============================================================================= 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 5.283 0.686 -5.837 -99.200 -91.000 PHE 22 1.000 -8.026 -0.332 -5.260 -99.200 -91.000 PHE 26 1.000 -15.095 0.819 6.455 -99.200 -91.000 TYR 34 0.840 -6.088 -4.843 3.492 -99.200 -91.000 TYR 36 0.840 -2.917 -2.076 -7.780 -99.200 -91.000 TRP 47 1.040 1.870 -6.011 0.792 -99.200 -91.000 TRP6 47 1.020 -0.217 -6.185 1.974 -99.200 -91.000 TYR 56 0.840 -14.291 7.669 5.297 -99.200 -91.000 PHE 62 1.000 4.683 -2.722 -2.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzpA5 MET 1 HA 0.01 -0.10 0.20 -0.75 4.52 3.88 2jzpA5 MET 1 HB2 0.00 0.00 0.05 -0.04 2.15 2.17 2jzpA5 MET 1 HB3 0.01 -0.03 -0.08 -0.04 2.03 1.89 2jzpA5 MET 1 HG2 0.01 -0.01 0.02 -0.04 2.63 2.61 2jzpA5 MET 1 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 2jzpA5 MET 1 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 2jzpA5 GLU 2 H 0.02 0.18 0.07 -0.55 8.60 8.32 2jzpA5 GLU 2 HA 0.01 0.17 0.85 -0.75 4.29 4.57 2jzpA5 GLU 2 HB2 0.02 0.08 -0.09 -0.04 2.09 2.05 2jzpA5 GLU 2 HB3 0.03 -0.06 0.12 -0.04 1.99 2.03 2jzpA5 GLU 2 HG2 0.04 -0.05 -0.16 -0.04 2.34 2.13 2jzpA5 GLU 2 HG3 0.02 0.06 0.06 -0.04 2.34 2.44 2jzpA5 GLU 3 H 0.01 0.35 0.17 -0.55 8.60 8.59 2jzpA5 GLU 3 HA 0.04 0.06 0.57 -0.75 4.29 4.21 2jzpA5 GLU 3 HB2 0.01 0.04 -0.04 -0.04 2.09 2.06 2jzpA5 GLU 3 HB3 0.02 -0.05 0.09 -0.04 1.99 2.01 2jzpA5 GLU 3 HG2 0.03 -0.00 -0.16 -0.04 2.34 2.16 2jzpA5 GLU 3 HG3 0.02 -0.06 -0.62 -0.04 2.34 1.64 2jzpA5 VAL 4 H 0.03 0.64 0.29 -0.55 8.24 8.65 2jzpA5 VAL 4 HA -0.03 0.20 0.81 -0.75 4.13 4.36 2jzpA5 VAL 4 HB 0.04 0.02 0.07 -0.04 2.12 2.20 2jzpA5 VAL 4 HG13 0.15 0.01 -0.17 -0.04 0.97 0.92 2jzpA5 VAL 4 HG23 -0.01 -0.00 -0.19 -0.04 0.95 0.70 2jzpA5 THR 5 H -0.07 0.23 0.06 -0.55 8.28 7.95 2jzpA5 THR 5 HA -0.02 0.27 0.90 -0.75 4.39 4.78 2jzpA5 THR 5 HB -0.08 -0.03 0.12 -0.04 4.32 4.29 2jzpA5 THR 5 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.97 2jzpA5 ILE 6 H -0.01 0.45 0.14 -0.55 8.25 8.28 2jzpA5 ILE 6 HA -0.01 0.30 0.96 -0.75 4.18 4.67 2jzpA5 ILE 6 HB -0.03 -0.07 -0.04 -0.04 1.89 1.71 2jzpA5 ILE 6 HG12 -0.14 0.04 -0.18 -0.04 1.49 1.17 2jzpA5 ILE 6 HG13 -0.11 -0.12 -0.24 -0.04 1.21 0.70 2jzpA5 ILE 6 HG23 -0.10 0.01 -0.25 -0.04 0.93 0.56 2jzpA5 ILE 6 HD13 -0.34 -0.01 -0.19 -0.04 0.88 0.30 2jzpA5 LYS 7 H -0.02 0.71 0.36 -0.55 8.42 8.90 2jzpA5 LYS 7 HA -0.10 0.14 0.97 -0.75 4.32 4.58 2jzpA5 LYS 7 HB2 -0.06 0.01 0.12 -0.04 1.87 1.90 2jzpA5 LYS 7 HB3 -0.04 -0.05 0.23 -0.04 1.79 1.89 2jzpA5 LYS 7 HG2 -0.08 -0.02 -0.20 -0.04 1.46 1.12 2jzpA5 LYS 7 HG3 -0.10 0.06 0.01 -0.04 1.46 1.39 2jzpA5 LYS 7 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.52 2jzpA5 LYS 7 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.50 2jzpA5 LYS 7 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.85 2jzpA5 LYS 7 HE3 -0.05 0.02 0.00 -0.04 2.99 2.92 2jzpA5 ALA 8 H -0.12 0.71 0.30 -0.55 8.40 8.74 2jzpA5 ALA 8 HA -0.06 0.24 1.03 -0.75 4.34 4.79 2jzpA5 ALA 8 HB3 0.01 -0.01 0.03 -0.04 1.41 1.41 2jzpA5 ASN 9 H -0.08 0.60 0.35 -0.55 8.53 8.86 2jzpA5 ASN 9 HA -0.09 0.10 0.89 -0.75 4.76 4.91 2jzpA5 ASN 9 HB2 -0.06 -0.05 0.23 -0.04 2.88 2.96 2jzpA5 ASN 9 HB3 -0.05 0.04 0.02 -0.04 2.79 2.76 2jzpA5 ASN 9 HD21 -0.04 0.00 -0.08 -0.04 7.03 6.87 2jzpA5 ASN 9 HD22 -0.03 -0.01 -0.08 -0.04 7.74 7.58 2jzpA5 LEU 10 H -0.13 0.80 0.37 -0.55 8.37 8.86 2jzpA5 LEU 10 HA -0.22 0.15 0.81 -0.75 4.35 4.34 2jzpA5 LEU 10 HB2 -0.24 0.05 0.16 -0.04 1.64 1.57 2jzpA5 LEU 10 HB3 -0.50 -0.03 -0.08 -0.04 1.64 1.00 2jzpA5 LEU 10 HG -0.18 -0.03 -0.34 -0.04 1.64 1.05 2jzpA5 LEU 10 HD13 -0.09 -0.00 -0.17 -0.04 0.93 0.63 2jzpA5 LEU 10 HD23 -0.14 0.00 -0.16 -0.04 0.89 0.55 2jzpA5 ILE 11 H -0.11 0.77 0.19 -0.55 8.25 8.55 2jzpA5 ILE 11 HA -0.01 0.13 0.91 -0.75 4.18 4.46 2jzpA5 ILE 11 HB 0.01 0.03 0.28 -0.04 1.89 2.17 2jzpA5 ILE 11 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.42 2jzpA5 ILE 11 HG13 -0.01 -0.02 -0.10 -0.04 1.21 1.04 2jzpA5 ILE 11 HG23 0.06 0.02 -0.04 -0.04 0.93 0.93 2jzpA5 ILE 11 HD13 -0.04 -0.02 -0.16 -0.04 0.88 0.63 2jzpA5 PHE 12 H 0.17 0.63 0.21 -0.55 8.34 8.80 2jzpA5 PHE 12 HA 0.21 0.07 0.64 -0.75 4.62 4.80 2jzpA5 PHE 12 HB2 0.01 0.02 0.06 -0.04 3.15 3.19 2jzpA5 PHE 12 HB3 -0.10 -0.09 0.07 -0.04 3.06 2.90 2jzpA5 PHE 12 HD2 -0.41 -0.01 -0.25 -0.04 7.28 6.57 2jzpA5 PHE 12 HE2 -0.08 0.01 -0.13 -0.04 7.38 7.13 2jzpA5 PHE 12 HZ 0.11 0.01 -0.10 -0.04 7.32 7.30 2jzpA5 ALA 13 H 0.22 0.16 0.12 -0.55 8.40 8.36 2jzpA5 ALA 13 HA 0.14 0.19 0.35 -0.75 4.34 4.26 2jzpA5 ALA 13 HB3 0.13 0.02 -0.18 -0.04 1.41 1.34 2jzpA5 ASN 14 H 0.09 0.00 -0.27 -0.55 8.53 7.81 2jzpA5 ASN 14 HA 0.03 0.17 0.52 -0.75 4.76 4.73 2jzpA5 ASN 14 HB2 -0.01 0.05 0.12 -0.04 2.88 3.00 2jzpA5 ASN 14 HB3 -0.02 0.02 0.07 -0.04 2.79 2.81 2jzpA5 ASN 14 HD21 -0.05 0.05 -0.02 -0.04 7.03 6.97 2jzpA5 ASN 14 HD22 -0.09 -0.02 -0.05 -0.04 7.74 7.54 2jzpA5 GLY 15 H 0.11 0.33 -0.48 -0.55 8.43 7.84 2jzpA5 GLY 15 HA2 0.07 0.05 0.26 -0.51 4.01 3.88 2jzpA5 GLY 15 HA3 0.05 0.14 0.72 -0.51 4.01 4.42 2jzpA5 SER 16 H 0.09 -0.02 -0.25 -0.55 8.46 7.73 2jzpA5 SER 16 HA 0.09 0.08 0.42 -0.75 4.49 4.33 2jzpA5 SER 16 HB2 0.09 -0.08 -0.02 -0.04 3.95 3.89 2jzpA5 SER 16 HB3 0.10 0.05 0.01 -0.04 3.93 4.04 2jzpA5 THR 17 H 0.15 0.21 0.22 -0.55 8.28 8.31 2jzpA5 THR 17 HA 0.11 0.27 1.02 -0.75 4.39 5.03 2jzpA5 THR 17 HB 0.03 -0.03 -0.00 -0.04 4.32 4.28 2jzpA5 THR 17 HG23 0.05 0.04 -0.12 -0.04 1.22 1.15 2jzpA5 GLN 18 H -0.01 0.70 0.36 -0.55 8.47 8.97 2jzpA5 GLN 18 HA 0.06 0.12 0.79 -0.75 4.36 4.58 2jzpA5 GLN 18 HB2 0.34 -0.00 -0.16 -0.04 2.15 2.28 2jzpA5 GLN 18 HB3 0.18 -0.00 0.03 -0.04 2.02 2.19 2jzpA5 GLN 18 HG2 0.06 0.03 -0.08 -0.04 2.40 2.37 2jzpA5 GLN 18 HG3 0.09 0.02 0.12 -0.04 2.39 2.57 2jzpA5 GLN 18 HE21 0.31 -0.00 -0.10 -0.04 6.97 7.14 2jzpA5 GLN 18 HE22 0.31 -0.00 -0.06 -0.04 7.69 7.91 2jzpA5 THR 19 H -0.04 0.24 0.20 -0.55 8.28 8.14 2jzpA5 THR 19 HA -0.12 0.28 1.11 -0.75 4.39 4.90 2jzpA5 THR 19 HB -0.07 -0.02 0.07 -0.04 4.32 4.25 2jzpA5 THR 19 HG23 -0.10 0.02 -0.12 -0.04 1.22 0.97 2jzpA5 ALA 20 H -0.22 0.68 0.39 -0.55 8.40 8.70 2jzpA5 ALA 20 HA -0.34 0.15 0.75 -0.75 4.34 4.15 2jzpA5 ALA 20 HB3 -0.73 0.01 0.01 -0.04 1.41 0.66 2jzpA5 GLU 21 H -0.55 0.25 0.09 -0.55 8.60 7.84 2jzpA5 GLU 21 HA -0.25 0.20 0.93 -0.75 4.29 4.42 2jzpA5 GLU 21 HB2 -0.19 -0.03 0.10 -0.04 2.09 1.93 2jzpA5 GLU 21 HB3 -0.14 0.04 -0.04 -0.04 1.99 1.81 2jzpA5 GLU 21 HG2 -0.13 0.03 -0.04 -0.04 2.34 2.16 2jzpA5 GLU 21 HG3 -0.16 -0.05 -0.42 -0.04 2.34 1.67 2jzpA5 PHE 22 H -0.09 0.66 0.28 -0.55 8.34 8.63 2jzpA5 PHE 22 HA -0.06 0.12 0.83 -0.75 4.62 4.75 2jzpA5 PHE 22 HB2 -0.11 0.08 0.14 -0.04 3.15 3.22 2jzpA5 PHE 22 HB3 -0.07 -0.03 0.12 -0.04 3.06 3.04 2jzpA5 PHE 22 HD2 -0.11 0.05 -0.03 -0.04 7.28 7.15 2jzpA5 PHE 22 HE2 -0.14 0.02 -0.09 -0.04 7.38 7.14 2jzpA5 PHE 22 HZ -0.46 0.03 -0.10 -0.04 7.32 6.74 2jzpA5 GLN 23 H 0.12 0.19 0.22 -0.55 8.47 8.45 2jzpA5 GLN 23 HA 0.01 0.33 0.98 -0.75 4.36 4.94 2jzpA5 GLN 23 HB2 0.02 -0.03 0.01 -0.04 2.15 2.11 2jzpA5 GLN 23 HB3 0.01 0.00 0.09 -0.04 2.02 2.07 2jzpA5 GLN 23 HG2 -0.03 0.05 -0.10 -0.04 2.40 2.29 2jzpA5 GLN 23 HG3 -0.03 -0.03 -0.46 -0.04 2.39 1.83 2jzpA5 GLN 23 HE21 -0.04 0.01 -0.07 -0.04 6.97 6.83 2jzpA5 GLN 23 HE22 -0.03 -0.00 -0.04 -0.04 7.69 7.57 2jzpA5 GLY 24 H 0.02 0.43 0.28 -0.55 8.43 8.61 2jzpA5 GLY 24 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 2jzpA5 GLY 24 HA3 0.03 0.13 0.91 -0.51 4.01 4.56 2jzpA5 THR 25 H 0.04 0.14 0.20 -0.55 8.28 8.10 2jzpA5 THR 25 HA 0.08 0.19 0.71 -0.75 4.39 4.61 2jzpA5 THR 25 HB 0.08 -0.07 0.12 -0.04 4.32 4.41 2jzpA5 THR 25 HG23 0.05 0.06 0.12 -0.04 1.22 1.41 2jzpA5 PHE 26 H 0.23 0.22 0.15 -0.55 8.34 8.38 2jzpA5 PHE 26 HA 0.03 0.12 0.27 -0.75 4.62 4.28 2jzpA5 PHE 26 HB2 0.03 0.04 0.14 -0.04 3.15 3.32 2jzpA5 PHE 26 HB3 0.01 -0.04 0.11 -0.04 3.06 3.10 2jzpA5 PHE 26 HD2 0.02 -0.02 -0.15 -0.04 7.28 7.09 2jzpA5 PHE 26 HE2 -0.05 0.03 -0.03 -0.04 7.38 7.28 2jzpA5 PHE 26 HZ -0.10 0.14 0.05 -0.04 7.32 7.37 2jzpA5 GLU 27 H 0.19 0.10 -0.12 -0.55 8.60 8.22 2jzpA5 GLU 27 HA 0.15 0.12 0.33 -0.75 4.29 4.13 2jzpA5 GLU 27 HB2 0.06 0.06 0.02 -0.04 2.09 2.19 2jzpA5 GLU 27 HB3 0.08 0.04 0.06 -0.04 1.99 2.13 2jzpA5 GLU 27 HG2 0.06 -0.07 0.01 -0.04 2.34 2.30 2jzpA5 GLU 27 HG3 0.05 0.01 -0.15 -0.04 2.34 2.21 2jzpA5 GLN 28 H 0.06 0.08 -0.52 -0.55 8.47 7.54 2jzpA5 GLN 28 HA -0.00 0.10 0.48 -0.75 4.36 4.17 2jzpA5 GLN 28 HB2 0.02 -0.06 0.11 -0.04 2.15 2.18 2jzpA5 GLN 28 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 2jzpA5 GLN 28 HG2 0.02 0.01 0.08 -0.04 2.40 2.47 2jzpA5 GLN 28 HG3 -0.00 0.05 -0.12 -0.04 2.39 2.28 2jzpA5 GLN 28 HE21 0.02 -0.01 0.04 -0.04 6.97 6.97 2jzpA5 GLN 28 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 2jzpA5 ALA 29 H -0.01 0.50 -0.18 -0.55 8.40 8.17 2jzpA5 ALA 29 HA -0.04 0.01 0.21 -0.75 4.34 3.76 2jzpA5 ALA 29 HB3 -0.01 0.03 -0.25 -0.04 1.41 1.14 2jzpA5 THR 30 H -0.09 0.31 -0.59 -0.55 8.28 7.36 2jzpA5 THR 30 HA -0.35 0.06 0.45 -0.75 4.39 3.80 2jzpA5 THR 30 HB -0.04 0.05 0.07 -0.04 4.32 4.36 2jzpA5 THR 30 HG23 -0.21 -0.01 -0.09 -0.04 1.22 0.87 2jzpA5 SER 31 H -0.11 0.51 -0.10 -0.55 8.46 8.21 2jzpA5 SER 31 HA -0.02 -0.01 0.38 -0.75 4.49 4.09 2jzpA5 SER 31 HB2 0.01 0.09 0.19 -0.04 3.95 4.20 2jzpA5 SER 31 HB3 -0.05 0.09 0.21 -0.04 3.93 4.13 2jzpA5 GLU 32 H -0.27 0.55 -0.24 -0.55 8.60 8.09 2jzpA5 GLU 32 HA -0.31 0.02 0.33 -0.75 4.29 3.58 2jzpA5 GLU 32 HB2 -0.83 0.11 0.08 -0.04 2.09 1.40 2jzpA5 GLU 32 HB3 -1.24 -0.02 -0.00 -0.04 1.99 0.68 2jzpA5 GLU 32 HG2 -0.15 -0.03 -0.01 -0.04 2.34 2.11 2jzpA5 GLU 32 HG3 -0.14 0.13 -0.11 -0.04 2.34 2.18 2jzpA5 ALA 33 H -0.61 0.43 -0.27 -0.55 8.40 7.40 2jzpA5 ALA 33 HA -0.39 0.01 0.35 -0.75 4.34 3.57 2jzpA5 ALA 33 HB3 -0.33 0.05 0.06 -0.04 1.41 1.15 2jzpA5 TYR 34 H -0.41 0.46 -0.17 -0.55 8.29 7.61 2jzpA5 TYR 34 HA -0.36 0.03 0.37 -0.75 4.56 3.85 2jzpA5 TYR 34 HB2 0.03 0.10 0.10 -0.04 3.06 3.24 2jzpA5 TYR 34 HB3 0.24 -0.03 0.05 -0.04 2.98 3.20 2jzpA5 TYR 34 HD2 -0.06 -0.02 -0.11 -0.04 7.15 6.91 2jzpA5 TYR 34 HE2 0.04 -0.04 -0.09 -0.04 6.85 6.71 2jzpA5 ALA 35 H -0.04 0.56 -0.20 -0.55 8.40 8.17 2jzpA5 ALA 35 HA 0.09 0.01 0.38 -0.75 4.34 4.06 2jzpA5 ALA 35 HB3 -0.03 0.02 0.08 -0.04 1.41 1.45 2jzpA5 TYR 36 H -0.01 0.59 -0.15 -0.55 8.29 8.17 2jzpA5 TYR 36 HA 0.02 0.02 0.40 -0.75 4.56 4.25 2jzpA5 TYR 36 HB2 -0.06 0.10 0.09 -0.04 3.06 3.16 2jzpA5 TYR 36 HB3 -0.04 0.07 0.05 -0.04 2.98 3.02 2jzpA5 TYR 36 HD2 0.15 0.01 -0.17 -0.04 7.15 7.10 2jzpA5 TYR 36 HE2 0.13 -0.01 -0.07 -0.04 6.85 6.86 2jzpA5 ALA 37 H -0.12 0.47 -0.23 -0.55 8.40 7.98 2jzpA5 ALA 37 HA -0.21 0.03 0.32 -0.75 4.34 3.73 2jzpA5 ALA 37 HB3 -1.54 0.02 0.02 -0.04 1.41 -0.13 2jzpA5 ASP 38 H 0.14 0.56 -0.17 -0.55 8.40 8.38 2jzpA5 ASP 38 HA 0.64 0.00 0.40 -0.75 4.63 4.92 2jzpA5 ASP 38 HB2 0.46 0.07 0.14 -0.04 2.71 3.34 2jzpA5 ASP 38 HB3 0.20 0.10 0.15 -0.04 2.70 3.11 2jzpA5 THR 39 H 0.09 0.47 -0.26 -0.55 8.28 8.02 2jzpA5 THR 39 HA 0.07 0.04 0.35 -0.75 4.39 4.09 2jzpA5 THR 39 HB 0.01 0.07 0.11 -0.04 4.32 4.47 2jzpA5 THR 39 HG23 -0.16 0.02 0.00 -0.04 1.22 1.04 2jzpA5 LEU 40 H 0.21 0.33 -0.74 -0.55 8.37 7.63 2jzpA5 LEU 40 HA 0.10 0.08 0.79 -0.75 4.35 4.57 2jzpA5 LEU 40 HB2 0.43 0.17 0.01 -0.04 1.64 2.21 2jzpA5 LEU 40 HB3 0.23 -0.11 0.06 -0.04 1.64 1.78 2jzpA5 LEU 40 HG -0.01 0.07 -0.29 -0.04 1.64 1.37 2jzpA5 LEU 40 HD13 0.35 -0.01 -0.10 -0.04 0.93 1.13 2jzpA5 LEU 40 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.86 2jzpA5 LYS 41 H 0.33 0.34 -0.04 -0.55 8.42 8.50 2jzpA5 LYS 41 HA 0.53 0.26 0.34 -0.75 4.32 4.69 2jzpA5 LYS 41 HB2 0.60 0.05 0.13 -0.04 1.87 2.61 2jzpA5 LYS 41 HB3 0.25 0.10 0.13 -0.04 1.79 2.24 2jzpA5 LYS 41 HG2 0.10 -0.03 -0.17 -0.04 1.46 1.32 2jzpA5 LYS 41 HG3 0.19 0.06 -0.34 -0.04 1.46 1.33 2jzpA5 LYS 41 HD2 -0.17 -0.07 -0.01 -0.04 1.69 1.40 2jzpA5 LYS 41 HD3 -0.30 -0.01 0.01 -0.04 1.68 1.34 2jzpA5 LYS 41 HE2 -0.16 -0.03 0.02 -0.04 2.99 2.78 2jzpA5 LYS 41 HE3 0.15 0.09 0.06 -0.04 2.99 3.24 2jzpA5 GLN 42 H 0.13 0.12 -0.46 -0.55 8.47 7.72 2jzpA5 GLN 42 HA 0.06 0.08 0.37 -0.75 4.36 4.12 2jzpA5 GLN 42 HB2 0.05 0.04 0.04 -0.04 2.15 2.24 2jzpA5 GLN 42 HB3 0.04 -0.07 0.08 -0.04 2.02 2.03 2jzpA5 GLN 42 HG2 0.02 0.03 -0.21 -0.04 2.40 2.20 2jzpA5 GLN 42 HG3 0.03 -0.00 -0.00 -0.04 2.39 2.37 2jzpA5 GLN 42 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 2jzpA5 GLN 42 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.63 2jzpA5 ASP 43 H 0.03 0.14 -0.03 -0.55 8.40 8.00 2jzpA5 ASP 43 HA -0.01 0.09 0.45 -0.75 4.63 4.40 2jzpA5 ASP 43 HB2 -0.02 -0.03 0.09 -0.04 2.71 2.72 2jzpA5 ASP 43 HB3 -0.04 0.06 0.08 -0.04 2.70 2.76 2jzpA5 ASN 44 H 0.03 0.32 -0.24 -0.55 8.53 8.09 2jzpA5 ASN 44 HA -0.12 0.07 0.80 -0.75 4.76 4.75 2jzpA5 ASN 44 HB2 -0.35 0.20 -0.06 -0.04 2.88 2.63 2jzpA5 ASN 44 HB3 -1.10 -0.14 0.06 -0.04 2.79 1.57 2jzpA5 ASN 44 HD21 -0.07 0.41 0.08 -0.04 7.03 7.41 2jzpA5 ASN 44 HD22 -0.19 -0.05 -0.06 -0.04 7.74 7.39 2jzpA5 GLY 45 H 0.13 0.31 -0.16 -0.55 8.43 8.16 2jzpA5 GLY 45 HA2 0.12 0.10 0.36 -0.51 4.01 4.08 2jzpA5 GLY 45 HA3 0.15 0.13 0.65 -0.51 4.01 4.42 2jzpA5 GLU 46 H 0.09 0.16 0.16 -0.55 8.60 8.47 2jzpA5 GLU 46 HA -0.08 0.08 0.55 -0.75 4.29 4.09 2jzpA5 GLU 46 HB2 -0.22 0.00 0.18 -0.04 2.09 2.01 2jzpA5 GLU 46 HB3 -0.07 0.00 0.15 -0.04 1.99 2.03 2jzpA5 GLU 46 HG2 0.02 0.04 0.05 -0.04 2.34 2.40 2jzpA5 GLU 46 HG3 -0.00 -0.00 -0.19 -0.04 2.34 2.11 2jzpA5 TRP 47 H -0.55 0.19 0.23 -0.55 7.97 7.30 2jzpA5 TRP 47 HA -0.06 0.17 0.90 -0.75 4.62 4.88 2jzpA5 TRP 47 HB2 -0.42 0.03 -0.03 -0.04 3.23 2.76 2jzpA5 TRP 47 HB3 -0.60 0.05 -0.20 -0.04 3.23 2.44 2jzpA5 TRP 47 HD1 0.07 0.20 -0.16 -0.04 7.22 7.29 2jzpA5 TRP 47 HE1 0.05 0.06 -0.51 -0.04 10.20 9.76 2jzpA5 TRP 47 HE3 -0.12 0.01 -0.55 -0.04 7.59 6.88 2jzpA5 TRP 47 HZ2 0.01 0.04 -0.02 -0.04 7.44 7.43 2jzpA5 TRP 47 HZ3 -0.20 -0.04 -0.08 -0.04 7.13 6.76 2jzpA5 TRP 47 HH2 -0.15 -0.03 -0.00 -0.04 7.19 6.97 2jzpA5 THR 48 H 0.20 0.75 0.39 -0.55 8.28 9.07 2jzpA5 THR 48 HA 0.19 0.09 0.86 -0.75 4.39 4.77 2jzpA5 THR 48 HB 0.06 0.05 -0.03 -0.04 4.32 4.37 2jzpA5 THR 48 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 2jzpA5 VAL 49 H 0.17 0.17 0.21 -0.55 8.24 8.23 2jzpA5 VAL 49 HA 0.06 0.40 1.03 -0.75 4.13 4.87 2jzpA5 VAL 49 HB 0.25 -0.02 -0.00 -0.04 2.12 2.31 2jzpA5 VAL 49 HG13 0.12 0.00 -0.19 -0.04 0.97 0.87 2jzpA5 VAL 49 HG23 0.17 0.00 -0.22 -0.04 0.95 0.86 2jzpA5 ASP 50 H 0.04 0.36 0.26 -0.55 8.40 8.51 2jzpA5 ASP 50 HA 0.04 0.14 0.85 -0.75 4.63 4.90 2jzpA5 ASP 50 HB2 0.02 0.08 -0.03 -0.04 2.71 2.74 2jzpA5 ASP 50 HB3 0.01 -0.07 0.02 -0.04 2.70 2.63 2jzpA5 VAL 51 H 0.03 0.19 0.12 -0.55 8.24 8.03 2jzpA5 VAL 51 HA 0.01 0.18 0.74 -0.75 4.13 4.30 2jzpA5 VAL 51 HB 0.02 -0.01 0.18 -0.04 2.12 2.27 2jzpA5 VAL 51 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.77 2jzpA5 VAL 51 HG23 0.06 0.01 -0.04 -0.04 0.95 0.95 2jzpA5 ALA 52 H -0.02 0.74 0.34 -0.55 8.40 8.92 2jzpA5 ALA 52 HA -0.01 0.14 0.85 -0.75 4.34 4.56 2jzpA5 ALA 52 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.35 2jzpA5 ASP 53 H -0.00 0.20 0.15 -0.55 8.40 8.20 2jzpA5 ASP 53 HA 0.03 0.09 0.36 -0.75 4.63 4.36 2jzpA5 ASP 53 HB2 0.05 0.04 -0.17 -0.04 2.71 2.59 2jzpA5 ASP 53 HB3 0.18 0.04 0.19 -0.04 2.70 3.08 2jzpA5 GLN 54 H -0.05 0.13 -0.15 -0.55 8.47 7.85 2jzpA5 GLN 54 HA -0.09 0.05 0.23 -0.75 4.36 3.80 2jzpA5 GLN 54 HB2 -0.55 0.13 0.00 -0.04 2.15 1.69 2jzpA5 GLN 54 HB3 -0.16 0.02 0.14 -0.04 2.02 1.98 2jzpA5 GLN 54 HG2 -0.02 0.03 -0.00 -0.04 2.40 2.36 2jzpA5 GLN 54 HG3 -0.00 -0.12 -0.26 -0.04 2.39 1.98 2jzpA5 GLN 54 HE21 0.10 -0.03 -0.06 -0.04 6.97 6.94 2jzpA5 GLN 54 HE22 0.12 0.02 -0.03 -0.04 7.69 7.77 2jzpA5 GLY 55 H -0.18 0.36 -0.96 -0.55 8.43 7.11 2jzpA5 GLY 55 HA2 -0.11 -0.02 0.24 -0.51 4.01 3.60 2jzpA5 GLY 55 HA3 -0.22 0.12 0.67 -0.51 4.01 4.06 2jzpA5 TYR 56 H -0.50 0.52 0.07 -0.55 8.29 7.83 2jzpA5 TYR 56 HA -0.18 -0.00 0.40 -0.75 4.56 4.03 2jzpA5 TYR 56 HB2 -0.06 -0.01 0.13 -0.04 3.06 3.09 2jzpA5 TYR 56 HB3 -0.08 0.05 0.24 -0.04 2.98 3.16 2jzpA5 TYR 56 HD2 -0.09 -0.05 0.01 -0.04 7.15 6.98 2jzpA5 TYR 56 HE2 0.02 -0.05 -0.03 -0.04 6.85 6.74 2jzpA5 THR 57 H -0.04 0.38 -0.43 -0.55 8.28 7.64 2jzpA5 THR 57 HA -0.02 0.28 0.89 -0.75 4.39 4.78 2jzpA5 THR 57 HB -0.00 -0.17 -0.21 -0.04 4.32 3.90 2jzpA5 THR 57 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.01 2jzpA5 LEU 58 H -0.05 0.78 0.31 -0.55 8.37 8.86 2jzpA5 LEU 58 HA -0.02 0.27 1.03 -0.75 4.35 4.86 2jzpA5 LEU 58 HB2 -0.08 -0.01 0.14 -0.04 1.64 1.65 2jzpA5 LEU 58 HB3 -0.06 -0.03 0.01 -0.04 1.64 1.52 2jzpA5 LEU 58 HG -0.10 0.07 -0.24 -0.04 1.64 1.32 2jzpA5 LEU 58 HD13 -0.26 -0.02 -0.05 -0.04 0.93 0.57 2jzpA5 LEU 58 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2jzpA5 ASN 59 H -0.01 0.53 0.23 -0.55 8.53 8.73 2jzpA5 ASN 59 HA -0.04 0.14 0.94 -0.75 4.76 5.04 2jzpA5 ASN 59 HB2 -0.00 -0.07 0.20 -0.04 2.88 2.97 2jzpA5 ASN 59 HB3 -0.01 0.07 0.04 -0.04 2.79 2.85 2jzpA5 ASN 59 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 2jzpA5 ASN 59 HD22 -0.00 -0.03 -0.08 -0.04 7.74 7.58 2jzpA5 ILE 60 H -0.10 0.73 0.35 -0.55 8.25 8.69 2jzpA5 ILE 60 HA -0.09 0.16 0.86 -0.75 4.18 4.35 2jzpA5 ILE 60 HB -0.26 0.03 0.16 -0.04 1.89 1.77 2jzpA5 ILE 60 HG12 -0.15 -0.08 -0.21 -0.04 1.49 1.02 2jzpA5 ILE 60 HG13 -0.14 0.11 -0.09 -0.04 1.21 1.05 2jzpA5 ILE 60 HG23 -0.63 -0.01 -0.17 -0.04 0.93 0.08 2jzpA5 ILE 60 HD13 -0.27 -0.02 -0.13 -0.04 0.88 0.42 2jzpA5 GLN 61 H -0.04 0.67 0.38 -0.55 8.47 8.93 2jzpA5 GLN 61 HA 0.02 0.23 0.95 -0.75 4.36 4.80 2jzpA5 GLN 61 HB2 0.04 -0.00 0.10 -0.04 2.15 2.25 2jzpA5 GLN 61 HB3 0.07 0.08 -0.01 -0.04 2.02 2.12 2jzpA5 GLN 61 HG2 0.03 0.05 -0.00 -0.04 2.40 2.43 2jzpA5 GLN 61 HG3 0.01 -0.05 -0.38 -0.04 2.39 1.93 2jzpA5 GLN 61 HE21 0.06 0.10 -0.03 -0.04 6.97 7.05 2jzpA5 GLN 61 HE22 0.04 -0.04 -0.05 -0.04 7.69 7.60 2jzpA5 PHE 62 H 0.28 0.51 0.26 -0.55 8.34 8.83 2jzpA5 PHE 62 HA 0.24 0.20 0.92 -0.75 4.62 5.22 2jzpA5 PHE 62 HB2 0.16 -0.19 0.21 -0.04 3.15 3.29 2jzpA5 PHE 62 HB3 0.19 0.10 0.10 -0.04 3.06 3.41 2jzpA5 PHE 62 HD2 0.08 0.22 -0.30 -0.04 7.28 7.25 2jzpA5 PHE 62 HE2 -0.11 0.01 -0.25 -0.04 7.38 6.99 2jzpA5 PHE 62 HZ 0.10 0.01 -0.12 -0.04 7.32 7.26 2jzpA5 ALA 63 H 0.32 0.74 0.26 -0.55 8.40 9.16 2jzpA5 ALA 63 HA 0.13 0.12 0.70 -0.75 4.34 4.53 2jzpA5 ALA 63 HB3 0.09 -0.02 0.00 -0.04 1.41 1.44 2jzpA5 GLY 64 H 0.23 0.19 0.10 -0.55 8.43 8.40 2jzpA5 GLY 64 HA2 0.08 0.12 0.17 -0.51 4.01 3.87 2jzpA5 GLY 64 HA3 0.07 0.14 0.50 -0.51 4.01 4.21