============================================================================= 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 5.378 1.057 -5.816 -99.200 -91.000 PHE 22 1.000 -8.274 -0.310 -5.009 -99.200 -91.000 PHE 26 1.000 -14.789 0.863 6.121 -99.200 -91.000 TYR 34 0.840 -6.197 -4.416 2.987 -99.200 -91.000 TYR 36 0.840 -3.116 -2.079 -8.018 -99.200 -91.000 TRP 47 1.040 1.459 -6.289 1.215 -99.200 -91.000 TRP6 47 1.020 -0.723 -5.766 2.057 -99.200 -91.000 TYR 56 0.840 -14.212 6.609 5.048 -99.200 -91.000 PHE 62 1.000 4.889 -2.761 -1.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA19 MET 1 HA 0.01 -0.11 0.19 -0.75 4.52 3.85 2jzpA19 MET 1 HB2 0.00 -0.00 0.05 -0.04 2.15 2.16 2jzpA19 MET 1 HB3 0.00 0.01 0.08 -0.04 2.03 2.08 2jzpA19 MET 1 HG2 0.00 -0.02 -0.20 -0.04 2.63 2.37 2jzpA19 MET 1 HG3 0.01 -0.03 -0.04 -0.04 2.56 2.45 2jzpA19 MET 1 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.05 2jzpA19 GLU 2 H 0.02 0.17 -0.03 -0.55 8.60 8.20 2jzpA19 GLU 2 HA 0.01 0.07 0.57 -0.75 4.29 4.20 2jzpA19 GLU 2 HB2 0.03 -0.01 0.07 -0.04 2.09 2.13 2jzpA19 GLU 2 HB3 0.02 0.16 -0.02 -0.04 1.99 2.11 2jzpA19 GLU 2 HG2 0.03 -0.09 0.09 -0.04 2.34 2.33 2jzpA19 GLU 2 HG3 0.02 0.01 -0.02 -0.04 2.34 2.31 2jzpA19 GLU 3 H 0.01 0.24 0.15 -0.55 8.60 8.46 2jzpA19 GLU 3 HA 0.04 0.12 0.72 -0.75 4.29 4.41 2jzpA19 GLU 3 HB2 0.00 0.02 0.00 -0.04 2.09 2.07 2jzpA19 GLU 3 HB3 0.01 0.00 0.17 -0.04 1.99 2.14 2jzpA19 GLU 3 HG2 0.02 -0.02 -0.22 -0.04 2.34 2.08 2jzpA19 GLU 3 HG3 0.01 -0.14 -0.54 -0.04 2.34 1.64 2jzpA19 VAL 4 H 0.02 0.66 0.38 -0.55 8.24 8.76 2jzpA19 VAL 4 HA -0.06 0.14 0.61 -0.75 4.13 4.07 2jzpA19 VAL 4 HB -0.06 0.04 0.09 -0.04 2.12 2.15 2jzpA19 VAL 4 HG13 0.14 0.01 -0.12 -0.04 0.97 0.96 2jzpA19 VAL 4 HG23 0.12 -0.03 -0.23 -0.04 0.95 0.77 2jzpA19 THR 5 H -0.17 0.26 0.21 -0.55 8.28 8.04 2jzpA19 THR 5 HA -0.04 0.25 1.08 -0.75 4.39 4.92 2jzpA19 THR 5 HB -0.10 -0.01 0.09 -0.04 4.32 4.26 2jzpA19 THR 5 HG23 -0.06 0.01 -0.05 -0.04 1.22 1.08 2jzpA19 ILE 6 H -0.00 0.73 0.34 -0.55 8.25 8.78 2jzpA19 ILE 6 HA 0.02 0.26 0.97 -0.75 4.18 4.67 2jzpA19 ILE 6 HB -0.02 -0.06 -0.08 -0.04 1.89 1.68 2jzpA19 ILE 6 HG12 -0.02 0.06 -0.23 -0.04 1.49 1.27 2jzpA19 ILE 6 HG13 -0.09 -0.12 -0.51 -0.04 1.21 0.45 2jzpA19 ILE 6 HG23 -0.07 0.01 -0.14 -0.04 0.93 0.70 2jzpA19 ILE 6 HD13 -0.43 -0.03 -0.21 -0.04 0.88 0.16 2jzpA19 LYS 7 H 0.02 0.68 0.32 -0.55 8.42 8.89 2jzpA19 LYS 7 HA -0.01 0.17 1.10 -0.75 4.32 4.83 2jzpA19 LYS 7 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 2jzpA19 LYS 7 HB3 0.00 0.00 0.21 -0.04 1.79 1.96 2jzpA19 LYS 7 HG2 -0.02 0.04 -0.09 -0.04 1.46 1.35 2jzpA19 LYS 7 HG3 -0.05 -0.00 0.03 -0.04 1.46 1.39 2jzpA19 LYS 7 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.53 2jzpA19 LYS 7 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.54 2jzpA19 LYS 7 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2jzpA19 LYS 7 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2jzpA19 ALA 8 H 0.03 0.80 0.33 -0.55 8.40 9.01 2jzpA19 ALA 8 HA 0.02 0.25 1.11 -0.75 4.34 4.96 2jzpA19 ALA 8 HB3 0.10 -0.01 0.02 -0.04 1.41 1.47 2jzpA19 ASN 9 H -0.02 0.68 0.39 -0.55 8.53 9.04 2jzpA19 ASN 9 HA -0.03 0.11 0.87 -0.75 4.76 4.95 2jzpA19 ASN 9 HB2 -0.03 -0.06 0.19 -0.04 2.88 2.94 2jzpA19 ASN 9 HB3 -0.04 0.05 -0.05 -0.04 2.79 2.72 2jzpA19 ASN 9 HD21 -0.00 -0.00 -0.13 -0.04 7.03 6.85 2jzpA19 ASN 9 HD22 -0.00 -0.01 -0.08 -0.04 7.74 7.60 2jzpA19 LEU 10 H -0.09 0.66 0.38 -0.55 8.37 8.77 2jzpA19 LEU 10 HA -0.24 0.31 0.91 -0.75 4.35 4.57 2jzpA19 LEU 10 HB2 -0.25 -0.05 0.15 -0.04 1.64 1.45 2jzpA19 LEU 10 HB3 -0.51 -0.01 -0.05 -0.04 1.64 1.03 2jzpA19 LEU 10 HG -0.02 0.01 -0.37 -0.04 1.64 1.22 2jzpA19 LEU 10 HD13 0.25 -0.03 -0.22 -0.04 0.93 0.88 2jzpA19 LEU 10 HD23 -0.05 0.02 -0.13 -0.04 0.89 0.69 2jzpA19 ILE 11 H -0.22 0.67 0.22 -0.55 8.25 8.37 2jzpA19 ILE 11 HA -0.09 0.18 0.91 -0.75 4.18 4.42 2jzpA19 ILE 11 HB -0.03 -0.08 0.19 -0.04 1.89 1.92 2jzpA19 ILE 11 HG12 -0.02 -0.01 -0.11 -0.04 1.49 1.32 2jzpA19 ILE 11 HG13 -0.04 0.03 -0.18 -0.04 1.21 0.98 2jzpA19 ILE 11 HG23 0.03 0.03 -0.06 -0.04 0.93 0.89 2jzpA19 ILE 11 HD13 -0.06 -0.04 -0.50 -0.04 0.88 0.24 2jzpA19 PHE 12 H 0.05 0.60 0.11 -0.55 8.34 8.54 2jzpA19 PHE 12 HA 0.26 0.11 0.67 -0.75 4.62 4.90 2jzpA19 PHE 12 HB2 0.03 0.04 -0.04 -0.04 3.15 3.14 2jzpA19 PHE 12 HB3 -0.05 -0.13 0.05 -0.04 3.06 2.89 2jzpA19 PHE 12 HD2 -0.19 0.01 -0.26 -0.04 7.28 6.79 2jzpA19 PHE 12 HE2 -0.01 0.02 -0.20 -0.04 7.38 7.16 2jzpA19 PHE 12 HZ 0.05 -0.00 -0.12 -0.04 7.32 7.20 2jzpA19 ALA 13 H 0.20 0.18 0.15 -0.55 8.40 8.38 2jzpA19 ALA 13 HA 0.13 0.19 0.39 -0.75 4.34 4.30 2jzpA19 ALA 13 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 2jzpA19 ASN 14 H 0.10 0.02 -0.24 -0.55 8.53 7.86 2jzpA19 ASN 14 HA 0.03 0.13 0.37 -0.75 4.76 4.54 2jzpA19 ASN 14 HB2 -0.02 -0.04 0.03 -0.04 2.88 2.81 2jzpA19 ASN 14 HB3 -0.01 0.01 0.13 -0.04 2.79 2.88 2jzpA19 ASN 14 HD21 -0.09 -0.06 0.03 -0.04 7.03 6.87 2jzpA19 ASN 14 HD22 -0.07 0.05 0.01 -0.04 7.74 7.69 2jzpA19 GLY 15 H 0.11 0.37 -0.86 -0.55 8.43 7.50 2jzpA19 GLY 15 HA2 0.07 0.05 0.28 -0.51 4.01 3.90 2jzpA19 GLY 15 HA3 0.06 0.05 0.39 -0.51 4.01 4.00 2jzpA19 SER 16 H 0.13 -0.03 -0.91 -0.55 8.46 7.10 2jzpA19 SER 16 HA 0.10 0.08 0.46 -0.75 4.49 4.38 2jzpA19 SER 16 HB2 0.17 0.06 -0.00 -0.04 3.95 4.14 2jzpA19 SER 16 HB3 0.07 0.05 0.03 -0.04 3.93 4.04 2jzpA19 THR 17 H 0.13 0.19 0.23 -0.55 8.28 8.28 2jzpA19 THR 17 HA 0.01 0.32 0.97 -0.75 4.39 4.94 2jzpA19 THR 17 HB 0.01 -0.01 0.11 -0.04 4.32 4.39 2jzpA19 THR 17 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 2jzpA19 GLN 18 H -0.05 0.61 0.38 -0.55 8.47 8.86 2jzpA19 GLN 18 HA 0.08 0.08 0.56 -0.75 4.36 4.33 2jzpA19 GLN 18 HB2 0.35 0.06 -0.09 -0.04 2.15 2.44 2jzpA19 GLN 18 HB3 0.17 -0.03 -0.01 -0.04 2.02 2.10 2jzpA19 GLN 18 HG2 0.12 0.08 -0.07 -0.04 2.40 2.49 2jzpA19 GLN 18 HG3 0.14 0.01 0.10 -0.04 2.39 2.59 2jzpA19 GLN 18 HE21 0.32 0.00 -0.06 -0.04 6.97 7.20 2jzpA19 GLN 18 HE22 0.26 -0.01 -0.06 -0.04 7.69 7.84 2jzpA19 THR 19 H 0.02 0.23 0.21 -0.55 8.28 8.19 2jzpA19 THR 19 HA -0.02 0.29 1.09 -0.75 4.39 4.99 2jzpA19 THR 19 HB -0.03 -0.02 0.08 -0.04 4.32 4.31 2jzpA19 THR 19 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.13 2jzpA19 ALA 20 H -0.04 0.70 0.39 -0.55 8.40 8.90 2jzpA19 ALA 20 HA -0.28 0.15 0.85 -0.75 4.34 4.30 2jzpA19 ALA 20 HB3 -0.21 0.01 0.03 -0.04 1.41 1.20 2jzpA19 GLU 21 H -0.69 0.28 0.23 -0.55 8.60 7.88 2jzpA19 GLU 21 HA -0.22 0.23 1.02 -0.75 4.29 4.56 2jzpA19 GLU 21 HB2 -0.26 -0.02 0.04 -0.04 2.09 1.80 2jzpA19 GLU 21 HB3 -0.18 0.03 0.01 -0.04 1.99 1.81 2jzpA19 GLU 21 HG2 -0.10 0.02 -0.03 -0.04 2.34 2.19 2jzpA19 GLU 21 HG3 -0.15 -0.04 -0.58 -0.04 2.34 1.53 2jzpA19 PHE 22 H -0.04 0.74 0.41 -0.55 8.34 8.90 2jzpA19 PHE 22 HA -0.09 0.12 0.83 -0.75 4.62 4.72 2jzpA19 PHE 22 HB2 -0.12 0.02 0.05 -0.04 3.15 3.05 2jzpA19 PHE 22 HB3 -0.09 -0.02 0.08 -0.04 3.06 2.98 2jzpA19 PHE 22 HD2 -0.12 0.05 -0.11 -0.04 7.28 7.05 2jzpA19 PHE 22 HE2 -0.18 0.01 -0.14 -0.04 7.38 7.03 2jzpA19 PHE 22 HZ -0.41 0.01 -0.09 -0.04 7.32 6.79 2jzpA19 GLN 23 H 0.05 0.26 0.25 -0.55 8.47 8.49 2jzpA19 GLN 23 HA -0.00 0.29 1.02 -0.75 4.36 4.91 2jzpA19 GLN 23 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.15 2jzpA19 GLN 23 HB3 -0.02 0.02 0.05 -0.04 2.02 2.04 2jzpA19 GLN 23 HG2 -0.04 0.04 -0.06 -0.04 2.40 2.30 2jzpA19 GLN 23 HG3 -0.06 -0.08 -0.35 -0.04 2.39 1.86 2jzpA19 GLN 23 HE21 -0.08 -0.01 -0.09 -0.04 6.97 6.75 2jzpA19 GLN 23 HE22 -0.06 0.02 -0.04 -0.04 7.69 7.57 2jzpA19 GLY 24 H 0.01 0.56 0.37 -0.55 8.43 8.82 2jzpA19 GLY 24 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 2jzpA19 GLY 24 HA3 0.02 0.10 0.77 -0.51 4.01 4.38 2jzpA19 THR 25 H 0.03 0.11 0.18 -0.55 8.28 8.06 2jzpA19 THR 25 HA 0.08 0.25 0.72 -0.75 4.39 4.69 2jzpA19 THR 25 HB 0.08 -0.01 0.18 -0.04 4.32 4.54 2jzpA19 THR 25 HG23 0.04 0.08 0.12 -0.04 1.22 1.42 2jzpA19 PHE 26 H 0.23 0.23 0.13 -0.55 8.34 8.37 2jzpA19 PHE 26 HA 0.06 0.12 0.29 -0.75 4.62 4.34 2jzpA19 PHE 26 HB2 0.07 0.06 0.10 -0.04 3.15 3.33 2jzpA19 PHE 26 HB3 0.03 -0.04 0.09 -0.04 3.06 3.11 2jzpA19 PHE 26 HD2 0.10 -0.01 -0.19 -0.04 7.28 7.14 2jzpA19 PHE 26 HE2 -0.14 0.02 -0.06 -0.04 7.38 7.16 2jzpA19 PHE 26 HZ -0.14 0.24 -0.01 -0.04 7.32 7.36 2jzpA19 GLU 27 H 0.21 0.08 -0.11 -0.55 8.60 8.23 2jzpA19 GLU 27 HA 0.16 0.13 0.32 -0.75 4.29 4.14 2jzpA19 GLU 27 HB2 0.08 -0.08 0.08 -0.04 2.09 2.13 2jzpA19 GLU 27 HB3 0.07 0.08 -0.04 -0.04 1.99 2.05 2jzpA19 GLU 27 HG2 0.08 0.07 0.01 -0.04 2.34 2.46 2jzpA19 GLU 27 HG3 0.13 -0.04 0.01 -0.04 2.34 2.41 2jzpA19 GLN 28 H 0.04 -0.00 -0.27 -0.55 8.47 7.69 2jzpA19 GLN 28 HA -0.01 0.10 0.35 -0.75 4.36 4.04 2jzpA19 GLN 28 HB2 0.02 -0.01 0.10 -0.04 2.15 2.22 2jzpA19 GLN 28 HB3 0.01 -0.07 0.11 -0.04 2.02 2.02 2jzpA19 GLN 28 HG2 0.01 0.03 0.02 -0.04 2.40 2.42 2jzpA19 GLN 28 HG3 -0.01 0.03 -0.15 -0.04 2.39 2.22 2jzpA19 GLN 28 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 2jzpA19 GLN 28 HE22 0.01 0.04 -0.02 -0.04 7.69 7.68 2jzpA19 ALA 29 H -0.02 0.53 -0.20 -0.55 8.40 8.15 2jzpA19 ALA 29 HA -0.07 -0.00 0.20 -0.75 4.34 3.72 2jzpA19 ALA 29 HB3 -0.03 0.02 -0.26 -0.04 1.41 1.10 2jzpA19 THR 30 H -0.18 0.46 -0.42 -0.55 8.28 7.59 2jzpA19 THR 30 HA -0.42 0.03 0.34 -0.75 4.39 3.58 2jzpA19 THR 30 HB -0.10 0.09 0.11 -0.04 4.32 4.38 2jzpA19 THR 30 HG23 -0.15 -0.02 -0.09 -0.04 1.22 0.93 2jzpA19 SER 31 H -0.16 0.52 -0.10 -0.55 8.46 8.16 2jzpA19 SER 31 HA -0.09 0.00 0.36 -0.75 4.49 4.01 2jzpA19 SER 31 HB2 -0.01 0.12 0.15 -0.04 3.95 4.17 2jzpA19 SER 31 HB3 -0.05 0.05 0.12 -0.04 3.93 4.01 2jzpA19 GLU 32 H -0.28 0.61 -0.20 -0.55 8.60 8.18 2jzpA19 GLU 32 HA -0.19 0.00 0.38 -0.75 4.29 3.73 2jzpA19 GLU 32 HB2 -0.53 0.13 0.09 -0.04 2.09 1.74 2jzpA19 GLU 32 HB3 -0.33 -0.02 0.01 -0.04 1.99 1.60 2jzpA19 GLU 32 HG2 -0.09 0.13 -0.10 -0.04 2.34 2.24 2jzpA19 GLU 32 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.26 2jzpA19 ALA 33 H -0.88 0.51 -0.22 -0.55 8.40 7.26 2jzpA19 ALA 33 HA -0.83 0.00 0.34 -0.75 4.34 3.10 2jzpA19 ALA 33 HB3 -0.44 0.05 0.02 -0.04 1.41 0.99 2jzpA19 TYR 34 H -0.40 0.37 -0.35 -0.55 8.29 7.36 2jzpA19 TYR 34 HA -0.12 0.03 0.45 -0.75 4.56 4.16 2jzpA19 TYR 34 HB2 0.08 0.13 0.11 -0.04 3.06 3.35 2jzpA19 TYR 34 HB3 0.36 -0.03 0.04 -0.04 2.98 3.30 2jzpA19 TYR 34 HD2 0.04 -0.03 -0.14 -0.04 7.15 6.97 2jzpA19 TYR 34 HE2 0.07 -0.04 -0.11 -0.04 6.85 6.73 2jzpA19 ALA 35 H -0.01 0.49 -0.14 -0.55 8.40 8.19 2jzpA19 ALA 35 HA 0.12 0.02 0.40 -0.75 4.34 4.13 2jzpA19 ALA 35 HB3 0.05 0.03 0.10 -0.04 1.41 1.54 2jzpA19 TYR 36 H 0.08 0.57 -0.16 -0.55 8.29 8.23 2jzpA19 TYR 36 HA 0.05 0.02 0.42 -0.75 4.56 4.30 2jzpA19 TYR 36 HB2 0.13 0.06 0.10 -0.04 3.06 3.31 2jzpA19 TYR 36 HB3 0.04 0.11 0.12 -0.04 2.98 3.20 2jzpA19 TYR 36 HD2 0.11 0.01 -0.05 -0.04 7.15 7.18 2jzpA19 TYR 36 HE2 0.08 -0.00 -0.05 -0.04 6.85 6.83 2jzpA19 ALA 37 H -0.05 0.62 -0.12 -0.55 8.40 8.30 2jzpA19 ALA 37 HA -0.31 -0.01 0.24 -0.75 4.34 3.51 2jzpA19 ALA 37 HB3 -1.24 0.02 0.04 -0.04 1.41 0.19 2jzpA19 ASP 38 H 0.06 0.48 -0.43 -0.55 8.40 7.96 2jzpA19 ASP 38 HA 0.42 0.01 0.41 -0.75 4.63 4.71 2jzpA19 ASP 38 HB2 0.30 0.07 0.11 -0.04 2.71 3.15 2jzpA19 ASP 38 HB3 0.15 0.16 0.15 -0.04 2.70 3.12 2jzpA19 THR 39 H 0.02 0.45 -0.16 -0.55 8.28 8.04 2jzpA19 THR 39 HA 0.03 0.02 0.36 -0.75 4.39 4.05 2jzpA19 THR 39 HB -0.02 0.11 0.18 -0.04 4.32 4.55 2jzpA19 THR 39 HG23 -0.20 0.02 -0.03 -0.04 1.22 0.98 2jzpA19 LEU 40 H -0.01 0.35 -0.33 -0.55 8.37 7.83 2jzpA19 LEU 40 HA -0.04 0.01 0.46 -0.75 4.35 4.03 2jzpA19 LEU 40 HB2 0.23 0.21 0.03 -0.04 1.64 2.07 2jzpA19 LEU 40 HB3 0.05 -0.07 0.00 -0.04 1.64 1.58 2jzpA19 LEU 40 HG -0.16 0.01 -0.06 -0.04 1.64 1.39 2jzpA19 LEU 40 HD13 0.12 -0.00 -0.12 -0.04 0.93 0.88 2jzpA19 LEU 40 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 2jzpA19 LYS 41 H 0.19 0.34 -0.37 -0.55 8.42 8.03 2jzpA19 LYS 41 HA 0.45 0.22 0.33 -0.75 4.32 4.57 2jzpA19 LYS 41 HB2 0.54 0.04 0.15 -0.04 1.87 2.55 2jzpA19 LYS 41 HB3 0.24 0.07 0.08 -0.04 1.79 2.14 2jzpA19 LYS 41 HG2 0.22 -0.06 -0.08 -0.04 1.46 1.50 2jzpA19 LYS 41 HG3 0.48 0.06 0.02 -0.04 1.46 1.98 2jzpA19 LYS 41 HD2 0.17 0.02 -0.01 -0.04 1.69 1.83 2jzpA19 LYS 41 HD3 0.07 -0.05 -0.05 -0.04 1.68 1.61 2jzpA19 LYS 41 HE2 0.11 0.02 -0.02 -0.04 2.99 3.07 2jzpA19 LYS 41 HE3 -0.07 -0.03 -0.00 -0.04 2.99 2.84 2jzpA19 GLN 42 H 0.08 0.23 -0.37 -0.55 8.47 7.86 2jzpA19 GLN 42 HA 0.05 0.09 0.47 -0.75 4.36 4.21 2jzpA19 GLN 42 HB2 0.04 0.03 0.09 -0.04 2.15 2.27 2jzpA19 GLN 42 HB3 0.01 -0.02 0.14 -0.04 2.02 2.11 2jzpA19 GLN 42 HG2 0.01 -0.01 -0.00 -0.04 2.40 2.35 2jzpA19 GLN 42 HG3 0.00 0.01 -0.19 -0.04 2.39 2.17 2jzpA19 GLN 42 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 2jzpA19 GLN 42 HE22 0.02 -0.01 0.01 -0.04 7.69 7.66 2jzpA19 ASP 43 H -0.02 0.15 0.01 -0.55 8.40 7.99 2jzpA19 ASP 43 HA -0.04 0.10 0.50 -0.75 4.63 4.44 2jzpA19 ASP 43 HB2 -0.06 -0.02 0.10 -0.04 2.71 2.69 2jzpA19 ASP 43 HB3 -0.11 0.04 0.05 -0.04 2.70 2.64 2jzpA19 ASN 44 H -0.08 0.42 -0.17 -0.55 8.53 8.15 2jzpA19 ASN 44 HA -0.21 0.06 0.81 -0.75 4.76 4.68 2jzpA19 ASN 44 HB2 -0.96 0.20 -0.06 -0.04 2.88 2.03 2jzpA19 ASN 44 HB3 -1.31 -0.15 0.09 -0.04 2.79 1.38 2jzpA19 ASN 44 HD21 -0.25 0.47 0.15 -0.04 7.03 7.36 2jzpA19 ASN 44 HD22 -0.29 -0.06 -0.03 -0.04 7.74 7.31 2jzpA19 GLY 45 H 0.08 0.25 -0.23 -0.55 8.43 7.98 2jzpA19 GLY 45 HA2 0.12 0.09 0.30 -0.51 4.01 4.01 2jzpA19 GLY 45 HA3 0.14 0.04 0.64 -0.51 4.01 4.32 2jzpA19 GLU 46 H 0.15 0.18 0.16 -0.55 8.60 8.54 2jzpA19 GLU 46 HA 0.12 0.07 0.54 -0.75 4.29 4.27 2jzpA19 GLU 46 HB2 0.08 -0.00 0.06 -0.04 2.09 2.18 2jzpA19 GLU 46 HB3 -0.00 0.02 0.11 -0.04 1.99 2.08 2jzpA19 GLU 46 HG2 0.01 0.01 0.07 -0.04 2.34 2.39 2jzpA19 GLU 46 HG3 0.03 0.03 0.08 -0.04 2.34 2.44 2jzpA19 TRP 47 H -0.06 0.22 0.23 -0.55 7.97 7.81 2jzpA19 TRP 47 HA -0.12 0.22 0.84 -0.75 4.62 4.81 2jzpA19 TRP 47 HB2 -0.43 0.01 -0.06 -0.04 3.23 2.71 2jzpA19 TRP 47 HB3 -0.39 0.13 -0.28 -0.04 3.23 2.64 2jzpA19 TRP 47 HD1 0.12 0.18 -0.12 -0.04 7.22 7.36 2jzpA19 TRP 47 HE1 0.04 0.00 -0.22 -0.04 10.20 9.98 2jzpA19 TRP 47 HE3 -0.17 -0.01 -0.34 -0.04 7.59 7.02 2jzpA19 TRP 47 HZ2 -0.01 0.06 -0.06 -0.04 7.44 7.39 2jzpA19 TRP 47 HZ3 -0.30 -0.05 -0.10 -0.04 7.13 6.65 2jzpA19 TRP 47 HH2 -0.37 -0.04 -0.03 -0.04 7.19 6.71 2jzpA19 THR 48 H 0.15 0.66 0.23 -0.55 8.28 8.77 2jzpA19 THR 48 HA 0.02 0.05 0.72 -0.75 4.39 4.43 2jzpA19 THR 48 HB 0.01 0.03 -0.01 -0.04 4.32 4.31 2jzpA19 THR 48 HG23 -0.04 -0.00 -0.12 -0.04 1.22 1.03 2jzpA19 VAL 49 H 0.11 0.13 0.12 -0.55 8.24 8.06 2jzpA19 VAL 49 HA 0.09 0.29 0.84 -0.75 4.13 4.60 2jzpA19 VAL 49 HB 0.29 -0.01 -0.07 -0.04 2.12 2.29 2jzpA19 VAL 49 HG13 0.10 -0.00 -0.02 -0.04 0.97 1.01 2jzpA19 VAL 49 HG23 0.19 -0.02 -0.24 -0.04 0.95 0.84 2jzpA19 ASP 50 H 0.04 0.45 0.27 -0.55 8.40 8.61 2jzpA19 ASP 50 HA 0.03 0.15 0.90 -0.75 4.63 4.95 2jzpA19 ASP 50 HB2 0.02 0.09 0.09 -0.04 2.71 2.88 2jzpA19 ASP 50 HB3 0.02 -0.04 -0.01 -0.04 2.70 2.63 2jzpA19 VAL 51 H 0.03 0.18 0.15 -0.55 8.24 8.05 2jzpA19 VAL 51 HA 0.03 0.17 0.80 -0.75 4.13 4.38 2jzpA19 VAL 51 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 2jzpA19 VAL 51 HG13 0.02 -0.02 -0.29 -0.04 0.97 0.64 2jzpA19 VAL 51 HG23 0.05 0.02 -0.07 -0.04 0.95 0.91 2jzpA19 ALA 52 H 0.01 0.56 0.30 -0.55 8.40 8.72 2jzpA19 ALA 52 HA 0.01 0.09 0.66 -0.75 4.34 4.35 2jzpA19 ALA 52 HB3 0.02 0.06 -0.01 -0.04 1.41 1.44 2jzpA19 ASP 53 H 0.02 0.23 0.14 -0.55 8.40 8.24 2jzpA19 ASP 53 HA 0.04 0.11 0.35 -0.75 4.63 4.38 2jzpA19 ASP 53 HB2 0.10 0.03 -0.09 -0.04 2.71 2.71 2jzpA19 ASP 53 HB3 0.23 0.05 0.23 -0.04 2.70 3.16 2jzpA19 GLN 54 H -0.03 0.11 -0.26 -0.55 8.47 7.75 2jzpA19 GLN 54 HA -0.05 0.05 0.22 -0.75 4.36 3.83 2jzpA19 GLN 54 HB2 -0.44 0.15 0.09 -0.04 2.15 1.91 2jzpA19 GLN 54 HB3 -0.11 0.02 0.13 -0.04 2.02 2.02 2jzpA19 GLN 54 HG2 -0.04 0.03 -0.02 -0.04 2.40 2.32 2jzpA19 GLN 54 HG3 -0.05 -0.13 -0.29 -0.04 2.39 1.88 2jzpA19 GLN 54 HE21 -0.25 0.09 -0.09 -0.04 6.97 6.68 2jzpA19 GLN 54 HE22 0.18 0.01 -0.03 -0.04 7.69 7.81 2jzpA19 GLY 55 H -0.09 0.33 -0.87 -0.55 8.43 7.25 2jzpA19 GLY 55 HA2 -0.02 -0.01 0.25 -0.51 4.01 3.72 2jzpA19 GLY 55 HA3 -0.07 0.15 0.66 -0.51 4.01 4.24 2jzpA19 TYR 56 H -0.28 0.48 0.07 -0.55 8.29 8.00 2jzpA19 TYR 56 HA -0.13 0.03 0.41 -0.75 4.56 4.11 2jzpA19 TYR 56 HB2 -0.01 -0.02 0.18 -0.04 3.06 3.17 2jzpA19 TYR 56 HB3 -0.03 0.04 0.26 -0.04 2.98 3.21 2jzpA19 TYR 56 HD2 -0.07 -0.04 0.04 -0.04 7.15 7.05 2jzpA19 TYR 56 HE2 0.15 -0.05 -0.00 -0.04 6.85 6.90 2jzpA19 THR 57 H 0.04 0.26 -0.62 -0.55 8.28 7.40 2jzpA19 THR 57 HA 0.03 0.23 0.83 -0.75 4.39 4.72 2jzpA19 THR 57 HB 0.03 -0.15 -0.13 -0.04 4.32 4.03 2jzpA19 THR 57 HG23 0.02 0.00 -0.14 -0.04 1.22 1.06 2jzpA19 LEU 58 H 0.01 0.77 0.30 -0.55 8.37 8.90 2jzpA19 LEU 58 HA 0.04 0.21 0.92 -0.75 4.35 4.76 2jzpA19 LEU 58 HB2 0.00 -0.03 0.21 -0.04 1.64 1.78 2jzpA19 LEU 58 HB3 0.07 -0.04 0.01 -0.04 1.64 1.63 2jzpA19 LEU 58 HG -0.04 0.16 -0.05 -0.04 1.64 1.66 2jzpA19 LEU 58 HD13 -0.18 -0.03 -0.05 -0.04 0.93 0.62 2jzpA19 LEU 58 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 2jzpA19 ASN 59 H 0.03 0.71 0.24 -0.55 8.53 8.96 2jzpA19 ASN 59 HA -0.02 0.13 0.95 -0.75 4.76 5.07 2jzpA19 ASN 59 HB2 0.01 -0.05 0.21 -0.04 2.88 3.00 2jzpA19 ASN 59 HB3 -0.01 0.05 0.04 -0.04 2.79 2.83 2jzpA19 ASN 59 HD21 0.01 -0.01 -0.12 -0.04 7.03 6.88 2jzpA19 ASN 59 HD22 0.01 -0.04 -0.13 -0.04 7.74 7.55 2jzpA19 ILE 60 H -0.06 0.60 0.19 -0.55 8.25 8.43 2jzpA19 ILE 60 HA -0.05 0.04 0.64 -0.75 4.18 4.05 2jzpA19 ILE 60 HB -0.23 0.08 0.15 -0.04 1.89 1.85 2jzpA19 ILE 60 HG12 0.03 -0.09 -0.24 -0.04 1.49 1.15 2jzpA19 ILE 60 HG13 -0.04 0.14 -0.07 -0.04 1.21 1.20 2jzpA19 ILE 60 HG23 -0.58 -0.01 -0.15 -0.04 0.93 0.16 2jzpA19 ILE 60 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.64 2jzpA19 GLN 61 H -0.06 0.49 0.27 -0.55 8.47 8.64 2jzpA19 GLN 61 HA -0.09 0.14 0.87 -0.75 4.36 4.52 2jzpA19 GLN 61 HB2 0.00 0.08 0.15 -0.04 2.15 2.35 2jzpA19 GLN 61 HB3 0.02 0.06 -0.01 -0.04 2.02 2.05 2jzpA19 GLN 61 HG2 -0.02 -0.00 -0.09 -0.04 2.40 2.25 2jzpA19 GLN 61 HG3 -0.02 -0.00 -0.19 -0.04 2.39 2.14 2jzpA19 GLN 61 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 2jzpA19 GLN 61 HE22 0.00 -0.04 -0.06 -0.04 7.69 7.55 2jzpA19 PHE 62 H 0.12 0.53 0.27 -0.55 8.34 8.70 2jzpA19 PHE 62 HA 0.15 0.20 0.86 -0.75 4.62 5.08 2jzpA19 PHE 62 HB2 0.10 -0.04 0.23 -0.04 3.15 3.41 2jzpA19 PHE 62 HB3 0.12 0.01 -0.01 -0.04 3.06 3.15 2jzpA19 PHE 62 HD2 0.04 0.17 -0.25 -0.04 7.28 7.19 2jzpA19 PHE 62 HE2 -0.02 0.02 -0.24 -0.04 7.38 7.10 2jzpA19 PHE 62 HZ -0.11 -0.01 -0.14 -0.04 7.32 7.02 2jzpA19 ALA 63 H 0.28 0.65 0.15 -0.55 8.40 8.94 2jzpA19 ALA 63 HA 0.12 0.08 0.49 -0.75 4.34 4.27 2jzpA19 ALA 63 HB3 0.10 -0.02 0.01 -0.04 1.41 1.45 2jzpA19 GLY 64 H 0.24 0.18 -0.03 -0.55 8.43 8.27 2jzpA19 GLY 64 HA2 0.08 0.17 0.22 -0.51 4.01 3.96 2jzpA19 GLY 64 HA3 0.07 0.12 0.53 -0.51 4.01 4.22