============================================================================= 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 5.426 0.716 -5.965 -99.200 -91.000 PHE 22 1.000 -8.067 -0.478 -5.599 -99.200 -91.000 PHE 26 1.000 -14.871 -0.076 6.418 -99.200 -91.000 TYR 34 0.840 -6.278 -5.030 3.380 -99.200 -91.000 TYR 36 0.840 -2.527 -1.885 -7.501 -99.200 -91.000 TRP 47 1.040 1.800 -5.686 0.919 -99.200 -91.000 TRP6 47 1.020 -0.415 -5.587 1.842 -99.200 -91.000 TYR 56 0.840 -14.412 7.433 4.873 -99.200 -91.000 PHE 62 1.000 4.629 -2.768 -1.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA20 MET 1 HA 0.01 -0.03 0.11 -0.75 4.52 3.86 2jzpA20 MET 1 HB2 0.01 -0.01 0.01 -0.04 2.15 2.11 2jzpA20 MET 1 HB3 0.01 -0.00 0.13 -0.04 2.03 2.12 2jzpA20 MET 1 HG2 0.01 0.00 0.04 -0.04 2.63 2.64 2jzpA20 MET 1 HG3 0.01 -0.01 0.04 -0.04 2.56 2.55 2jzpA20 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2jzpA20 GLU 2 H 0.02 0.29 0.08 -0.55 8.60 8.44 2jzpA20 GLU 2 HA 0.01 0.12 0.76 -0.75 4.29 4.42 2jzpA20 GLU 2 HB2 0.02 -0.00 0.05 -0.04 2.09 2.11 2jzpA20 GLU 2 HB3 0.01 0.08 -0.17 -0.04 1.99 1.88 2jzpA20 GLU 2 HG2 0.03 0.02 0.13 -0.04 2.34 2.48 2jzpA20 GLU 2 HG3 0.04 -0.10 0.02 -0.04 2.34 2.26 2jzpA20 GLU 3 H 0.01 0.32 0.15 -0.55 8.60 8.54 2jzpA20 GLU 3 HA 0.04 0.15 0.54 -0.75 4.29 4.27 2jzpA20 GLU 3 HB2 0.01 0.02 -0.05 -0.04 2.09 2.02 2jzpA20 GLU 3 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 2jzpA20 GLU 3 HG2 0.03 -0.02 -0.21 -0.04 2.34 2.10 2jzpA20 GLU 3 HG3 0.02 -0.05 -0.58 -0.04 2.34 1.69 2jzpA20 VAL 4 H 0.06 0.67 0.32 -0.55 8.24 8.74 2jzpA20 VAL 4 HA -0.05 0.14 0.75 -0.75 4.13 4.23 2jzpA20 VAL 4 HB -0.05 0.04 0.06 -0.04 2.12 2.13 2jzpA20 VAL 4 HG13 0.02 0.01 -0.19 -0.04 0.97 0.76 2jzpA20 VAL 4 HG23 0.18 -0.00 -0.17 -0.04 0.95 0.92 2jzpA20 THR 5 H -0.07 0.19 0.15 -0.55 8.28 8.00 2jzpA20 THR 5 HA 0.04 0.25 0.96 -0.75 4.39 4.89 2jzpA20 THR 5 HB -0.05 -0.01 0.13 -0.04 4.32 4.35 2jzpA20 THR 5 HG23 -0.02 0.01 -0.22 -0.04 1.22 0.94 2jzpA20 ILE 6 H 0.10 0.68 0.30 -0.55 8.25 8.78 2jzpA20 ILE 6 HA 0.15 0.27 1.02 -0.75 4.18 4.86 2jzpA20 ILE 6 HB 0.11 -0.06 0.03 -0.04 1.89 1.93 2jzpA20 ILE 6 HG12 0.26 0.09 -0.11 -0.04 1.49 1.69 2jzpA20 ILE 6 HG13 0.18 -0.06 -0.20 -0.04 1.21 1.09 2jzpA20 ILE 6 HG23 0.08 -0.00 -0.24 -0.04 0.93 0.72 2jzpA20 ILE 6 HD13 0.24 -0.00 -0.11 -0.04 0.88 0.97 2jzpA20 LYS 7 H 0.08 0.82 0.39 -0.55 8.42 9.15 2jzpA20 LYS 7 HA 0.00 0.20 0.99 -0.75 4.32 4.75 2jzpA20 LYS 7 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 2jzpA20 LYS 7 HB3 0.03 0.01 0.28 -0.04 1.79 2.07 2jzpA20 LYS 7 HG2 -0.00 -0.05 -0.27 -0.04 1.46 1.09 2jzpA20 LYS 7 HG3 -0.03 0.09 0.02 -0.04 1.46 1.50 2jzpA20 LYS 7 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.56 2jzpA20 LYS 7 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.60 2jzpA20 LYS 7 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 2jzpA20 LYS 7 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2jzpA20 ALA 8 H 0.01 0.75 0.37 -0.55 8.40 8.97 2jzpA20 ALA 8 HA 0.01 0.16 1.00 -0.75 4.34 4.76 2jzpA20 ALA 8 HB3 0.07 -0.00 -0.01 -0.04 1.41 1.43 2jzpA20 ASN 9 H -0.02 0.70 0.35 -0.55 8.53 9.01 2jzpA20 ASN 9 HA -0.04 0.10 0.92 -0.75 4.76 4.99 2jzpA20 ASN 9 HB2 -0.02 -0.01 0.33 -0.04 2.88 3.14 2jzpA20 ASN 9 HB3 -0.03 0.01 0.07 -0.04 2.79 2.80 2jzpA20 ASN 9 HD21 -0.00 0.08 -0.05 -0.04 7.03 7.02 2jzpA20 ASN 9 HD22 -0.00 -0.03 -0.06 -0.04 7.74 7.61 2jzpA20 LEU 10 H -0.09 0.74 0.34 -0.55 8.37 8.81 2jzpA20 LEU 10 HA -0.17 0.26 0.93 -0.75 4.35 4.61 2jzpA20 LEU 10 HB2 -0.17 -0.02 0.12 -0.04 1.64 1.53 2jzpA20 LEU 10 HB3 -0.13 0.01 -0.09 -0.04 1.64 1.38 2jzpA20 LEU 10 HG -0.10 -0.02 -0.41 -0.04 1.64 1.08 2jzpA20 LEU 10 HD13 0.13 0.02 -0.24 -0.04 0.93 0.80 2jzpA20 LEU 10 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.66 2jzpA20 ILE 11 H -0.11 0.57 0.24 -0.55 8.25 8.40 2jzpA20 ILE 11 HA -0.12 0.09 0.92 -0.75 4.18 4.32 2jzpA20 ILE 11 HB 0.00 -0.00 0.22 -0.04 1.89 2.07 2jzpA20 ILE 11 HG12 0.00 0.01 -0.01 -0.04 1.49 1.44 2jzpA20 ILE 11 HG13 -0.03 -0.01 -0.06 -0.04 1.21 1.07 2jzpA20 ILE 11 HG23 0.05 0.02 -0.08 -0.04 0.93 0.88 2jzpA20 ILE 11 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.71 2jzpA20 PHE 12 H 0.06 0.53 0.29 -0.55 8.34 8.66 2jzpA20 PHE 12 HA 0.25 0.12 0.73 -0.75 4.62 4.96 2jzpA20 PHE 12 HB2 0.03 -0.01 -0.06 -0.04 3.15 3.07 2jzpA20 PHE 12 HB3 -0.04 -0.05 0.02 -0.04 3.06 2.95 2jzpA20 PHE 12 HD2 -0.24 -0.05 -0.26 -0.04 7.28 6.69 2jzpA20 PHE 12 HE2 -0.10 0.07 -0.21 -0.04 7.38 7.11 2jzpA20 PHE 12 HZ 0.03 -0.00 -0.13 -0.04 7.32 7.18 2jzpA20 ALA 13 H 0.24 0.21 0.11 -0.55 8.40 8.42 2jzpA20 ALA 13 HA 0.12 0.14 0.39 -0.75 4.34 4.24 2jzpA20 ALA 13 HB3 0.11 0.05 -0.01 -0.04 1.41 1.53 2jzpA20 ASN 14 H 0.12 0.03 -0.44 -0.55 8.53 7.69 2jzpA20 ASN 14 HA 0.03 0.19 0.62 -0.75 4.76 4.85 2jzpA20 ASN 14 HB2 -0.01 0.04 0.16 -0.04 2.88 3.03 2jzpA20 ASN 14 HB3 -0.02 0.04 0.04 -0.04 2.79 2.80 2jzpA20 ASN 14 HD21 -0.15 0.06 0.00 -0.04 7.03 6.90 2jzpA20 ASN 14 HD22 -0.33 0.01 -0.04 -0.04 7.74 7.34 2jzpA20 GLY 15 H 0.09 0.26 -0.48 -0.55 8.43 7.76 2jzpA20 GLY 15 HA2 0.06 0.03 0.28 -0.51 4.01 3.88 2jzpA20 GLY 15 HA3 0.05 0.08 0.42 -0.51 4.01 4.05 2jzpA20 SER 16 H 0.15 -0.05 -0.47 -0.55 8.46 7.54 2jzpA20 SER 16 HA 0.11 0.19 0.79 -0.75 4.49 4.82 2jzpA20 SER 16 HB2 0.09 0.06 -0.03 -0.04 3.95 4.02 2jzpA20 SER 16 HB3 0.26 -0.04 -0.02 -0.04 3.93 4.09 2jzpA20 THR 17 H 0.19 0.24 0.23 -0.55 8.28 8.39 2jzpA20 THR 17 HA -0.18 0.15 0.84 -0.75 4.39 4.43 2jzpA20 THR 17 HB -0.05 0.00 0.08 -0.04 4.32 4.31 2jzpA20 THR 17 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 2jzpA20 GLN 18 H -0.20 0.61 0.33 -0.55 8.47 8.66 2jzpA20 GLN 18 HA 0.06 0.08 0.68 -0.75 4.36 4.43 2jzpA20 GLN 18 HB2 0.30 0.06 -0.12 -0.04 2.15 2.35 2jzpA20 GLN 18 HB3 -0.13 -0.00 0.01 -0.04 2.02 1.86 2jzpA20 GLN 18 HG2 0.48 -0.01 -0.09 -0.04 2.40 2.74 2jzpA20 GLN 18 HG3 0.16 0.00 -0.21 -0.04 2.39 2.29 2jzpA20 GLN 18 HE21 0.34 -0.01 -0.02 -0.04 6.97 7.25 2jzpA20 GLN 18 HE22 0.18 -0.01 0.04 -0.04 7.69 7.86 2jzpA20 THR 19 H -0.01 0.27 0.21 -0.55 8.28 8.20 2jzpA20 THR 19 HA -0.04 0.31 1.08 -0.75 4.39 4.98 2jzpA20 THR 19 HB -0.04 -0.01 0.07 -0.04 4.32 4.29 2jzpA20 THR 19 HG23 -0.04 0.01 0.01 -0.04 1.22 1.17 2jzpA20 ALA 20 H -0.08 0.61 0.38 -0.55 8.40 8.77 2jzpA20 ALA 20 HA -0.27 0.14 0.74 -0.75 4.34 4.20 2jzpA20 ALA 20 HB3 -0.50 0.01 -0.05 -0.04 1.41 0.83 2jzpA20 GLU 21 H -0.46 0.25 0.11 -0.55 8.60 7.95 2jzpA20 GLU 21 HA -0.10 0.26 0.89 -0.75 4.29 4.59 2jzpA20 GLU 21 HB2 -0.16 -0.03 0.09 -0.04 2.09 1.95 2jzpA20 GLU 21 HB3 -0.10 0.01 -0.07 -0.04 1.99 1.80 2jzpA20 GLU 21 HG2 -0.05 0.05 -0.07 -0.04 2.34 2.23 2jzpA20 GLU 21 HG3 -0.09 -0.03 -0.26 -0.04 2.34 1.92 2jzpA20 PHE 22 H 0.09 0.66 0.29 -0.55 8.34 8.83 2jzpA20 PHE 22 HA -0.05 0.12 0.88 -0.75 4.62 4.81 2jzpA20 PHE 22 HB2 -0.05 0.09 0.16 -0.04 3.15 3.30 2jzpA20 PHE 22 HB3 -0.04 -0.01 0.10 -0.04 3.06 3.07 2jzpA20 PHE 22 HD2 -0.08 0.05 -0.04 -0.04 7.28 7.18 2jzpA20 PHE 22 HE2 -0.15 0.01 -0.08 -0.04 7.38 7.12 2jzpA20 PHE 22 HZ -0.52 0.01 -0.09 -0.04 7.32 6.69 2jzpA20 GLN 23 H 0.11 0.19 0.22 -0.55 8.47 8.44 2jzpA20 GLN 23 HA 0.06 0.39 1.05 -0.75 4.36 5.11 2jzpA20 GLN 23 HB2 0.02 -0.01 -0.02 -0.04 2.15 2.10 2jzpA20 GLN 23 HB3 0.02 -0.02 0.03 -0.04 2.02 2.00 2jzpA20 GLN 23 HG2 0.00 0.02 -0.19 -0.04 2.40 2.20 2jzpA20 GLN 23 HG3 -0.02 -0.01 -0.40 -0.04 2.39 1.92 2jzpA20 GLN 23 HE21 -0.04 0.02 -0.07 -0.04 6.97 6.85 2jzpA20 GLN 23 HE22 -0.03 0.00 -0.06 -0.04 7.69 7.57 2jzpA20 GLY 24 H 0.05 0.37 0.29 -0.55 8.43 8.59 2jzpA20 GLY 24 HA2 0.04 0.05 0.34 -0.51 4.01 3.93 2jzpA20 GLY 24 HA3 0.05 0.11 0.84 -0.51 4.01 4.49 2jzpA20 THR 25 H 0.05 0.11 0.21 -0.55 8.28 8.10 2jzpA20 THR 25 HA 0.09 0.25 0.65 -0.75 4.39 4.62 2jzpA20 THR 25 HB 0.08 -0.04 0.18 -0.04 4.32 4.49 2jzpA20 THR 25 HG23 0.04 0.10 0.17 -0.04 1.22 1.49 2jzpA20 PHE 26 H 0.23 0.21 0.15 -0.55 8.34 8.38 2jzpA20 PHE 26 HA 0.04 0.15 0.32 -0.75 4.62 4.37 2jzpA20 PHE 26 HB2 0.04 0.06 0.12 -0.04 3.15 3.33 2jzpA20 PHE 26 HB3 0.02 -0.07 0.15 -0.04 3.06 3.12 2jzpA20 PHE 26 HD2 0.01 -0.01 0.01 -0.04 7.28 7.25 2jzpA20 PHE 26 HE2 -0.03 0.06 0.01 -0.04 7.38 7.37 2jzpA20 PHE 26 HZ -0.04 -0.00 -0.02 -0.04 7.32 7.22 2jzpA20 GLU 27 H 0.04 0.10 -0.11 -0.55 8.60 8.08 2jzpA20 GLU 27 HA -0.27 0.12 0.34 -0.75 4.29 3.73 2jzpA20 GLU 27 HB2 -0.08 0.06 0.03 -0.04 2.09 2.06 2jzpA20 GLU 27 HB3 -0.09 0.03 0.07 -0.04 1.99 1.97 2jzpA20 GLU 27 HG2 0.01 -0.17 0.00 -0.04 2.34 2.14 2jzpA20 GLU 27 HG3 -0.02 0.06 -0.19 -0.04 2.34 2.15 2jzpA20 GLN 28 H 0.01 0.09 -0.36 -0.55 8.47 7.66 2jzpA20 GLN 28 HA -0.03 0.09 0.49 -0.75 4.36 4.15 2jzpA20 GLN 28 HB2 0.02 -0.03 0.13 -0.04 2.15 2.24 2jzpA20 GLN 28 HB3 0.01 0.08 -0.01 -0.04 2.02 2.06 2jzpA20 GLN 28 HG2 0.01 -0.06 0.03 -0.04 2.40 2.34 2jzpA20 GLN 28 HG3 0.02 0.03 0.07 -0.04 2.39 2.47 2jzpA20 GLN 28 HE21 -0.00 -0.04 -0.08 -0.04 6.97 6.81 2jzpA20 GLN 28 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.67 2jzpA20 ALA 29 H 0.03 0.55 -0.19 -0.55 8.40 8.24 2jzpA20 ALA 29 HA -0.01 0.02 0.19 -0.75 4.34 3.80 2jzpA20 ALA 29 HB3 0.10 0.03 -0.20 -0.04 1.41 1.30 2jzpA20 THR 30 H -0.10 0.24 -0.67 -0.55 8.28 7.20 2jzpA20 THR 30 HA -0.32 0.05 0.42 -0.75 4.39 3.78 2jzpA20 THR 30 HB -0.24 0.06 0.17 -0.04 4.32 4.26 2jzpA20 THR 30 HG23 -0.22 -0.02 -0.12 -0.04 1.22 0.82 2jzpA20 SER 31 H -0.13 0.58 0.00 -0.55 8.46 8.36 2jzpA20 SER 31 HA 0.06 0.01 0.42 -0.75 4.49 4.23 2jzpA20 SER 31 HB2 -0.04 0.12 0.24 -0.04 3.95 4.23 2jzpA20 SER 31 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.88 2jzpA20 GLU 32 H -0.20 0.64 -0.22 -0.55 8.60 8.28 2jzpA20 GLU 32 HA -0.25 0.00 0.32 -0.75 4.29 3.61 2jzpA20 GLU 32 HB2 -0.34 0.09 0.13 -0.04 2.09 1.93 2jzpA20 GLU 32 HB3 -1.08 -0.03 -0.02 -0.04 1.99 0.82 2jzpA20 GLU 32 HG2 -0.09 0.02 -0.00 -0.04 2.34 2.23 2jzpA20 GLU 32 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.24 2jzpA20 ALA 33 H -0.50 0.54 -0.24 -0.55 8.40 7.66 2jzpA20 ALA 33 HA -0.51 -0.01 0.32 -0.75 4.34 3.38 2jzpA20 ALA 33 HB3 -0.30 0.05 0.04 -0.04 1.41 1.16 2jzpA20 TYR 34 H -0.26 0.41 -0.31 -0.55 8.29 7.57 2jzpA20 TYR 34 HA -0.04 0.03 0.44 -0.75 4.56 4.23 2jzpA20 TYR 34 HB2 0.05 0.12 0.10 -0.04 3.06 3.29 2jzpA20 TYR 34 HB3 0.27 -0.04 0.02 -0.04 2.98 3.19 2jzpA20 TYR 34 HD2 0.09 -0.03 -0.12 -0.04 7.15 7.05 2jzpA20 TYR 34 HE2 0.07 -0.04 -0.12 -0.04 6.85 6.72 2jzpA20 ALA 35 H -0.00 0.53 -0.14 -0.55 8.40 8.25 2jzpA20 ALA 35 HA 0.10 0.02 0.41 -0.75 4.34 4.11 2jzpA20 ALA 35 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2jzpA20 TYR 36 H 0.00 0.60 -0.11 -0.55 8.29 8.23 2jzpA20 TYR 36 HA 0.04 0.04 0.41 -0.75 4.56 4.29 2jzpA20 TYR 36 HB2 0.03 0.01 0.06 -0.04 3.06 3.12 2jzpA20 TYR 36 HB3 -0.06 0.10 0.09 -0.04 2.98 3.07 2jzpA20 TYR 36 HD2 0.11 0.01 -0.11 -0.04 7.15 7.12 2jzpA20 TYR 36 HE2 0.10 -0.01 -0.11 -0.04 6.85 6.80 2jzpA20 ALA 37 H -0.07 0.49 -0.18 -0.55 8.40 8.09 2jzpA20 ALA 37 HA -0.23 0.02 0.27 -0.75 4.34 3.65 2jzpA20 ALA 37 HB3 -1.34 0.02 0.02 -0.04 1.41 0.06 2jzpA20 ASP 38 H 0.13 0.39 -0.48 -0.55 8.40 7.89 2jzpA20 ASP 38 HA 0.49 0.01 0.44 -0.75 4.63 4.82 2jzpA20 ASP 38 HB2 0.33 0.09 0.13 -0.04 2.71 3.22 2jzpA20 ASP 38 HB3 0.16 0.17 0.17 -0.04 2.70 3.16 2jzpA20 THR 39 H 0.03 0.44 -0.22 -0.55 8.28 7.98 2jzpA20 THR 39 HA 0.03 0.05 0.41 -0.75 4.39 4.12 2jzpA20 THR 39 HB 0.02 0.03 0.11 -0.04 4.32 4.44 2jzpA20 THR 39 HG23 -0.10 0.01 0.03 -0.04 1.22 1.12 2jzpA20 LEU 40 H 0.08 0.26 -0.88 -0.55 8.37 7.29 2jzpA20 LEU 40 HA -0.08 0.08 0.74 -0.75 4.35 4.33 2jzpA20 LEU 40 HB2 0.16 0.18 -0.01 -0.04 1.64 1.93 2jzpA20 LEU 40 HB3 -0.12 -0.08 0.02 -0.04 1.64 1.41 2jzpA20 LEU 40 HG -0.29 0.05 -0.35 -0.04 1.64 1.01 2jzpA20 LEU 40 HD13 -0.16 -0.01 -0.17 -0.04 0.93 0.55 2jzpA20 LEU 40 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.71 2jzpA20 LYS 41 H 0.24 0.31 -0.01 -0.55 8.42 8.41 2jzpA20 LYS 41 HA 0.52 0.31 0.41 -0.75 4.32 4.80 2jzpA20 LYS 41 HB2 0.60 0.08 0.21 -0.04 1.87 2.72 2jzpA20 LYS 41 HB3 0.23 0.02 0.09 -0.04 1.79 2.09 2jzpA20 LYS 41 HG2 0.21 -0.06 -0.16 -0.04 1.46 1.41 2jzpA20 LYS 41 HG3 0.32 -0.04 0.07 -0.04 1.46 1.76 2jzpA20 LYS 41 HD2 0.07 -0.01 -0.06 -0.04 1.69 1.65 2jzpA20 LYS 41 HD3 -0.05 -0.06 -0.00 -0.04 1.68 1.53 2jzpA20 LYS 41 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.88 2jzpA20 LYS 41 HE3 0.27 0.08 0.08 -0.04 2.99 3.38 2jzpA20 GLN 42 H 0.06 0.12 -0.36 -0.55 8.47 7.74 2jzpA20 GLN 42 HA 0.04 0.17 0.67 -0.75 4.36 4.49 2jzpA20 GLN 42 HB2 0.03 0.02 0.02 -0.04 2.15 2.18 2jzpA20 GLN 42 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 2jzpA20 GLN 42 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.35 2jzpA20 GLN 42 HG3 -0.00 0.01 -0.08 -0.04 2.39 2.28 2jzpA20 GLN 42 HE21 0.01 0.01 0.16 -0.04 6.97 7.10 2jzpA20 GLN 42 HE22 0.01 -0.01 0.06 -0.04 7.69 7.72 2jzpA20 ASP 43 H -0.05 0.12 -0.12 -0.55 8.40 7.80 2jzpA20 ASP 43 HA -0.07 0.14 0.57 -0.75 4.63 4.51 2jzpA20 ASP 43 HB2 -0.15 0.04 0.08 -0.04 2.71 2.64 2jzpA20 ASP 43 HB3 -0.17 0.00 0.02 -0.04 2.70 2.52 2jzpA20 ASN 44 H -0.13 0.24 -0.11 -0.55 8.53 7.98 2jzpA20 ASN 44 HA -0.17 0.10 0.82 -0.75 4.76 4.76 2jzpA20 ASN 44 HB2 -1.16 0.21 -0.01 -0.04 2.88 1.88 2jzpA20 ASN 44 HB3 -0.84 -0.14 0.09 -0.04 2.79 1.85 2jzpA20 ASN 44 HD21 -0.44 0.45 0.11 -0.04 7.03 7.12 2jzpA20 ASN 44 HD22 -0.56 -0.04 -0.06 -0.04 7.74 7.03 2jzpA20 GLY 45 H 0.06 0.10 -0.24 -0.55 8.43 7.81 2jzpA20 GLY 45 HA2 0.11 0.09 0.33 -0.51 4.01 4.04 2jzpA20 GLY 45 HA3 0.15 -0.06 0.76 -0.51 4.01 4.35 2jzpA20 GLU 46 H 0.12 0.28 0.19 -0.55 8.60 8.64 2jzpA20 GLU 46 HA 0.04 0.08 0.62 -0.75 4.29 4.28 2jzpA20 GLU 46 HB2 -0.13 0.02 0.13 -0.04 2.09 2.07 2jzpA20 GLU 46 HB3 -0.03 0.00 0.15 -0.04 1.99 2.07 2jzpA20 GLU 46 HG2 0.05 0.14 0.08 -0.04 2.34 2.58 2jzpA20 GLU 46 HG3 0.04 -0.06 -0.18 -0.04 2.34 2.10 2jzpA20 TRP 47 H -0.45 0.20 0.23 -0.55 7.97 7.40 2jzpA20 TRP 47 HA -0.09 0.22 0.97 -0.75 4.62 4.97 2jzpA20 TRP 47 HB2 -0.44 0.05 -0.06 -0.04 3.23 2.75 2jzpA20 TRP 47 HB3 -0.80 0.02 -0.24 -0.04 3.23 2.17 2jzpA20 TRP 47 HD1 0.23 0.19 -0.12 -0.04 7.22 7.47 2jzpA20 TRP 47 HE1 0.10 0.07 -0.27 -0.04 10.20 10.05 2jzpA20 TRP 47 HE3 -0.11 0.10 -0.48 -0.04 7.59 7.06 2jzpA20 TRP 47 HZ2 0.02 0.06 -0.09 -0.04 7.44 7.39 2jzpA20 TRP 47 HZ3 -0.02 -0.04 -0.16 -0.04 7.13 6.86 2jzpA20 TRP 47 HH2 -0.07 -0.04 -0.03 -0.04 7.19 7.01 2jzpA20 THR 48 H 0.14 0.60 0.37 -0.55 8.28 8.85 2jzpA20 THR 48 HA 0.02 0.14 0.86 -0.75 4.39 4.66 2jzpA20 THR 48 HB 0.04 0.01 0.09 -0.04 4.32 4.42 2jzpA20 THR 48 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 2jzpA20 VAL 49 H 0.09 0.25 0.23 -0.55 8.24 8.26 2jzpA20 VAL 49 HA 0.13 0.38 0.86 -0.75 4.13 4.75 2jzpA20 VAL 49 HB 0.47 0.05 -0.18 -0.04 2.12 2.42 2jzpA20 VAL 49 HG13 0.23 -0.01 -0.08 -0.04 0.97 1.07 2jzpA20 VAL 49 HG23 0.25 -0.02 -0.16 -0.04 0.95 0.98 2jzpA20 ASP 50 H 0.08 0.33 0.24 -0.55 8.40 8.50 2jzpA20 ASP 50 HA 0.05 0.14 0.85 -0.75 4.63 4.91 2jzpA20 ASP 50 HB2 0.04 0.05 -0.07 -0.04 2.71 2.68 2jzpA20 ASP 50 HB3 0.03 -0.06 0.07 -0.04 2.70 2.70 2jzpA20 VAL 51 H 0.05 0.21 0.12 -0.55 8.24 8.06 2jzpA20 VAL 51 HA 0.05 0.15 0.80 -0.75 4.13 4.38 2jzpA20 VAL 51 HB 0.05 -0.00 0.18 -0.04 2.12 2.30 2jzpA20 VAL 51 HG13 0.05 -0.00 -0.08 -0.04 0.97 0.90 2jzpA20 VAL 51 HG23 0.09 0.01 -0.08 -0.04 0.95 0.93 2jzpA20 ALA 52 H 0.02 0.62 0.30 -0.55 8.40 8.79 2jzpA20 ALA 52 HA -0.00 0.15 0.78 -0.75 4.34 4.52 2jzpA20 ALA 52 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 2jzpA20 ASP 53 H -0.00 0.20 0.16 -0.55 8.40 8.21 2jzpA20 ASP 53 HA 0.01 0.09 0.38 -0.75 4.63 4.36 2jzpA20 ASP 53 HB2 0.05 -0.01 -0.01 -0.04 2.71 2.70 2jzpA20 ASP 53 HB3 0.11 0.07 0.17 -0.04 2.70 3.01 2jzpA20 GLN 54 H -0.07 0.11 -0.10 -0.55 8.47 7.86 2jzpA20 GLN 54 HA -0.16 0.05 0.21 -0.75 4.36 3.70 2jzpA20 GLN 54 HB2 -0.20 0.09 -0.20 -0.04 2.15 1.80 2jzpA20 GLN 54 HB3 -0.30 0.04 0.16 -0.04 2.02 1.88 2jzpA20 GLN 54 HG2 -0.07 0.02 0.04 -0.04 2.40 2.36 2jzpA20 GLN 54 HG3 -0.02 -0.07 -0.06 -0.04 2.39 2.19 2jzpA20 GLN 54 HE21 -0.05 0.00 0.02 -0.04 6.97 6.90 2jzpA20 GLN 54 HE22 0.01 0.01 0.00 -0.04 7.69 7.68 2jzpA20 GLY 55 H -0.18 0.35 -0.69 -0.55 8.43 7.35 2jzpA20 GLY 55 HA2 -0.02 -0.03 0.23 -0.51 4.01 3.67 2jzpA20 GLY 55 HA3 -0.22 0.12 0.73 -0.51 4.01 4.13 2jzpA20 TYR 56 H -0.26 0.54 0.09 -0.55 8.29 8.11 2jzpA20 TYR 56 HA 0.03 0.13 0.82 -0.75 4.56 4.78 2jzpA20 TYR 56 HB2 -0.01 0.01 0.14 -0.04 3.06 3.16 2jzpA20 TYR 56 HB3 -0.01 0.10 0.25 -0.04 2.98 3.29 2jzpA20 TYR 56 HD2 -0.03 0.01 -0.10 -0.04 7.15 6.99 2jzpA20 TYR 56 HE2 -0.10 -0.06 -0.07 -0.04 6.85 6.59 2jzpA20 THR 57 H 0.04 0.32 0.02 -0.55 8.28 8.11 2jzpA20 THR 57 HA 0.05 0.31 0.99 -0.75 4.39 4.99 2jzpA20 THR 57 HB 0.03 -0.15 -0.07 -0.04 4.32 4.09 2jzpA20 THR 57 HG23 0.02 0.00 -0.12 -0.04 1.22 1.08 2jzpA20 LEU 58 H 0.03 0.83 0.36 -0.55 8.37 9.04 2jzpA20 LEU 58 HA 0.03 0.25 1.00 -0.75 4.35 4.88 2jzpA20 LEU 58 HB2 -0.00 -0.01 0.16 -0.04 1.64 1.75 2jzpA20 LEU 58 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.56 2jzpA20 LEU 58 HG 0.02 -0.01 -0.28 -0.04 1.64 1.32 2jzpA20 LEU 58 HD13 -0.13 -0.00 -0.12 -0.04 0.93 0.64 2jzpA20 LEU 58 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2jzpA20 ASN 59 H 0.03 0.55 0.27 -0.55 8.53 8.84 2jzpA20 ASN 59 HA -0.01 0.20 0.99 -0.75 4.76 5.19 2jzpA20 ASN 59 HB2 0.02 -0.07 0.20 -0.04 2.88 2.99 2jzpA20 ASN 59 HB3 0.01 0.06 0.03 -0.04 2.79 2.84 2jzpA20 ASN 59 HD21 0.02 -0.03 -0.09 -0.04 7.03 6.88 2jzpA20 ASN 59 HD22 0.01 -0.03 -0.11 -0.04 7.74 7.57 2jzpA20 ILE 60 H -0.06 0.72 0.31 -0.55 8.25 8.67 2jzpA20 ILE 60 HA -0.00 0.30 1.05 -0.75 4.18 4.77 2jzpA20 ILE 60 HB -0.24 0.01 0.10 -0.04 1.89 1.71 2jzpA20 ILE 60 HG12 -0.04 -0.01 -0.13 -0.04 1.49 1.27 2jzpA20 ILE 60 HG13 -0.07 -0.07 -0.22 -0.04 1.21 0.80 2jzpA20 ILE 60 HG23 -0.60 0.01 -0.11 -0.04 0.93 0.18 2jzpA20 ILE 60 HD13 -0.28 -0.01 -0.14 -0.04 0.88 0.40 2jzpA20 GLN 61 H -0.01 0.55 0.29 -0.55 8.47 8.75 2jzpA20 GLN 61 HA -0.03 0.17 0.93 -0.75 4.36 4.67 2jzpA20 GLN 61 HB2 0.03 -0.08 0.03 -0.04 2.15 2.09 2jzpA20 GLN 61 HB3 0.05 0.12 -0.09 -0.04 2.02 2.07 2jzpA20 GLN 61 HG2 0.02 0.04 0.01 -0.04 2.40 2.41 2jzpA20 GLN 61 HG3 0.01 -0.05 -0.33 -0.04 2.39 1.97 2jzpA20 GLN 61 HE21 0.05 0.10 -0.06 -0.04 6.97 7.02 2jzpA20 GLN 61 HE22 0.04 -0.02 -0.05 -0.04 7.69 7.61 2jzpA20 PHE 62 H 0.19 0.50 0.24 -0.55 8.34 8.72 2jzpA20 PHE 62 HA 0.24 0.19 0.79 -0.75 4.62 5.09 2jzpA20 PHE 62 HB2 0.18 -0.14 0.24 -0.04 3.15 3.38 2jzpA20 PHE 62 HB3 0.18 0.19 0.05 -0.04 3.06 3.44 2jzpA20 PHE 62 HD2 0.19 0.20 -0.31 -0.04 7.28 7.31 2jzpA20 PHE 62 HE2 0.07 0.01 -0.25 -0.04 7.38 7.16 2jzpA20 PHE 62 HZ -0.16 -0.00 -0.13 -0.04 7.32 6.99 2jzpA20 ALA 63 H 0.27 0.72 0.29 -0.55 8.40 9.13 2jzpA20 ALA 63 HA 0.12 0.11 0.73 -0.75 4.34 4.54 2jzpA20 ALA 63 HB3 0.08 -0.01 0.00 -0.04 1.41 1.44 2jzpA20 GLY 64 H 0.21 0.17 0.12 -0.55 8.43 8.38 2jzpA20 GLY 64 HA2 0.09 0.18 0.14 -0.51 4.01 3.92 2jzpA20 GLY 64 HA3 0.07 0.19 0.63 -0.51 4.01 4.38