============================================================================= 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. TYR 4 0.840 18.574 29.573 35.400 -99.200 -91.000 TYR 14 0.840 28.835 27.070 35.662 -99.200 -91.000 TYR 38 0.840 20.348 21.490 23.548 -99.200 -91.000 TYR 40 0.840 17.767 25.904 26.817 -99.200 -91.000 TYR 42 0.840 14.861 30.804 30.985 -99.200 -91.000 PHE 44 1.000 20.810 38.439 29.088 -99.200 -91.000 TRP 47 1.040 16.964 25.029 31.575 -99.200 -91.000 TRP6 47 1.020 15.914 25.848 33.527 -99.200 -91.000 TYR 58 0.840 20.457 30.274 41.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jzaA1 LYS 1 HA -0.01 -0.12 0.18 -0.75 4.32 3.62 1jzaA1 LYS 1 HB2 -0.04 -0.06 0.10 -0.04 1.87 1.82 1jzaA1 LYS 1 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.68 1jzaA1 LYS 1 HG2 -0.05 0.11 -0.29 -0.04 1.46 1.19 1jzaA1 LYS 1 HG3 -0.10 -0.02 -0.49 -0.04 1.46 0.81 1jzaA1 LYS 1 HD2 -0.06 -0.03 -0.09 -0.04 1.69 1.47 1jzaA1 LYS 1 HD3 -0.04 -0.10 -0.08 -0.04 1.68 1.42 1jzaA1 LYS 1 HE2 -0.05 0.12 -0.22 -0.04 2.99 2.81 1jzaA1 LYS 1 HE3 -0.08 -0.05 -0.23 -0.04 2.99 2.59 1jzaA1 GLU 2 H -0.06 0.17 0.18 -0.55 8.60 8.34 1jzaA1 GLU 2 HA -0.27 0.35 0.92 -0.75 4.29 4.54 1jzaA1 GLU 2 HB2 -0.17 -0.00 0.14 -0.04 2.09 2.01 1jzaA1 GLU 2 HB3 0.03 -0.13 0.05 -0.04 1.99 1.91 1jzaA1 GLU 2 HG2 0.12 -0.04 0.01 -0.04 2.34 2.39 1jzaA1 GLU 2 HG3 0.39 0.01 -0.11 -0.04 2.34 2.59 1jzaA1 GLY 3 H -1.33 0.44 0.36 -0.55 8.43 7.36 1jzaA1 GLY 3 HA2 -2.32 -0.02 0.28 -0.51 4.01 1.44 1jzaA1 GLY 3 HA3 -0.69 0.20 0.72 -0.51 4.01 3.74 1jzaA1 TYR 4 H -0.30 0.17 0.21 -0.55 8.29 7.82 1jzaA1 TYR 4 HA -0.20 0.22 0.87 -0.75 4.56 4.69 1jzaA1 TYR 4 HB2 0.08 -0.07 0.14 -0.04 3.06 3.17 1jzaA1 TYR 4 HB3 0.01 0.11 0.01 -0.04 2.98 3.07 1jzaA1 TYR 4 HD2 0.21 0.08 -0.15 -0.04 7.15 7.25 1jzaA1 TYR 4 HE2 0.30 0.13 -0.01 -0.04 6.85 7.22 1jzaA1 LEU 5 H -0.03 0.44 0.31 -0.55 8.37 8.54 1jzaA1 LEU 5 HA -0.12 0.19 0.46 -0.75 4.35 4.12 1jzaA1 LEU 5 HB2 -0.36 -0.11 0.13 -0.04 1.64 1.26 1jzaA1 LEU 5 HB3 -0.69 0.01 -0.10 -0.04 1.64 0.82 1jzaA1 LEU 5 HG -0.25 0.00 -0.08 -0.04 1.64 1.27 1jzaA1 LEU 5 HD13 -0.50 -0.03 -0.20 -0.04 0.93 0.16 1jzaA1 LEU 5 HD23 -0.22 0.04 -0.06 -0.04 0.89 0.62 1jzaA1 VAL 6 H 0.06 0.35 0.07 -0.55 8.24 8.17 1jzaA1 VAL 6 HA 0.25 0.20 0.64 -0.75 4.13 4.46 1jzaA1 VAL 6 HB 0.25 -0.03 -0.39 -0.04 2.12 1.90 1jzaA1 VAL 6 HG13 0.06 0.05 -0.44 -0.04 0.97 0.60 1jzaA1 VAL 6 HG23 0.16 0.01 -0.43 -0.04 0.95 0.65 1jzaA1 ASN 7 H 0.16 0.80 0.11 -0.55 8.53 9.06 1jzaA1 ASN 7 HA 0.18 0.09 0.61 -0.75 4.76 4.89 1jzaA1 ASN 7 HB2 -0.26 0.13 0.07 -0.04 2.88 2.78 1jzaA1 ASN 7 HB3 -0.03 -0.16 0.21 -0.04 2.79 2.77 1jzaA1 ASN 7 HD21 -0.10 0.03 0.01 -0.04 7.03 6.93 1jzaA1 ASN 7 HD22 -0.32 0.07 0.01 -0.04 7.74 7.46 1jzaA1 LYS 8 H 0.08 0.22 0.16 -0.55 8.42 8.32 1jzaA1 LYS 8 HA 0.04 0.13 0.26 -0.75 4.32 3.99 1jzaA1 LYS 8 HB2 0.03 -0.05 0.07 -0.04 1.87 1.88 1jzaA1 LYS 8 HB3 0.02 0.04 0.05 -0.04 1.79 1.86 1jzaA1 LYS 8 HG2 0.03 0.05 0.02 -0.04 1.46 1.52 1jzaA1 LYS 8 HG3 0.05 0.02 0.10 -0.04 1.46 1.60 1jzaA1 LYS 8 HD2 0.02 -0.06 0.03 -0.04 1.69 1.64 1jzaA1 LYS 8 HD3 0.01 0.00 0.03 -0.04 1.68 1.69 1jzaA1 LYS 8 HE2 0.01 0.02 0.05 -0.04 2.99 3.03 1jzaA1 LYS 8 HE3 0.01 0.07 0.06 -0.04 2.99 3.10 1jzaA1 SER 9 H 0.01 -0.05 -0.32 -0.55 8.46 7.56 1jzaA1 SER 9 HA 0.00 0.25 0.78 -0.75 4.49 4.78 1jzaA1 SER 9 HB2 -0.01 -0.06 0.03 -0.04 3.95 3.86 1jzaA1 SER 9 HB3 -0.01 0.05 0.02 -0.04 3.93 3.94 1jzaA1 THR 10 H -0.00 -0.05 -0.05 -0.55 8.28 7.63 1jzaA1 THR 10 HA -0.00 0.26 0.85 -0.75 4.39 4.74 1jzaA1 THR 10 HB -0.01 0.07 0.07 -0.04 4.32 4.41 1jzaA1 THR 10 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 1jzaA1 GLY 11 H 0.03 0.51 0.08 -0.55 8.43 8.51 1jzaA1 GLY 11 HA2 0.06 0.01 0.23 -0.51 4.01 3.81 1jzaA1 GLY 11 HA3 0.04 0.30 0.48 -0.51 4.01 4.33 1jzaA1 CYS 12 H 0.04 -0.07 -0.16 -0.55 8.50 7.76 1jzaA1 CYS 12 HA 0.12 0.20 0.77 -0.75 4.58 4.91 1jzaA1 CYS 12 HB2 -0.02 -0.08 0.02 -0.04 2.97 2.85 1jzaA1 CYS 12 HB3 -0.02 0.05 0.10 -0.04 2.97 3.05 1jzaA1 LYS 13 H -0.11 0.12 0.17 -0.55 8.42 8.04 1jzaA1 LYS 13 HA 0.12 0.34 0.59 -0.75 4.32 4.61 1jzaA1 LYS 13 HB2 -0.25 -0.02 0.08 -0.04 1.87 1.64 1jzaA1 LYS 13 HB3 -0.14 0.01 0.11 -0.04 1.79 1.72 1jzaA1 LYS 13 HG2 -0.22 0.12 -0.01 -0.04 1.46 1.31 1jzaA1 LYS 13 HG3 -0.80 -0.05 0.04 -0.04 1.46 0.61 1jzaA1 LYS 13 HD2 -1.12 0.01 -0.01 -0.04 1.69 0.53 1jzaA1 LYS 13 HD3 -1.05 -0.01 -0.01 -0.04 1.68 0.58 1jzaA1 LYS 13 HE2 -0.89 -0.01 0.02 -0.04 2.99 2.06 1jzaA1 LYS 13 HE3 -0.48 -0.00 0.00 -0.04 2.99 2.47 1jzaA1 TYR 14 H 0.31 0.28 0.18 -0.55 8.29 8.51 1jzaA1 TYR 14 HA -0.01 0.11 0.74 -0.75 4.56 4.64 1jzaA1 TYR 14 HB2 0.02 -0.07 0.17 -0.04 3.06 3.14 1jzaA1 TYR 14 HB3 0.01 0.04 -0.02 -0.04 2.98 2.96 1jzaA1 TYR 14 HD2 0.01 0.01 -0.17 -0.04 7.15 6.96 1jzaA1 TYR 14 HE2 0.01 0.01 -0.42 -0.04 6.85 6.40 1jzaA1 GLY 15 H 0.04 0.13 0.12 -0.55 8.43 8.17 1jzaA1 GLY 15 HA2 0.06 0.31 0.56 -0.51 4.01 4.43 1jzaA1 GLY 15 HA3 0.04 0.03 0.28 -0.51 4.01 3.85 1jzaA1 CYS 16 H 0.13 0.45 -0.08 -0.55 8.50 8.46 1jzaA1 CYS 16 HA 0.09 0.06 0.53 -0.75 4.58 4.50 1jzaA1 CYS 16 HB2 0.07 0.02 -0.16 -0.04 2.97 2.86 1jzaA1 CYS 16 HB3 0.08 0.08 -0.19 -0.04 2.97 2.89 1jzaA1 LEU 17 H 0.10 0.09 0.08 -0.55 8.37 8.09 1jzaA1 LEU 17 HA 0.34 0.17 0.57 -0.75 4.35 4.67 1jzaA1 LEU 17 HB2 0.08 0.02 0.05 -0.04 1.64 1.75 1jzaA1 LEU 17 HB3 0.08 -0.05 0.11 -0.04 1.64 1.74 1jzaA1 LEU 17 HG 0.11 0.00 -0.13 -0.04 1.64 1.58 1jzaA1 LEU 17 HD13 0.08 0.01 0.01 -0.04 0.93 0.99 1jzaA1 LEU 17 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 1jzaA1 LYS 18 H 0.07 -0.00 0.05 -0.55 8.42 7.99 1jzaA1 LYS 18 HA 0.05 0.08 0.56 -0.75 4.32 4.25 1jzaA1 LYS 18 HB2 0.05 -0.03 0.13 -0.04 1.87 1.97 1jzaA1 LYS 18 HB3 0.04 -0.10 0.16 -0.04 1.79 1.85 1jzaA1 LYS 18 HG2 0.03 0.24 -0.10 -0.04 1.46 1.59 1jzaA1 LYS 18 HG3 0.03 -0.00 0.07 -0.04 1.46 1.52 1jzaA1 LYS 18 HD2 0.03 0.03 0.04 -0.04 1.69 1.75 1jzaA1 LYS 18 HD3 0.03 -0.04 0.05 -0.04 1.68 1.68 1jzaA1 LYS 18 HE2 0.04 -0.13 0.08 -0.04 2.99 2.93 1jzaA1 LYS 18 HE3 0.04 0.24 0.12 -0.04 2.99 3.35 1jzaA1 LEU 19 H -0.01 0.12 0.20 -0.55 8.37 8.14 1jzaA1 LEU 19 HA -0.06 0.07 0.45 -0.75 4.35 4.05 1jzaA1 LEU 19 HB2 -0.07 0.00 0.05 -0.04 1.64 1.59 1jzaA1 LEU 19 HB3 -0.13 -0.05 0.14 -0.04 1.64 1.56 1jzaA1 LEU 19 HG -0.13 0.12 0.15 -0.04 1.64 1.74 1jzaA1 LEU 19 HD13 -0.27 -0.00 0.05 -0.04 0.93 0.66 1jzaA1 LEU 19 HD23 -0.86 -0.04 -0.14 -0.04 0.89 -0.19 1jzaA1 GLY 20 H 0.05 0.32 0.23 -0.55 8.43 8.49 1jzaA1 GLY 20 HA2 0.05 0.04 0.35 -0.51 4.01 3.93 1jzaA1 GLY 20 HA3 0.02 0.04 0.54 -0.51 4.01 4.10 1jzaA1 GLU 21 H 0.03 0.13 0.18 -0.55 8.60 8.40 1jzaA1 GLU 21 HA 0.10 0.04 0.48 -0.75 4.29 4.15 1jzaA1 GLU 21 HB2 0.05 0.02 0.15 -0.04 2.09 2.27 1jzaA1 GLU 21 HB3 0.05 0.01 0.16 -0.04 1.99 2.17 1jzaA1 GLU 21 HG2 0.09 -0.07 -0.13 -0.04 2.34 2.19 1jzaA1 GLU 21 HG3 0.14 0.04 0.03 -0.04 2.34 2.52 1jzaA1 ASN 22 H 0.07 0.26 0.26 -0.55 8.53 8.57 1jzaA1 ASN 22 HA 0.05 0.17 0.87 -0.75 4.76 5.10 1jzaA1 ASN 22 HB2 0.07 0.25 -0.19 -0.04 2.88 2.96 1jzaA1 ASN 22 HB3 0.04 -0.15 0.20 -0.04 2.79 2.84 1jzaA1 ASN 22 HD21 0.05 -0.21 0.01 -0.04 7.03 6.84 1jzaA1 ASN 22 HD22 0.05 0.66 0.03 -0.04 7.74 8.44 1jzaA1 GLU 23 H 0.04 0.28 0.10 -0.55 8.60 8.48 1jzaA1 GLU 23 HA 0.03 0.12 0.40 -0.75 4.29 4.09 1jzaA1 GLU 23 HB2 0.03 0.04 -0.05 -0.04 2.09 2.07 1jzaA1 GLU 23 HB3 0.04 0.07 0.10 -0.04 1.99 2.16 1jzaA1 GLU 23 HG2 0.04 0.07 0.03 -0.04 2.34 2.44 1jzaA1 GLU 23 HG3 0.05 0.02 0.04 -0.04 2.34 2.40 1jzaA1 GLY 24 H 0.03 0.03 -0.38 -0.55 8.43 7.57 1jzaA1 GLY 24 HA2 0.03 0.15 0.51 -0.51 4.01 4.18 1jzaA1 GLY 24 HA3 0.04 0.06 0.24 -0.51 4.01 3.84 1jzaA1 CYS 25 H 0.02 0.11 -0.17 -0.55 8.50 7.91 1jzaA1 CYS 25 HA -0.03 0.09 0.38 -0.75 4.58 4.27 1jzaA1 CYS 25 HB2 -0.02 0.06 -0.17 -0.04 2.97 2.81 1jzaA1 CYS 25 HB3 -0.06 0.07 -0.15 -0.04 2.97 2.79 1jzaA1 ASP 26 H -0.03 0.49 -0.17 -0.55 8.40 8.14 1jzaA1 ASP 26 HA -0.12 -0.08 0.41 -0.75 4.63 4.09 1jzaA1 ASP 26 HB2 -0.07 0.18 0.15 -0.04 2.71 2.93 1jzaA1 ASP 26 HB3 0.01 -0.02 0.13 -0.04 2.70 2.78 1jzaA1 LYS 27 H 0.00 0.38 -0.35 -0.55 8.42 7.90 1jzaA1 LYS 27 HA 0.01 0.05 0.28 -0.75 4.32 3.91 1jzaA1 LYS 27 HB2 0.02 0.15 0.18 -0.04 1.87 2.18 1jzaA1 LYS 27 HB3 0.02 0.06 0.14 -0.04 1.79 1.96 1jzaA1 LYS 27 HG2 0.02 -0.02 -0.08 -0.04 1.46 1.34 1jzaA1 LYS 27 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 1jzaA1 LYS 27 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1jzaA1 LYS 27 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 1jzaA1 LYS 27 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1jzaA1 LYS 27 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1jzaA1 GLU 28 H -0.02 0.41 -0.15 -0.55 8.60 8.30 1jzaA1 GLU 28 HA -0.01 -0.00 0.36 -0.75 4.29 3.88 1jzaA1 GLU 28 HB2 -0.10 0.02 0.09 -0.04 2.09 2.07 1jzaA1 GLU 28 HB3 -0.18 -0.01 -0.03 -0.04 1.99 1.73 1jzaA1 GLU 28 HG2 0.04 0.17 0.08 -0.04 2.34 2.59 1jzaA1 GLU 28 HG3 0.13 -0.05 -0.02 -0.04 2.34 2.36 1jzaA1 CYS 29 H -0.08 0.59 -0.28 -0.55 8.50 8.18 1jzaA1 CYS 29 HA -0.13 0.03 0.36 -0.75 4.58 4.09 1jzaA1 CYS 29 HB2 -0.14 0.00 -0.04 -0.04 2.97 2.75 1jzaA1 CYS 29 HB3 -0.09 0.08 -0.01 -0.04 2.97 2.91 1jzaA1 LYS 30 H -0.03 0.36 -0.36 -0.55 8.42 7.84 1jzaA1 LYS 30 HA -0.01 0.28 0.46 -0.75 4.32 4.29 1jzaA1 LYS 30 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 1jzaA1 LYS 30 HB3 0.01 -0.09 -0.00 -0.04 1.79 1.67 1jzaA1 LYS 30 HG2 0.04 0.16 -0.18 -0.04 1.46 1.43 1jzaA1 LYS 30 HG3 0.03 -0.04 -0.22 -0.04 1.46 1.19 1jzaA1 LYS 30 HD2 0.05 -0.09 -0.15 -0.04 1.69 1.45 1jzaA1 LYS 30 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.58 1jzaA1 LYS 30 HE2 0.09 0.11 -0.01 -0.04 2.99 3.14 1jzaA1 LYS 30 HE3 0.14 -0.06 -0.11 -0.04 2.99 2.92 1jzaA1 ALA 31 H -0.02 0.27 -0.33 -0.55 8.40 7.78 1jzaA1 ALA 31 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 1jzaA1 ALA 31 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1jzaA1 LYS 32 H 0.00 0.10 0.21 -0.55 8.42 8.18 1jzaA1 LYS 32 HA -0.00 0.19 0.43 -0.75 4.32 4.19 1jzaA1 LYS 32 HB2 0.00 -0.01 0.17 -0.04 1.87 2.00 1jzaA1 LYS 32 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 1jzaA1 LYS 32 HG2 -0.00 0.06 0.11 -0.04 1.46 1.59 1jzaA1 LYS 32 HG3 0.00 0.03 0.08 -0.04 1.46 1.53 1jzaA1 LYS 32 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1jzaA1 LYS 32 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1jzaA1 LYS 32 HE2 0.00 0.04 0.00 -0.04 2.99 2.99 1jzaA1 LYS 32 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1jzaA1 ASN 33 H 0.00 -0.01 -0.27 -0.55 8.53 7.71 1jzaA1 ASN 33 HA -0.00 0.13 0.54 -0.75 4.76 4.67 1jzaA1 ASN 33 HB2 0.01 0.04 0.07 -0.04 2.88 2.96 1jzaA1 ASN 33 HB3 0.01 -0.05 0.05 -0.04 2.79 2.76 1jzaA1 ASN 33 HD21 0.04 -0.03 -0.05 -0.04 7.03 6.95 1jzaA1 ASN 33 HD22 0.03 0.01 -0.06 -0.04 7.74 7.68 1jzaA1 GLN 34 H -0.02 0.26 -0.37 -0.55 8.47 7.80 1jzaA1 GLN 34 HA -0.04 0.12 0.76 -0.75 4.36 4.45 1jzaA1 GLN 34 HB2 -0.05 0.15 0.07 -0.04 2.15 2.28 1jzaA1 GLN 34 HB3 -0.08 -0.02 0.03 -0.04 2.02 1.90 1jzaA1 GLN 34 HG2 -0.04 -0.19 -0.07 -0.04 2.40 2.07 1jzaA1 GLN 34 HG3 -0.11 0.11 0.01 -0.04 2.39 2.36 1jzaA1 GLN 34 HE21 0.01 0.04 -0.02 -0.04 6.97 6.95 1jzaA1 GLN 34 HE22 0.00 -0.09 -0.06 -0.04 7.69 7.50 1jzaA1 GLY 35 H -0.02 0.68 0.07 -0.55 8.43 8.62 1jzaA1 GLY 35 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.72 1jzaA1 GLY 35 HA3 -0.02 0.01 0.42 -0.51 4.01 3.91 1jzaA1 GLY 36 H -0.03 0.40 -0.02 -0.55 8.43 8.23 1jzaA1 GLY 36 HA2 -0.02 0.22 0.22 -0.51 4.01 3.91 1jzaA1 GLY 36 HA3 -0.04 -0.07 0.15 -0.51 4.01 3.54 1jzaA1 SER 37 H 0.03 0.51 0.24 -0.55 8.46 8.70 1jzaA1 SER 37 HA 0.05 0.21 0.89 -0.75 4.49 4.89 1jzaA1 SER 37 HB2 0.06 -0.08 0.06 -0.04 3.95 3.94 1jzaA1 SER 37 HB3 0.04 0.10 0.04 -0.04 3.93 4.06 1jzaA1 TYR 38 H 0.11 0.32 0.11 -0.55 8.29 8.28 1jzaA1 TYR 38 HA 0.05 0.09 0.52 -0.75 4.56 4.46 1jzaA1 TYR 38 HB2 0.05 0.16 -0.21 -0.04 3.06 3.02 1jzaA1 TYR 38 HB3 0.09 -0.07 -0.08 -0.04 2.98 2.88 1jzaA1 TYR 38 HD2 0.10 0.02 -0.03 -0.04 7.15 7.20 1jzaA1 TYR 38 HE2 -0.03 -0.04 -0.06 -0.04 6.85 6.68 1jzaA1 GLY 39 H -0.48 0.17 0.18 -0.55 8.43 7.76 1jzaA1 GLY 39 HA2 -0.17 0.35 1.07 -0.51 4.01 4.74 1jzaA1 GLY 39 HA3 -0.18 0.08 0.09 -0.51 4.01 3.49 1jzaA1 TYR 40 H -0.27 0.68 0.33 -0.55 8.29 8.48 1jzaA1 TYR 40 HA -0.09 -0.04 0.70 -0.75 4.56 4.38 1jzaA1 TYR 40 HB2 -0.02 0.31 0.05 -0.04 3.06 3.36 1jzaA1 TYR 40 HB3 -0.18 0.02 -0.15 -0.04 2.98 2.63 1jzaA1 TYR 40 HD2 -0.08 0.04 -0.34 -0.04 7.15 6.72 1jzaA1 TYR 40 HE2 -0.03 0.00 -0.14 -0.04 6.85 6.63 1jzaA1 CYS 41 H 0.13 0.36 0.17 -0.55 8.50 8.61 1jzaA1 CYS 41 HA 0.07 0.11 0.57 -0.75 4.58 4.58 1jzaA1 CYS 41 HB2 0.05 -0.11 -0.02 -0.04 2.97 2.85 1jzaA1 CYS 41 HB3 0.05 0.10 0.10 -0.04 2.97 3.18 1jzaA1 TYR 42 H 0.18 0.72 0.25 -0.55 8.29 8.89 1jzaA1 TYR 42 HA -0.04 0.02 0.92 -0.75 4.56 4.71 1jzaA1 TYR 42 HB2 -0.03 0.02 -0.10 -0.04 3.06 2.91 1jzaA1 TYR 42 HB3 -0.13 0.07 0.08 -0.04 2.98 2.96 1jzaA1 TYR 42 HD2 -0.16 -0.01 -0.01 -0.04 7.15 6.93 1jzaA1 TYR 42 HE2 -0.16 0.01 -0.04 -0.04 6.85 6.62 1jzaA1 ALA 43 H -0.33 0.13 0.14 -0.55 8.40 7.80 1jzaA1 ALA 43 HA -0.34 0.03 0.33 -0.75 4.34 3.61 1jzaA1 ALA 43 HB3 -0.47 0.09 0.12 -0.04 1.41 1.11 1jzaA1 PHE 44 H -0.48 -0.01 -0.17 -0.55 8.34 7.12 1jzaA1 PHE 44 HA 0.00 0.22 0.27 -0.75 4.62 4.36 1jzaA1 PHE 44 HB2 -0.06 0.21 0.02 -0.04 3.15 3.27 1jzaA1 PHE 44 HB3 -0.03 -0.07 0.20 -0.04 3.06 3.12 1jzaA1 PHE 44 HD2 -0.03 0.12 -0.06 -0.04 7.28 7.27 1jzaA1 PHE 44 HE2 -0.02 0.04 0.04 -0.04 7.38 7.40 1jzaA1 PHE 44 HZ -0.01 -0.01 0.02 -0.04 7.32 7.28 1jzaA1 ALA 45 H 0.08 0.08 -0.36 -0.55 8.40 7.66 1jzaA1 ALA 45 HA 0.07 0.24 0.72 -0.75 4.34 4.62 1jzaA1 ALA 45 HB3 -0.16 0.05 -0.10 -0.04 1.41 1.16 1jzaA1 CYS 46 H 0.13 0.58 0.21 -0.55 8.50 8.87 1jzaA1 CYS 46 HA 0.07 -0.02 0.49 -0.75 4.58 4.37 1jzaA1 CYS 46 HB2 -0.02 -0.01 0.17 -0.04 2.97 3.07 1jzaA1 CYS 46 HB3 -0.07 0.06 -0.04 -0.04 2.97 2.88 1jzaA1 TRP 47 H -0.01 0.61 0.49 -0.55 7.97 8.51 1jzaA1 TRP 47 HA -0.23 0.21 0.86 -0.75 4.62 4.70 1jzaA1 TRP 47 HB2 -0.35 0.01 0.08 -0.04 3.23 2.93 1jzaA1 TRP 47 HB3 -1.06 -0.01 0.15 -0.04 3.23 2.27 1jzaA1 TRP 47 HD1 -0.39 -0.06 -0.29 -0.04 7.22 6.44 1jzaA1 TRP 47 HE1 -0.09 -0.01 -0.12 -0.04 10.20 9.94 1jzaA1 TRP 47 HE3 -1.32 0.05 -0.13 -0.04 7.59 6.15 1jzaA1 TRP 47 HZ2 -0.14 0.01 -0.14 -0.04 7.44 7.14 1jzaA1 TRP 47 HZ3 -0.64 0.02 -0.03 -0.04 7.13 6.45 1jzaA1 TRP 47 HH2 -0.14 0.05 -0.05 -0.04 7.19 7.00 1jzaA1 CYS 48 H -0.85 0.79 0.41 -0.55 8.50 8.29 1jzaA1 CYS 48 HA -0.17 0.18 1.16 -0.75 4.58 5.00 1jzaA1 CYS 48 HB2 -0.23 0.00 -0.12 -0.04 2.97 2.58 1jzaA1 CYS 48 HB3 -0.30 0.06 0.07 -0.04 2.97 2.76 1jzaA1 GLU 49 H 0.03 0.65 0.39 -0.55 8.60 9.12 1jzaA1 GLU 49 HA -0.03 0.24 1.10 -0.75 4.29 4.84 1jzaA1 GLU 49 HB2 0.14 -0.01 0.13 -0.04 2.09 2.30 1jzaA1 GLU 49 HB3 0.29 -0.04 -0.00 -0.04 1.99 2.19 1jzaA1 GLU 49 HG2 0.31 0.16 0.09 -0.04 2.34 2.86 1jzaA1 GLU 49 HG3 0.19 -0.02 -0.12 -0.04 2.34 2.35 1jzaA1 GLY 50 H 0.02 0.20 0.16 -0.55 8.43 8.26 1jzaA1 GLY 50 HA2 0.01 0.04 0.35 -0.51 4.01 3.91 1jzaA1 GLY 50 HA3 0.03 -0.11 0.43 -0.51 4.01 3.85 1jzaA1 LEU 51 H -0.06 0.40 -0.14 -0.55 8.37 8.02 1jzaA1 LEU 51 HA -0.05 0.15 0.32 -0.75 4.35 4.02 1jzaA1 LEU 51 HB2 -0.10 0.02 -0.17 -0.04 1.64 1.34 1jzaA1 LEU 51 HB3 -0.08 0.16 -0.12 -0.04 1.64 1.56 1jzaA1 LEU 51 HG -0.14 -0.13 -0.30 -0.04 1.64 1.02 1jzaA1 LEU 51 HD13 -0.19 -0.02 -0.24 -0.04 0.93 0.44 1jzaA1 LEU 51 HD23 -0.09 0.00 -0.18 -0.04 0.89 0.58 1jzaA1 PRO 52 HA -0.02 0.06 0.61 -0.51 4.44 4.58 1jzaA1 PRO 52 HB2 -0.02 -0.18 0.05 -0.04 2.28 2.09 1jzaA1 PRO 52 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 1jzaA1 PRO 52 HG2 -0.03 -0.07 0.06 -0.04 2.03 1.95 1jzaA1 PRO 52 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1jzaA1 PRO 52 HD2 -0.04 0.20 0.16 -0.04 3.68 3.95 1jzaA1 PRO 52 HD3 -0.02 0.39 0.16 -0.04 3.65 4.14 1jzaA1 GLU 53 H -0.02 0.10 0.14 -0.55 8.60 8.27 1jzaA1 GLU 53 HA -0.02 0.14 0.34 -0.75 4.29 3.98 1jzaA1 GLU 53 HB2 -0.01 -0.08 0.08 -0.04 2.09 2.04 1jzaA1 GLU 53 HB3 -0.01 0.01 -0.00 -0.04 1.99 1.94 1jzaA1 GLU 53 HG2 -0.01 -0.00 0.11 -0.04 2.34 2.39 1jzaA1 GLU 53 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1jzaA1 SER 54 H -0.02 -0.02 -0.33 -0.55 8.46 7.55 1jzaA1 SER 54 HA -0.01 0.03 0.35 -0.75 4.49 4.11 1jzaA1 SER 54 HB2 -0.01 0.02 0.02 -0.04 3.95 3.93 1jzaA1 SER 54 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.85 1jzaA1 THR 55 H -0.03 0.54 -0.44 -0.55 8.28 7.81 1jzaA1 THR 55 HA -0.02 0.11 0.88 -0.75 4.39 4.60 1jzaA1 THR 55 HB -0.05 0.02 0.07 -0.04 4.32 4.32 1jzaA1 THR 55 HG23 -0.05 0.02 -0.03 -0.04 1.22 1.11 1jzaA1 PRO 56 HA -0.03 0.08 0.47 -0.51 4.44 4.45 1jzaA1 PRO 56 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 1jzaA1 PRO 56 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 1jzaA1 PRO 56 HG2 0.00 -0.02 0.05 -0.04 2.03 2.02 1jzaA1 PRO 56 HG3 0.00 -0.04 0.06 -0.04 2.03 2.01 1jzaA1 PRO 56 HD2 -0.01 0.08 0.29 -0.04 3.68 3.99 1jzaA1 PRO 56 HD3 -0.01 0.20 0.18 -0.04 3.65 3.98 1jzaA1 THR 57 H -0.03 0.19 0.11 -0.55 8.28 8.00 1jzaA1 THR 57 HA -0.03 0.22 0.73 -0.75 4.39 4.55 1jzaA1 THR 57 HB -0.08 -0.11 0.08 -0.04 4.32 4.16 1jzaA1 THR 57 HG23 -0.19 0.05 -0.36 -0.04 1.22 0.68 1jzaA1 TYR 58 H 0.18 0.43 0.08 -0.55 8.29 8.43 1jzaA1 TYR 58 HA 0.04 -0.04 0.34 -0.75 4.56 4.15 1jzaA1 TYR 58 HB2 0.08 0.04 -0.12 -0.04 3.06 3.03 1jzaA1 TYR 58 HB3 0.18 -0.09 0.07 -0.04 2.98 3.11 1jzaA1 TYR 58 HD2 0.08 0.02 -0.14 -0.04 7.15 7.06 1jzaA1 TYR 58 HE2 0.02 0.05 0.02 -0.04 6.85 6.89 1jzaA1 PRO 59 HA -0.74 0.01 0.38 -0.51 4.44 3.59 1jzaA1 PRO 59 HB2 -0.42 0.09 -0.02 -0.04 2.28 1.89 1jzaA1 PRO 59 HB3 -1.28 -0.05 0.05 -0.04 2.02 0.71 1jzaA1 PRO 59 HG2 -0.18 0.04 -0.08 -0.04 2.03 1.77 1jzaA1 PRO 59 HG3 -0.21 -0.03 0.00 -0.04 2.03 1.76 1jzaA1 PRO 59 HD2 -0.09 0.11 0.38 -0.04 3.68 4.04 1jzaA1 PRO 59 HD3 -0.12 0.04 -0.04 -0.04 3.65 3.48 1jzaA1 LEU 60 H -0.16 0.20 0.14 -0.55 8.37 8.01 1jzaA1 LEU 60 HA -0.05 0.21 0.61 -0.75 4.35 4.37 1jzaA1 LEU 60 HB2 -0.03 0.21 0.22 -0.04 1.64 2.00 1jzaA1 LEU 60 HB3 -0.02 -0.14 0.04 -0.04 1.64 1.47 1jzaA1 LEU 60 HG 0.01 -0.02 -0.13 -0.04 1.64 1.46 1jzaA1 LEU 60 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1jzaA1 LEU 60 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 1jzaA1 PRO 61 HA -0.05 0.08 0.36 -0.51 4.44 4.33 1jzaA1 PRO 61 HB2 -0.02 0.01 0.02 -0.04 2.28 2.25 1jzaA1 PRO 61 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 1jzaA1 PRO 61 HG2 -0.02 -0.02 0.02 -0.04 2.03 1.97 1jzaA1 PRO 61 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 1jzaA1 PRO 61 HD2 -0.03 0.06 0.24 -0.04 3.68 3.91 1jzaA1 PRO 61 HD3 -0.04 0.26 0.24 -0.04 3.65 4.07 1jzaA1 ASN 62 H -0.03 0.02 -0.50 -0.55 8.53 7.48 1jzaA1 ASN 62 HA -0.02 0.21 0.84 -0.75 4.76 5.03 1jzaA1 ASN 62 HB2 -0.01 -0.01 0.14 -0.04 2.88 2.96 1jzaA1 ASN 62 HB3 -0.01 0.03 -0.16 -0.04 2.79 2.61 1jzaA1 ASN 62 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.95 1jzaA1 ASN 62 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1jzaA1 LYS 63 H -0.03 0.31 -0.26 -0.55 8.42 7.88 1jzaA1 LYS 63 HA -0.01 0.14 0.78 -0.75 4.32 4.48 1jzaA1 LYS 63 HB2 -0.00 -0.03 -0.26 -0.04 1.87 1.54 1jzaA1 LYS 63 HB3 -0.00 -0.08 0.06 -0.04 1.79 1.72 1jzaA1 LYS 63 HG2 0.01 0.01 -0.38 -0.04 1.46 1.06 1jzaA1 LYS 63 HG3 0.01 0.18 -0.41 -0.04 1.46 1.19 1jzaA1 LYS 63 HD2 -0.00 0.01 0.12 -0.04 1.69 1.77 1jzaA1 LYS 63 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.58 1jzaA1 LYS 63 HE2 -0.00 -0.10 0.04 -0.04 2.99 2.89 1jzaA1 LYS 63 HE3 0.00 0.27 0.04 -0.04 2.99 3.26 1jzaA1 SER 64 H -0.01 0.13 0.01 -0.55 8.46 8.05 1jzaA1 SER 64 HA -0.01 0.10 0.59 -0.75 4.49 4.41 1jzaA1 SER 64 HB2 -0.01 0.07 0.03 -0.04 3.95 4.00 1jzaA1 SER 64 HB3 0.00 0.05 0.07 -0.04 3.93 4.01 1jzaA1 CYS 65 H 0.07 0.06 0.14 -0.55 8.50 8.23 1jzaA1 CYS 65 HA 0.04 0.17 0.59 -0.75 4.58 4.63 1jzaA1 CYS 65 HB2 0.09 0.18 -0.47 -0.04 2.97 2.73 1jzaA1 CYS 65 HB3 0.23 0.07 -0.08 -0.04 2.97 3.15 1jzaA1 SER 66 H 0.05 0.02 0.01 -0.55 8.46 8.00 1jzaA1 SER 66 HA 0.05 0.20 0.45 -0.75 4.49 4.43 1jzaA1 SER 66 HB2 0.17 0.11 -0.12 -0.04 3.95 4.06 1jzaA1 SER 66 HB3 0.10 -0.02 0.01 -0.04 3.93 3.99