 54 HG3 0.01 -0.08 -0.14 -0.04 2.39 2.14 2jzpA10 GLN 54 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 2jzpA10 GLN 54 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 2jzpA10 GLY 55 H -0.05 0.30 -0.89 -0.55 8.43 7.24 2jzpA10 GLY 55 HA2 0.06 -0.03 0.22 -0.51 4.01 3.75 2jzpA10 GLY 55 HA3 0.03 0.10 0.65 -0.51 4.01 4.28 2jzpA10 TYR 56 H -0.12 0.58 0.12 -0.55 8.29 8.32 2jzpA10 TYR 56 HA 0.13 0.07 0.57 -0.75 4.56 4.58 2jzpA10 TYR 56 HB2 0.05 0.03 0.20 -0.04 3.06 3.29 2jzpA10 TYR 56 HB3 0.06 0.03 0.28 -0.04 2.98 3.31 2jzpA10 TYR 56 HD2 0.10 0.04 0.02 -0.04 7.15 7.26 2jzpA10 TYR 56 HE2 0.06 -0.05 -0.02 -0.04 6.85 6.80 2jzpA10 THR 57 H 0.10 0.46 -0.28 -0.55 8.28 8.01 2jzpA10 THR 57 HA 0.08 0.27 0.98 -0.75 4.39 4.96 2jzpA10 THR 57 HB 0.06 -0.23 -0.22 -0.04 4.32 3.89 2jzpA10 THR 57 HG23 0.03 0.03 -0.10 -0.04 1.22 1.15 2jzpA10 LEU 58 H 0.04 0.71 0.22 -0.55 8.37 8.80 2jzpA10 LEU 58 HA 0.02 0.30 0.99 -0.75 4.35 4.90 2jzpA10 LEU 58 HB2 -0.01 -0.06 0.04 -0.04 1.64 1.57 2jzpA10 LEU 58 HB3 -0.04 -0.00 -0.01 -0.04 1.64 1.55 2jzpA10 LEU 58 HG -0.02 0.02 -0.41 -0.04 1.64 1.19 2jzpA10 LEU 58 HD13 -0.22 -0.01 -0.11 -0.04 0.93 0.55 2jzpA10 LEU 58 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.84 2jzpA10 ASN 59 H 0.02 0.43 0.22 -0.55 8.53 8.65 2jzpA10 ASN 59 HA -0.00 0.20 1.01 -0.75 4.76 5.21 2jzpA10 ASN 59 HB2 0.02 -0.08 0.17 -0.04 2.88 2.96 2jzpA10 ASN 59 HB3 0.01 0.05 0.01 -0.04 2.79 2.82 2jzpA10 ASN 59 HD21 0.02 -0.03 -0.13 -0.04 7.03 6.85 2jzpA10 ASN 59 HD22 0.02 -0.01 -0.14 -0.04 7.74 7.57 2jzpA10 ILE 60 H -0.03 0.72 0.22 -0.55 8.25 8.60 2jzpA10 ILE 60 HA -0.06 0.28 0.96 -0.75 4.18 4.61 2jzpA10 ILE 60 HB -0.08 0.01 0.29 -0.04 1.89 2.08 2jzpA10 ILE 60 HG12 -0.19 -0.04 -0.08 -0.04 1.49 1.13 2jzpA10 ILE 60 HG13 -0.09 -0.01 -0.04 -0.04 1.21 1.03 2jzpA10 ILE 60 HG23 -0.59 -0.00 -0.07 -0.04 0.93 0.23 2jzpA10 ILE 60 HD13 -0.22 -0.02 -0.08 -0.04 0.88 0.52 2jzpA10 GLN 61 H 0.07 0.55 0.28 -0.55 8.47 8.82 2jzpA10 GLN 61 HA 0.15 0.12 0.93 -0.75 4.36 4.81 2jzpA10 GLN 61 HB2 0.06 -0.04 -0.09 -0.04 2.15 2.03 2jzpA10 GLN 61 HB3 0.08 -0.04 0.09 -0.04 2.02 2.10 2jzpA10 GLN 61 HG2 0.06 -0.05 -0.07 -0.04 2.40 2.30 2jzpA10 GLN 61 HG3 0.11 0.09 -0.23 -0.04 2.39 2.31 2jzpA10 GLN 61 HE21 0.04 -0.05 -0.06 -0.04 6.97 6.86 2jzpA10 GLN 61 HE22 0.04 0.01 -0.08 -0.04 7.69 7.62 2jzpA10 PHE 62 H 0.44 0.41 0.22 -0.55 8.34 8.86 2jzpA10 PHE 62 HA 0.25 0.17 0.85 -0.75 4.62 5.14 2jzpA10 PHE 62 HB2 0.25 -0.09 0.21 -0.04 3.15 3.48 2jzpA10 PHE 62 HB3 0.21 0.01 0.03 -0.04 3.06 3.27 2jzpA10 PHE 62 HD2 0.17 0.10 -0.21 -0.04 7.28 7.29 2jzpA10 PHE 62 HE2 0.09 0.00 -0.27 -0.04 7.38 7.17 2jzpA10 PHE 62 HZ 0.01 -0.02 -0.08 -0.04 7.32 7.19 2jzpA10 ALA 63 H 0.23 0.62 0.25 -0.55 8.40 8.95 2jzpA10 ALA 63 HA 0.12 0.13 0.76 -0.75 4.34 4.58 2jzpA10 ALA 63 HB3 0.06 -0.01 0.01 -0.04 1.41 1.43 2jzpA10 GLY 64 H 0.21 0.12 0.15 -0.55 8.43 8.36 2jzpA10 GLY 64 HA2 0.11 0.15 0.26 -0.51 4.01 4.02 2jzpA10 GLY 64 HA3 0.08 0.17 0.65 -0.51 4.01 4.40