============================================================================= 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 6 0.840 100.544 2.769 0.490 -99.200 -91.000 TYR 8 0.840 111.008 -1.677 7.303 -99.200 -91.000 HIS 33 0.900 105.439 2.383 -3.630 -99.200 -91.000 PHE 39 1.000 115.304 5.377 1.425 -99.200 -91.000 PHE 43 1.000 116.679 1.391 2.763 -99.200 -91.000 PHE 50 1.000 118.701 2.001 -1.575 -99.200 -91.000 TRP 56 1.040 129.233 -1.326 -3.634 -99.200 -91.000 TRP6 56 1.020 129.091 -0.217 -1.580 -99.200 -91.000 PHE 68 1.000 118.505 -8.721 -2.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zv6A19 PRO 9 HA -0.02 -0.10 0.20 -0.51 4.44 4.01 1zv6A19 PRO 9 HB2 -0.03 -0.01 -0.01 -0.04 2.28 2.19 1zv6A19 PRO 9 HB3 -0.02 -0.02 0.03 -0.04 2.02 1.97 1zv6A19 PRO 9 HG2 -0.03 -0.01 0.07 -0.04 2.03 2.02 1zv6A19 PRO 9 HG3 -0.02 -0.02 0.03 -0.04 2.03 1.98 1zv6A19 PRO 9 HD2 -0.03 -0.02 0.02 -0.04 3.68 3.62 1zv6A19 PRO 9 HD3 -0.02 -0.01 0.03 -0.04 3.65 3.60 1zv6A19 GLY 10 H -0.03 0.14 0.05 -0.55 8.43 8.04 1zv6A19 GLY 10 HA2 -0.04 0.01 0.31 -0.51 4.01 3.78 1zv6A19 GLY 10 HA3 -0.06 0.21 0.99 -0.51 4.01 4.63 1zv6A19 LEU 11 H -0.09 0.23 0.11 -0.55 8.37 8.08 1zv6A19 LEU 11 HA -0.01 0.18 0.93 -0.75 4.35 4.69 1zv6A19 LEU 11 HB2 -0.29 0.18 -0.00 -0.04 1.64 1.48 1zv6A19 LEU 11 HB3 -0.12 0.00 0.04 -0.04 1.64 1.52 1zv6A19 LEU 11 HG -0.16 -0.17 0.02 -0.04 1.64 1.28 1zv6A19 LEU 11 HD13 -0.30 0.04 -0.08 -0.04 0.93 0.54 1zv6A19 LEU 11 HD23 -0.31 -0.01 -0.09 -0.04 0.89 0.45 1zv6A19 GLN 12 H 0.14 0.17 0.14 -0.55 8.47 8.37 1zv6A19 GLN 12 HA -0.11 -0.00 0.54 -0.75 4.36 4.03 1zv6A19 GLN 12 HB2 -0.50 0.06 -0.10 -0.04 2.15 1.57 1zv6A19 GLN 12 HB3 -0.03 -0.05 0.07 -0.04 2.02 1.98 1zv6A19 GLN 12 HG2 0.37 -0.01 0.17 -0.04 2.40 2.90 1zv6A19 GLN 12 HG3 0.45 0.29 0.07 -0.04 2.39 3.15 1zv6A19 GLN 12 HE21 0.24 0.10 0.19 -0.04 6.97 7.46 1zv6A19 GLN 12 HE22 0.10 -0.04 0.09 -0.04 7.69 7.80 1zv6A19 ILE 13 H -0.25 0.06 0.18 -0.55 8.25 7.68 1zv6A19 ILE 13 HA -0.03 0.43 0.81 -0.75 4.18 4.64 1zv6A19 ILE 13 HB -0.11 -0.09 0.05 -0.04 1.89 1.70 1zv6A19 ILE 13 HG12 -0.10 -0.03 0.09 -0.04 1.49 1.41 1zv6A19 ILE 13 HG13 -0.06 -0.11 -0.01 -0.04 1.21 0.99 1zv6A19 ILE 13 HG23 0.01 0.04 -0.18 -0.04 0.93 0.75 1zv6A19 ILE 13 HD13 -0.06 0.04 -0.27 -0.04 0.88 0.54 1zv6A19 TYR 14 H 0.11 0.55 0.28 -0.55 8.29 8.68 1zv6A19 TYR 14 HA 0.03 0.12 0.83 -0.75 4.56 4.78 1zv6A19 TYR 14 HB2 -0.00 0.06 -0.05 -0.04 3.06 3.03 1zv6A19 TYR 14 HB3 -0.00 -0.04 0.05 -0.04 2.98 2.94 1zv6A19 TYR 14 HD2 -0.02 0.01 -0.11 -0.04 7.15 6.99 1zv6A19 TYR 14 HE2 -0.01 0.03 -0.16 -0.04 6.85 6.66 1zv6A19 PRO 15 HA 0.10 -0.00 0.34 -0.51 4.44 4.37 1zv6A19 PRO 15 HB2 0.07 -0.15 -0.03 -0.04 2.28 2.13 1zv6A19 PRO 15 HB3 0.07 0.06 0.14 -0.04 2.02 2.24 1zv6A19 PRO 15 HG2 0.06 0.04 0.01 -0.04 2.03 2.10 1zv6A19 PRO 15 HG3 0.07 0.09 0.07 -0.04 2.03 2.22 1zv6A19 PRO 15 HD2 0.25 0.16 0.21 -0.04 3.68 4.27 1zv6A19 PRO 15 HD3 0.12 0.13 0.16 -0.04 3.65 4.02 1zv6A19 TYR 16 H 0.18 0.08 0.16 -0.55 8.29 8.16 1zv6A19 TYR 16 HA 0.03 0.27 0.59 -0.75 4.56 4.70 1zv6A19 TYR 16 HB2 -0.01 0.00 0.05 -0.04 3.06 3.06 1zv6A19 TYR 16 HB3 -0.01 -0.07 0.18 -0.04 2.98 3.04 1zv6A19 TYR 16 HD2 -0.05 -0.10 -0.06 -0.04 7.15 6.90 1zv6A19 TYR 16 HE2 -0.09 0.04 -0.06 -0.04 6.85 6.71 1zv6A19 GLU 17 H 0.21 0.07 0.08 -0.55 8.60 8.41 1zv6A19 GLU 17 HA -0.29 0.11 0.31 -0.75 4.29 3.66 1zv6A19 GLU 17 HB2 0.03 -0.09 0.08 -0.04 2.09 2.07 1zv6A19 GLU 17 HB3 -0.01 0.11 0.00 -0.04 1.99 2.05 1zv6A19 GLU 17 HG2 0.29 -0.00 0.07 -0.04 2.34 2.65 1zv6A19 GLU 17 HG3 0.12 -0.03 0.07 -0.04 2.34 2.46 1zv6A19 MET 18 H -0.03 -0.06 -0.44 -0.55 8.47 7.39 1zv6A19 MET 18 HA -0.07 0.19 0.41 -0.75 4.52 4.29 1zv6A19 MET 18 HB2 -0.01 -0.01 -0.13 -0.04 2.15 1.96 1zv6A19 MET 18 HB3 -0.06 0.06 0.00 -0.04 2.03 1.99 1zv6A19 MET 18 HG2 -0.02 0.03 -0.04 -0.04 2.63 2.56 1zv6A19 MET 18 HG3 0.01 -0.11 -0.02 -0.04 2.56 2.39 1zv6A19 MET 18 HE3 0.02 -0.02 0.01 -0.04 2.10 2.06 1zv6A19 LEU 19 H -0.09 0.05 -0.67 -0.55 8.37 7.11 1zv6A19 LEU 19 HA -0.08 0.03 0.47 -0.75 4.35 4.02 1zv6A19 LEU 19 HB2 -0.00 0.08 0.21 -0.04 1.64 1.89 1zv6A19 LEU 19 HB3 0.02 -0.13 0.05 -0.04 1.64 1.54 1zv6A19 LEU 19 HG 0.09 -0.09 -0.20 -0.04 1.64 1.39 1zv6A19 LEU 19 HD13 0.20 -0.11 -0.08 -0.04 0.93 0.89 1zv6A19 LEU 19 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 1zv6A19 VAL 20 H -0.23 0.24 -0.71 -0.55 8.24 6.99 1zv6A19 VAL 20 HA -0.26 -0.01 0.25 -0.75 4.13 3.37 1zv6A19 VAL 20 HB -0.16 0.04 -0.21 -0.04 2.12 1.74 1zv6A19 VAL 20 HG13 -0.11 -0.04 -0.08 -0.04 0.97 0.70 1zv6A19 VAL 20 HG23 -0.62 0.02 -0.03 -0.04 0.95 0.27 1zv6A19 VAL 21 H -0.04 0.24 0.19 -0.55 8.24 8.07 1zv6A19 VAL 21 HA -0.03 0.14 0.43 -0.75 4.13 3.91 1zv6A19 VAL 21 HB 0.03 -0.06 0.24 -0.04 2.12 2.29 1zv6A19 VAL 21 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 1zv6A19 VAL 21 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.87 1zv6A19 THR 22 H 0.01 0.13 0.10 -0.55 8.28 7.97 1zv6A19 THR 22 HA -0.01 0.48 1.00 -0.75 4.39 5.10 1zv6A19 THR 22 HB 0.04 -0.14 0.21 -0.04 4.32 4.39 1zv6A19 THR 22 HG23 0.02 0.01 -0.05 -0.04 1.22 1.15 1zv6A19 ASN 23 H 0.02 0.09 0.15 -0.55 8.53 8.25 1zv6A19 ASN 23 HA 0.01 0.03 0.38 -0.75 4.76 4.43 1zv6A19 ASN 23 HB2 0.00 -0.03 0.11 -0.04 2.88 2.92 1zv6A19 ASN 23 HB3 0.02 0.03 0.03 -0.04 2.79 2.83 1zv6A19 ASN 23 HD21 0.05 0.03 0.07 -0.04 7.03 7.13 1zv6A19 ASN 23 HD22 0.03 0.01 0.07 -0.04 7.74 7.81 1zv6A19 LYS 24 H -0.05 0.02 -0.41 -0.55 8.42 7.43 1zv6A19 LYS 24 HA -0.03 0.18 0.90 -0.75 4.32 4.62 1zv6A19 LYS 24 HB2 -0.10 0.05 0.07 -0.04 1.87 1.85 1zv6A19 LYS 24 HB3 -0.05 -0.02 0.16 -0.04 1.79 1.84 1zv6A19 LYS 24 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.33 1zv6A19 LYS 24 HG3 -0.01 0.10 -0.24 -0.04 1.46 1.27 1zv6A19 LYS 24 HD2 -0.07 0.02 -0.05 -0.04 1.69 1.55 1zv6A19 LYS 24 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 1zv6A19 LYS 24 HE2 0.01 0.06 -0.23 -0.04 2.99 2.79 1zv6A19 LYS 24 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1zv6A19 GLY 25 H -0.03 0.91 -0.27 -0.55 8.43 8.49 1zv6A19 GLY 25 HA2 -0.04 -0.08 0.25 -0.51 4.01 3.63 1zv6A19 GLY 25 HA3 -0.06 0.17 0.31 -0.51 4.01 3.93 1zv6A19 ARG 26 H -0.05 -0.07 0.06 -0.55 8.46 7.85 1zv6A19 ARG 26 HA -0.03 0.35 0.91 -0.75 4.34 4.81 1zv6A19 ARG 26 HB2 -0.02 0.13 0.01 -0.04 1.90 1.98 1zv6A19 ARG 26 HB3 -0.03 -0.13 0.12 -0.04 1.80 1.72 1zv6A19 ARG 26 HG2 -0.03 0.04 -0.18 -0.04 1.67 1.47 1zv6A19 ARG 26 HG3 -0.02 0.02 0.02 -0.04 1.67 1.65 1zv6A19 ARG 26 HD2 -0.02 0.04 0.04 -0.04 3.22 3.23 1zv6A19 ARG 26 HD3 -0.03 -0.15 0.08 -0.04 3.22 3.07 1zv6A19 THR 27 H -0.04 0.07 0.23 -0.55 8.28 7.99 1zv6A19 THR 27 HA -0.05 0.17 0.80 -0.75 4.39 4.56 1zv6A19 THR 27 HB -0.03 -0.02 0.02 -0.04 4.32 4.25 1zv6A19 THR 27 HG23 -0.03 0.01 0.13 -0.04 1.22 1.29 1zv6A19 LYS 28 H -0.05 -0.06 0.15 -0.55 8.42 7.90 1zv6A19 LYS 28 HA -0.06 0.20 0.75 -0.75 4.32 4.46 1zv6A19 LYS 28 HB2 -0.05 -0.01 0.16 -0.04 1.87 1.93 1zv6A19 LYS 28 HB3 -0.05 0.05 0.22 -0.04 1.79 1.97 1zv6A19 LYS 28 HG2 -0.04 0.03 0.05 -0.04 1.46 1.47 1zv6A19 LYS 28 HG3 -0.04 0.06 -0.03 -0.04 1.46 1.41 1zv6A19 LYS 28 HD2 -0.03 0.07 0.02 -0.04 1.69 1.72 1zv6A19 LYS 28 HD3 -0.04 -0.49 0.14 -0.04 1.68 1.25 1zv6A19 LYS 28 HE2 -0.04 -0.14 0.10 -0.04 2.99 2.88 1zv6A19 LYS 28 HE3 -0.04 0.09 0.05 -0.04 2.99 3.05 1zv6A19 LEU 29 H -0.09 0.02 -0.68 -0.55 8.37 7.07 1zv6A19 LEU 29 HA -0.14 0.18 0.33 -0.75 4.35 3.96 1zv6A19 LEU 29 HB2 -0.22 0.01 -0.18 -0.04 1.64 1.22 1zv6A19 LEU 29 HB3 -0.16 0.05 -0.02 -0.04 1.64 1.47 1zv6A19 LEU 29 HG -0.11 0.17 -0.35 -0.04 1.64 1.30 1zv6A19 LEU 29 HD13 -0.09 -0.03 -0.27 -0.04 0.93 0.49 1zv6A19 LEU 29 HD23 -0.08 -0.02 -0.24 -0.04 0.89 0.51 1zv6A19 PRO 30 HA -0.29 0.05 0.27 -0.51 4.44 3.96 1zv6A19 PRO 30 HB2 -1.70 0.09 -0.07 -0.04 2.28 0.56 1zv6A19 PRO 30 HB3 -0.64 -0.03 0.08 -0.04 2.02 1.39 1zv6A19 PRO 30 HG2 -1.04 0.05 -0.18 -0.04 2.03 0.81 1zv6A19 PRO 30 HG3 -0.59 -0.03 -0.06 -0.04 2.03 1.30 1zv6A19 PRO 30 HD2 -0.25 0.10 0.01 -0.04 3.68 3.50 1zv6A19 PRO 30 HD3 -0.23 0.11 0.03 -0.04 3.65 3.51 1zv6A19 PRO 31 HA -0.08 0.04 0.44 -0.51 4.44 4.32 1zv6A19 PRO 31 HB2 0.05 0.00 0.15 -0.04 2.28 2.44 1zv6A19 PRO 31 HB3 -0.01 0.01 0.09 -0.04 2.02 2.06 1zv6A19 PRO 31 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1zv6A19 PRO 31 HG3 -0.05 0.05 0.08 -0.04 2.03 2.06 1zv6A19 PRO 31 HD2 -0.29 0.10 0.13 -0.04 3.68 3.57 1zv6A19 PRO 31 HD3 -0.22 0.10 0.19 -0.04 3.65 3.68 1zv6A19 GLY 32 H -0.06 0.17 0.24 -0.55 8.43 8.24 1zv6A19 GLY 32 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 1zv6A19 GLY 32 HA3 0.08 0.13 0.80 -0.51 4.01 4.51 1zv6A19 VAL 33 H -0.12 0.23 0.09 -0.55 8.24 7.90 1zv6A19 VAL 33 HA -0.38 0.10 0.79 -0.75 4.13 3.89 1zv6A19 VAL 33 HB -0.22 -0.03 -0.19 -0.04 2.12 1.63 1zv6A19 VAL 33 HG13 -0.61 -0.00 -0.03 -0.04 0.97 0.28 1zv6A19 VAL 33 HG23 -0.33 0.12 -0.55 -0.04 0.95 0.15 1zv6A19 ASP 34 H -0.01 0.25 0.11 -0.55 8.40 8.19 1zv6A19 ASP 34 HA -0.04 0.23 0.80 -0.75 4.63 4.87 1zv6A19 ASP 34 HB2 -0.00 0.12 -0.16 -0.04 2.71 2.63 1zv6A19 ASP 34 HB3 0.02 -0.06 0.03 -0.04 2.70 2.65 1zv6A19 ARG 35 H -0.02 0.29 0.18 -0.55 8.46 8.35 1zv6A19 ARG 35 HA 0.00 0.10 0.37 -0.75 4.34 4.05 1zv6A19 ARG 35 HB2 -0.04 -0.01 0.02 -0.04 1.90 1.83 1zv6A19 ARG 35 HB3 -0.03 -0.02 0.07 -0.04 1.80 1.78 1zv6A19 ARG 35 HG2 -0.03 0.06 0.10 -0.04 1.67 1.75 1zv6A19 ARG 35 HG3 -0.03 0.00 0.16 -0.04 1.67 1.76 1zv6A19 ARG 35 HD2 -0.04 0.27 0.13 -0.04 3.22 3.54 1zv6A19 ARG 35 HD3 -0.03 -0.18 0.17 -0.04 3.22 3.13 1zv6A19 MET 36 H -0.00 0.01 -0.60 -0.55 8.47 7.33 1zv6A19 MET 36 HA -0.02 0.06 0.32 -0.75 4.52 4.13 1zv6A19 MET 36 HB2 0.00 -0.05 0.03 -0.04 2.15 2.09 1zv6A19 MET 36 HB3 0.01 0.04 -0.08 -0.04 2.03 1.96 1zv6A19 MET 36 HG2 -0.01 0.03 0.04 -0.04 2.63 2.65 1zv6A19 MET 36 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.52 1zv6A19 MET 36 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.05 1zv6A19 ARG 37 H 0.05 0.35 -0.27 -0.55 8.46 8.04 1zv6A19 ARG 37 HA -0.01 0.21 0.74 -0.75 4.34 4.53 1zv6A19 ARG 37 HB2 -0.05 -0.05 0.16 -0.04 1.90 1.93 1zv6A19 ARG 37 HB3 -0.02 0.08 -0.05 -0.04 1.80 1.77 1zv6A19 ARG 37 HG2 0.07 0.00 -0.05 -0.04 1.67 1.66 1zv6A19 ARG 37 HG3 -0.01 0.03 -0.05 -0.04 1.67 1.59 1zv6A19 ARG 37 HD2 -0.02 0.02 -0.07 -0.04 3.22 3.11 1zv6A19 ARG 37 HD3 -0.00 0.03 -0.21 -0.04 3.22 3.00 1zv6A19 LEU 38 H 0.06 0.37 -0.12 -0.55 8.37 8.13 1zv6A19 LEU 38 HA 0.17 0.06 0.38 -0.75 4.35 4.21 1zv6A19 LEU 38 HB2 0.06 0.04 0.15 -0.04 1.64 1.84 1zv6A19 LEU 38 HB3 0.09 0.08 -0.05 -0.04 1.64 1.71 1zv6A19 LEU 38 HG 0.02 -0.11 -0.35 -0.04 1.64 1.16 1zv6A19 LEU 38 HD13 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1zv6A19 LEU 38 HD23 0.02 -0.02 0.01 -0.04 0.89 0.87 1zv6A19 GLU 39 H 0.05 0.16 -0.35 -0.55 8.60 7.92 1zv6A19 GLU 39 HA 0.37 0.09 0.41 -0.75 4.29 4.41 1zv6A19 GLU 39 HB2 -0.07 -0.02 0.12 -0.04 2.09 2.08 1zv6A19 GLU 39 HB3 0.01 0.08 0.08 -0.04 1.99 2.11 1zv6A19 GLU 39 HG2 -0.56 -0.00 -0.19 -0.04 2.34 1.55 1zv6A19 GLU 39 HG3 -1.13 -0.00 -0.02 -0.04 2.34 1.14 1zv6A19 ARG 40 H 0.03 0.46 -0.77 -0.55 8.46 7.64 1zv6A19 ARG 40 HA -0.22 0.15 0.91 -0.75 4.34 4.43 1zv6A19 ARG 40 HB2 -0.12 -0.05 0.03 -0.04 1.90 1.73 1zv6A19 ARG 40 HB3 -0.18 0.01 -0.01 -0.04 1.80 1.58 1zv6A19 ARG 40 HG2 -0.21 0.02 0.08 -0.04 1.67 1.51 1zv6A19 ARG 40 HG3 -0.14 -0.03 0.01 -0.04 1.67 1.47 1zv6A19 ARG 40 HD2 -0.18 -0.01 -0.00 -0.04 3.22 2.99 1zv6A19 ARG 40 HD3 -0.19 0.02 0.13 -0.04 3.22 3.14 1zv6A19 HIS 41 H 0.13 0.28 0.03 -0.55 8.41 8.30 1zv6A19 HIS 41 HA 0.01 0.14 0.59 -0.75 4.63 4.62 1zv6A19 HIS 41 HB2 0.06 0.03 0.19 -0.04 3.26 3.51 1zv6A19 HIS 41 HB3 0.12 -0.02 0.11 -0.04 3.20 3.37 1zv6A19 HIS 41 HD2 0.02 -0.08 -0.11 -0.04 6.97 6.75 1zv6A19 HIS 41 HE1 0.09 -0.11 0.16 -0.04 7.75 7.84 1zv6A19 LEU 42 H 0.14 0.07 -0.36 -0.55 8.37 7.67 1zv6A19 LEU 42 HA 0.16 0.19 0.62 -0.75 4.35 4.57 1zv6A19 LEU 42 HB2 0.44 0.04 -0.05 -0.04 1.64 2.03 1zv6A19 LEU 42 HB3 0.28 -0.18 -0.09 -0.04 1.64 1.61 1zv6A19 LEU 42 HG 0.23 0.12 -0.07 -0.04 1.64 1.87 1zv6A19 LEU 42 HD13 0.40 0.02 -0.10 -0.04 0.93 1.22 1zv6A19 LEU 42 HD23 0.28 0.01 -0.13 -0.04 0.89 1.00 1zv6A19 SER 43 H 0.10 0.13 0.13 -0.55 8.46 8.28 1zv6A19 SER 43 HA 0.02 0.26 0.50 -0.75 4.49 4.51 1zv6A19 SER 43 HB2 0.03 -0.15 0.07 -0.04 3.95 3.85 1zv6A19 SER 43 HB3 0.01 0.15 0.07 -0.04 3.93 4.11 1zv6A19 ALA 44 H 0.03 0.22 0.14 -0.55 8.40 8.24 1zv6A19 ALA 44 HA 0.10 0.10 0.36 -0.75 4.34 4.15 1zv6A19 ALA 44 HB3 0.04 0.04 0.09 -0.04 1.41 1.53 1zv6A19 GLU 45 H 0.05 0.05 -0.26 -0.55 8.60 7.90 1zv6A19 GLU 45 HA 0.04 0.14 0.33 -0.75 4.29 4.04 1zv6A19 GLU 45 HB2 0.02 0.07 -0.10 -0.04 2.09 2.05 1zv6A19 GLU 45 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 1zv6A19 GLU 45 HG2 0.04 -0.25 -0.01 -0.04 2.34 2.08 1zv6A19 GLU 45 HG3 0.03 0.08 -0.01 -0.04 2.34 2.40 1zv6A19 ASP 46 H 0.07 -0.01 -0.20 -0.55 8.40 7.71 1zv6A19 ASP 46 HA 0.00 0.06 0.34 -0.75 4.63 4.28 1zv6A19 ASP 46 HB2 0.13 -0.13 0.15 -0.04 2.71 2.82 1zv6A19 ASP 46 HB3 0.16 0.11 -0.05 -0.04 2.70 2.88 1zv6A19 PHE 47 H 0.25 0.86 -0.18 -0.55 8.34 8.71 1zv6A19 PHE 47 HA 0.10 0.04 0.38 -0.75 4.62 4.39 1zv6A19 PHE 47 HB2 0.11 0.13 -0.13 -0.04 3.15 3.21 1zv6A19 PHE 47 HB3 0.11 -0.02 0.04 -0.04 3.06 3.15 1zv6A19 PHE 47 HD2 0.23 0.06 -0.05 -0.04 7.28 7.48 1zv6A19 PHE 47 HE2 -0.01 -0.01 -0.26 -0.04 7.38 7.07 1zv6A19 PHE 47 HZ -0.23 -0.07 -0.03 -0.04 7.32 6.95 1zv6A19 SER 48 H 0.22 0.62 -0.04 -0.55 8.46 8.71 1zv6A19 SER 48 HA 0.10 -0.09 0.40 -0.75 4.49 4.14 1zv6A19 SER 48 HB2 0.13 0.06 0.14 -0.04 3.95 4.24 1zv6A19 SER 48 HB3 0.06 0.03 -0.01 -0.04 3.93 3.96 1zv6A19 ARG 49 H -0.03 0.20 -0.87 -0.55 8.46 7.21 1zv6A19 ARG 49 HA -0.07 0.09 0.72 -0.75 4.34 4.33 1zv6A19 ARG 49 HB2 -0.05 -0.01 0.04 -0.04 1.90 1.84 1zv6A19 ARG 49 HB3 -0.12 0.01 0.15 -0.04 1.80 1.80 1zv6A19 ARG 49 HG2 -0.15 -0.08 -0.07 -0.04 1.67 1.32 1zv6A19 ARG 49 HG3 -0.13 0.03 0.05 -0.04 1.67 1.58 1zv6A19 ARG 49 HD2 -0.04 -0.08 -0.05 -0.04 3.22 3.01 1zv6A19 ARG 49 HD3 -0.06 -0.02 -0.01 -0.04 3.22 3.09 1zv6A19 VAL 50 H -0.28 0.42 0.10 -0.55 8.24 7.93 1zv6A19 VAL 50 HA -0.41 0.14 0.76 -0.75 4.13 3.86 1zv6A19 VAL 50 HB -0.98 -0.03 0.09 -0.04 2.12 1.16 1zv6A19 VAL 50 HG13 -0.54 0.00 0.02 -0.04 0.97 0.41 1zv6A19 VAL 50 HG23 -0.89 -0.03 -0.01 -0.04 0.95 -0.02 1zv6A19 PHE 51 H -0.35 0.67 0.24 -0.55 8.34 8.35 1zv6A19 PHE 51 HA -0.11 0.20 0.83 -0.75 4.62 4.78 1zv6A19 PHE 51 HB2 -0.62 0.03 0.05 -0.04 3.15 2.57 1zv6A19 PHE 51 HB3 -0.18 -0.06 -0.02 -0.04 3.06 2.75 1zv6A19 PHE 51 HD2 -1.28 0.02 -0.02 -0.04 7.28 5.96 1zv6A19 PHE 51 HE2 0.09 0.00 -0.32 -0.04 7.38 7.11 1zv6A19 PHE 51 HZ 0.07 0.01 -0.07 -0.04 7.32 7.29 1zv6A19 ALA 52 H -0.03 0.17 0.02 -0.55 8.40 8.02 1zv6A19 ALA 52 HA 0.02 0.32 0.38 -0.75 4.34 4.32 1zv6A19 ALA 52 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 1zv6A19 MET 53 H 0.08 0.07 -0.30 -0.55 8.47 7.78 1zv6A19 MET 53 HA 0.09 0.19 0.79 -0.75 4.52 4.84 1zv6A19 MET 53 HB2 0.12 -0.05 -0.09 -0.04 2.15 2.09 1zv6A19 MET 53 HB3 0.05 0.07 -0.06 -0.04 2.03 2.05 1zv6A19 MET 53 HG2 0.04 0.26 -0.33 -0.04 2.63 2.55 1zv6A19 MET 53 HG3 0.07 -0.13 -0.27 -0.04 2.56 2.19 1zv6A19 MET 53 HE3 0.23 -0.03 -0.18 -0.04 2.10 2.07 1zv6A19 SER 54 H 0.13 0.15 0.12 -0.55 8.46 8.31 1zv6A19 SER 54 HA 0.19 0.20 0.50 -0.75 4.49 4.63 1zv6A19 SER 54 HB2 0.08 0.12 0.13 -0.04 3.95 4.24 1zv6A19 SER 54 HB3 0.08 -0.14 0.15 -0.04 3.93 3.98 1zv6A19 PRO 55 HA -0.86 0.15 0.35 -0.51 4.44 3.57 1zv6A19 PRO 55 HB2 -0.20 0.01 0.02 -0.04 2.28 2.07 1zv6A19 PRO 55 HB3 -0.54 0.16 0.13 -0.04 2.02 1.72 1zv6A19 PRO 55 HG2 -0.13 0.03 0.09 -0.04 2.03 1.98 1zv6A19 PRO 55 HG3 -0.36 0.10 0.08 -0.04 2.03 1.81 1zv6A19 PRO 55 HD2 0.01 0.06 0.22 -0.04 3.68 3.94 1zv6A19 PRO 55 HD3 0.16 0.21 0.25 -0.04 3.65 4.24 1zv6A19 GLU 56 H -0.00 0.01 -0.54 -0.55 8.60 7.52 1zv6A19 GLU 56 HA -0.02 0.15 0.50 -0.75 4.29 4.17 1zv6A19 GLU 56 HB2 -0.00 0.06 0.00 -0.04 2.09 2.11 1zv6A19 GLU 56 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 1zv6A19 GLU 56 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 1zv6A19 GLU 56 HG3 0.03 -0.23 -0.02 -0.04 2.34 2.08 1zv6A19 GLU 57 H 0.09 0.04 -0.21 -0.55 8.60 7.97 1zv6A19 GLU 57 HA 0.02 0.07 0.31 -0.75 4.29 3.94 1zv6A19 GLU 57 HB2 0.13 0.07 0.20 -0.04 2.09 2.45 1zv6A19 GLU 57 HB3 0.05 0.04 -0.07 -0.04 1.99 1.96 1zv6A19 GLU 57 HG2 0.02 0.06 0.04 -0.04 2.34 2.42 1zv6A19 GLU 57 HG3 0.05 -0.09 0.10 -0.04 2.34 2.36 1zv6A19 PHE 58 H 0.28 0.39 -0.28 -0.55 8.34 8.17 1zv6A19 PHE 58 HA -0.10 -0.02 0.28 -0.75 4.62 4.03 1zv6A19 PHE 58 HB2 0.22 0.05 0.02 -0.04 3.15 3.41 1zv6A19 PHE 58 HB3 -0.00 0.05 0.04 -0.04 3.06 3.10 1zv6A19 PHE 58 HD2 -0.30 0.01 -0.13 -0.04 7.28 6.82 1zv6A19 PHE 58 HE2 -1.04 -0.01 -0.03 -0.04 7.38 6.26 1zv6A19 PHE 58 HZ -0.20 0.09 0.14 -0.04 7.32 7.31 1zv6A19 GLY 59 H 0.15 0.28 -0.17 -0.55 8.43 8.15 1zv6A19 GLY 59 HA2 0.07 -0.01 0.32 -0.51 4.01 3.89 1zv6A19 GLY 59 HA3 0.03 0.03 0.29 -0.51 4.01 3.85 1zv6A19 LYS 60 H 0.01 0.30 -0.75 -0.55 8.42 7.42 1zv6A19 LYS 60 HA -0.03 0.08 0.76 -0.75 4.32 4.37 1zv6A19 LYS 60 HB2 -0.01 0.04 0.11 -0.04 1.87 1.97 1zv6A19 LYS 60 HB3 -0.02 -0.09 0.14 -0.04 1.79 1.78 1zv6A19 LYS 60 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.38 1zv6A19 LYS 60 HG3 -0.00 0.09 -0.07 -0.04 1.46 1.43 1zv6A19 LYS 60 HD2 0.00 -0.07 -0.09 -0.04 1.69 1.49 1zv6A19 LYS 60 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.62 1zv6A19 LYS 60 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1zv6A19 LYS 60 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.85 1zv6A19 LEU 61 H -0.12 0.63 -0.15 -0.55 8.37 8.19 1zv6A19 LEU 61 HA -0.20 0.05 0.53 -0.75 4.35 3.98 1zv6A19 LEU 61 HB2 -0.44 0.23 0.24 -0.04 1.64 1.62 1zv6A19 LEU 61 HB3 -0.53 -0.35 0.23 -0.04 1.64 0.95 1zv6A19 LEU 61 HG -0.20 0.15 -0.44 -0.04 1.64 1.11 1zv6A19 LEU 61 HD13 -0.49 -0.05 -0.12 -0.04 0.93 0.24 1zv6A19 LEU 61 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.58 1zv6A19 ALA 62 H -0.73 0.01 0.22 -0.55 8.40 7.36 1zv6A19 ALA 62 HA -0.33 0.37 0.91 -0.75 4.34 4.55 1zv6A19 ALA 62 HB3 -1.24 -0.02 0.09 -0.04 1.41 0.20 1zv6A19 LEU 63 H -0.25 0.26 0.18 -0.55 8.37 8.01 1zv6A19 LEU 63 HA -0.12 0.16 0.44 -0.75 4.35 4.07 1zv6A19 LEU 63 HB2 -0.02 0.06 0.15 -0.04 1.64 1.79 1zv6A19 LEU 63 HB3 0.05 0.00 0.06 -0.04 1.64 1.72 1zv6A19 LEU 63 HG 0.03 -0.00 0.11 -0.04 1.64 1.73 1zv6A19 LEU 63 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 1zv6A19 LEU 63 HD23 0.08 0.01 -0.07 -0.04 0.89 0.87 1zv6A19 TRP 64 H -0.64 0.04 -0.15 -0.55 7.97 6.68 1zv6A19 TRP 64 HA -0.02 0.20 0.63 -0.75 4.62 4.67 1zv6A19 TRP 64 HB2 -0.03 0.08 0.02 -0.04 3.23 3.26 1zv6A19 TRP 64 HB3 -0.02 0.05 0.06 -0.04 3.23 3.28 1zv6A19 TRP 64 HD1 -0.02 0.04 0.06 -0.04 7.22 7.26 1zv6A19 TRP 64 HE1 -0.02 0.09 0.04 -0.04 10.20 10.26 1zv6A19 TRP 64 HE3 -0.05 0.02 -0.66 -0.04 7.59 6.86 1zv6A19 TRP 64 HZ2 -0.03 0.07 -0.00 -0.04 7.44 7.44 1zv6A19 TRP 64 HZ3 -0.06 0.06 -0.05 -0.04 7.13 7.04 1zv6A19 TRP 64 HH2 -0.04 0.06 -0.01 -0.04 7.19 7.16 1zv6A19 LYS 65 H -1.75 -0.08 -0.25 -0.55 8.42 5.77 1zv6A19 LYS 65 HA -0.15 0.15 0.45 -0.75 4.32 4.01 1zv6A19 LYS 65 HB2 -2.62 -0.02 0.15 -0.04 1.87 -0.66 1zv6A19 LYS 65 HB3 -0.92 -0.08 0.21 -0.04 1.79 0.96 1zv6A19 LYS 65 HG2 -0.39 0.05 -0.06 -0.04 1.46 1.02 1zv6A19 LYS 65 HG3 -0.10 0.04 0.03 -0.04 1.46 1.39 1zv6A19 LYS 65 HD2 -0.34 -0.01 0.02 -0.04 1.69 1.32 1zv6A19 LYS 65 HD3 -0.36 -0.00 0.03 -0.04 1.68 1.31 1zv6A19 LYS 65 HE2 -0.03 0.04 -0.03 -0.04 2.99 2.93 1zv6A19 LYS 65 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 1zv6A19 ARG 66 H -0.61 0.77 0.12 -0.55 8.46 8.18 1zv6A19 ARG 66 HA -1.17 0.01 0.33 -0.75 4.34 2.75 1zv6A19 ARG 66 HB2 -0.13 0.00 0.07 -0.04 1.90 1.80 1zv6A19 ARG 66 HB3 0.19 -0.01 -0.03 -0.04 1.80 1.91 1zv6A19 ARG 66 HG2 -0.54 -0.03 -0.02 -0.04 1.67 1.04 1zv6A19 ARG 66 HG3 -0.44 0.04 0.08 -0.04 1.67 1.32 1zv6A19 ARG 66 HD2 0.09 -0.05 -0.12 -0.04 3.22 3.10 1zv6A19 ARG 66 HD3 -0.02 0.15 -0.19 -0.04 3.22 3.12 1zv6A19 ASN 67 H -0.10 0.16 -0.69 -0.55 8.53 7.35 1zv6A19 ASN 67 HA 0.20 0.03 0.35 -0.75 4.76 4.58 1zv6A19 ASN 67 HB2 0.03 0.12 0.20 -0.04 2.88 3.19 1zv6A19 ASN 67 HB3 -0.05 -0.01 0.01 -0.04 2.79 2.70 1zv6A19 ASN 67 HD21 0.07 0.22 0.17 -0.04 7.03 7.45 1zv6A19 ASN 67 HD22 0.17 -0.08 0.04 -0.04 7.74 7.82 1zv6A19 GLU 68 H 0.02 0.55 -0.01 -0.55 8.60 8.61 1zv6A19 GLU 68 HA -0.02 -0.01 0.33 -0.75 4.29 3.84 1zv6A19 GLU 68 HB2 0.13 0.20 0.23 -0.04 2.09 2.61 1zv6A19 GLU 68 HB3 0.07 0.03 0.05 -0.04 1.99 2.09 1zv6A19 GLU 68 HG2 0.08 -0.01 0.01 -0.04 2.34 2.38 1zv6A19 GLU 68 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 1zv6A19 LEU 69 H -0.04 0.60 -0.45 -0.55 8.37 7.93 1zv6A19 LEU 69 HA 0.19 0.08 0.44 -0.75 4.35 4.31 1zv6A19 LEU 69 HB2 -0.07 0.07 0.16 -0.04 1.64 1.76 1zv6A19 LEU 69 HB3 0.19 -0.02 0.02 -0.04 1.64 1.79 1zv6A19 LEU 69 HG -0.20 0.22 0.01 -0.04 1.64 1.63 1zv6A19 LEU 69 HD13 -1.14 -0.07 -0.27 -0.04 0.93 -0.59 1zv6A19 LEU 69 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1zv6A19 LYS 70 H 0.34 0.64 0.10 -0.55 8.42 8.95 1zv6A19 LYS 70 HA 0.52 -0.02 0.26 -0.75 4.32 4.33 1zv6A19 LYS 70 HB2 0.40 0.14 0.18 -0.04 1.87 2.55 1zv6A19 LYS 70 HB3 0.39 -0.07 -0.00 -0.04 1.79 2.07 1zv6A19 LYS 70 HG2 0.26 0.17 0.17 -0.04 1.46 2.02 1zv6A19 LYS 70 HG3 0.33 -0.09 0.08 -0.04 1.46 1.74 1zv6A19 LYS 70 HD2 -0.04 -0.09 0.02 -0.04 1.69 1.54 1zv6A19 LYS 70 HD3 0.31 0.02 -0.00 -0.04 1.68 1.97 1zv6A19 LYS 70 HE2 0.12 0.19 0.14 -0.04 2.99 3.41 1zv6A19 LYS 70 HE3 0.05 0.01 0.02 -0.04 2.99 3.03 1zv6A19 LYS 71 H 0.16 0.52 -0.76 -0.55 8.42 7.78 1zv6A19 LYS 71 HA 0.11 -0.00 0.51 -0.75 4.32 4.18 1zv6A19 LYS 71 HB2 -0.08 0.01 0.00 -0.04 1.87 1.76 1zv6A19 LYS 71 HB3 -0.18 -0.05 -0.04 -0.04 1.79 1.48 1zv6A19 LYS 71 HG2 -0.63 -0.05 -0.17 -0.04 1.46 0.57 1zv6A19 LYS 71 HG3 -0.45 -0.17 -0.50 -0.04 1.46 0.30 1zv6A19 LYS 71 HD2 -0.88 0.01 -0.02 -0.04 1.69 0.76 1zv6A19 LYS 71 HD3 -3.02 -0.03 -0.06 -0.04 1.68 -1.47 1zv6A19 LYS 71 HE2 -0.43 -0.02 -0.03 -0.04 2.99 2.46 1zv6A19 LYS 71 HE3 -0.36 -0.03 -0.09 -0.04 2.99 2.48 1zv6A19 LYS 72 H 0.12 0.59 0.04 -0.55 8.42 8.63 1zv6A19 LYS 72 HA 0.05 0.10 0.83 -0.75 4.32 4.54 1zv6A19 LYS 72 HB2 0.04 -0.06 0.14 -0.04 1.87 1.94 1zv6A19 LYS 72 HB3 0.05 -0.05 0.12 -0.04 1.79 1.87 1zv6A19 LYS 72 HG2 0.08 -0.13 -0.02 -0.04 1.46 1.35 1zv6A19 LYS 72 HG3 0.14 0.20 0.40 -0.04 1.46 2.16 1zv6A19 LYS 72 HD2 0.03 -0.04 -0.36 -0.04 1.69 1.28 1zv6A19 LYS 72 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.59 1zv6A19 LYS 72 HE2 0.25 0.02 0.07 -0.04 2.99 3.29 1zv6A19 LYS 72 HE3 -0.03 0.14 -0.03 -0.04 2.99 3.03 1zv6A19 ALA 73 H 0.19 0.66 0.03 -0.55 8.40 8.74 1zv6A19 ALA 73 HA -0.00 0.16 0.52 -0.75 4.34 4.26 1zv6A19 ALA 73 HB3 0.00 0.02 -0.03 -0.04 1.41 1.37 1zv6A19 GLU 74 H 0.13 0.18 -0.88 -0.55 8.60 7.49 1zv6A19 GLU 74 HA 0.10 0.05 0.23 -0.75 4.29 3.92 1zv6A19 GLU 74 HB2 0.12 0.24 0.16 -0.04 2.09 2.57 1zv6A19 GLU 74 HB3 0.05 -0.19 0.17 -0.04 1.99 1.98 1zv6A19 GLU 74 HG2 0.12 0.09 -0.56 -0.04 2.34 1.95 1zv6A19 GLU 74 HG3 0.14 -0.03 -0.13 -0.04 2.34 2.28 1zv6A19 LEU 75 H 0.20 0.21 -0.51 -0.55 8.37 7.72 1zv6A19 LEU 75 HA 0.09 -0.03 0.89 -0.75 4.35 4.54 1zv6A19 LEU 75 HB2 0.16 -0.07 0.15 -0.04 1.64 1.84 1zv6A19 LEU 75 HB3 0.04 0.01 0.03 -0.04 1.64 1.68 1zv6A19 LEU 75 HG 0.18 0.14 -0.49 -0.04 1.64 1.43 1zv6A19 LEU 75 HD13 0.31 -0.04 -0.08 -0.04 0.93 1.08 1zv6A19 LEU 75 HD23 0.01 0.03 -0.21 -0.04 0.89 0.68 1zv6A19 PHE 76 H 0.23 0.12 -0.11 -0.55 8.34 8.03 1zv6A19 PHE 76 HA 0.10 0.22 0.70 -0.75 4.62 4.89 1zv6A19 PHE 76 HB2 0.12 -0.05 -0.66 -0.04 3.15 2.52 1zv6A19 PHE 76 HB3 0.09 0.05 -0.24 -0.04 3.06 2.91 1zv6A19 PHE 76 HD2 0.07 0.01 -0.02 -0.04 7.28 7.30 1zv6A19 PHE 76 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.36 1zv6A19 PHE 76 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29