============================================================================= 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 0.840 100.253 3.124 1.074 -99.200 -91.000 TYR 8 0.840 110.842 -1.642 7.413 -99.200 -91.000 HIS 33 0.900 106.174 2.123 -3.794 -99.200 -91.000 PHE 39 1.000 115.157 5.586 1.263 -99.200 -91.000 PHE 43 1.000 116.304 1.401 2.446 -99.200 -91.000 PHE 50 1.000 118.646 1.805 -1.979 -99.200 -91.000 TRP 56 1.040 129.366 -1.511 -3.335 -99.200 -91.000 TRP6 56 1.020 129.217 -0.220 -1.391 -99.200 -91.000 PHE 68 1.000 118.584 -9.058 -2.117 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zv6A12 PRO 9 HA -0.01 -0.06 0.19 -0.51 4.44 4.05 1zv6A12 PRO 9 HB2 -0.02 -0.01 0.13 -0.04 2.28 2.35 1zv6A12 PRO 9 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.00 1zv6A12 PRO 9 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.01 1zv6A12 PRO 9 HG3 -0.01 -0.01 0.04 -0.04 2.03 2.01 1zv6A12 PRO 9 HD2 -0.02 -0.01 0.02 -0.04 3.68 3.63 1zv6A12 PRO 9 HD3 -0.01 -0.02 0.01 -0.04 3.65 3.59 1zv6A12 GLY 10 H -0.01 0.14 0.03 -0.55 8.43 8.05 1zv6A12 GLY 10 HA2 -0.03 0.09 0.37 -0.51 4.01 3.93 1zv6A12 GLY 10 HA3 -0.03 0.05 0.44 -0.51 4.01 3.96 1zv6A12 LEU 11 H -0.04 0.19 0.16 -0.55 8.37 8.13 1zv6A12 LEU 11 HA 0.05 0.17 0.98 -0.75 4.35 4.79 1zv6A12 LEU 11 HB2 0.13 0.22 0.08 -0.04 1.64 2.03 1zv6A12 LEU 11 HB3 0.08 -0.01 0.07 -0.04 1.64 1.73 1zv6A12 LEU 11 HG -0.08 -0.20 0.05 -0.04 1.64 1.37 1zv6A12 LEU 11 HD13 -0.17 0.01 0.04 -0.04 0.93 0.77 1zv6A12 LEU 11 HD23 -0.26 -0.00 -0.04 -0.04 0.89 0.55 1zv6A12 GLN 12 H 0.13 0.14 0.20 -0.55 8.47 8.39 1zv6A12 GLN 12 HA -0.10 0.03 0.56 -0.75 4.36 4.09 1zv6A12 GLN 12 HB2 -0.42 0.02 -0.03 -0.04 2.15 1.68 1zv6A12 GLN 12 HB3 0.00 -0.04 0.11 -0.04 2.02 2.05 1zv6A12 GLN 12 HG2 0.21 0.07 0.20 -0.04 2.40 2.85 1zv6A12 GLN 12 HG3 0.42 0.30 0.13 -0.04 2.39 3.20 1zv6A12 GLN 12 HE21 0.13 0.14 0.22 -0.04 6.97 7.42 1zv6A12 GLN 12 HE22 0.08 -0.03 0.10 -0.04 7.69 7.79 1zv6A12 ILE 13 H -0.40 0.12 0.16 -0.55 8.25 7.58 1zv6A12 ILE 13 HA -0.04 0.45 1.00 -0.75 4.18 4.83 1zv6A12 ILE 13 HB -0.11 -0.12 0.08 -0.04 1.89 1.70 1zv6A12 ILE 13 HG12 -0.01 0.23 -0.41 -0.04 1.49 1.26 1zv6A12 ILE 13 HG13 -0.07 0.01 -0.27 -0.04 1.21 0.84 1zv6A12 ILE 13 HG23 0.01 -0.02 -0.31 -0.04 0.93 0.56 1zv6A12 ILE 13 HD13 -0.04 -0.03 -0.18 -0.04 0.88 0.59 1zv6A12 TYR 14 H 0.14 0.40 0.19 -0.55 8.29 8.46 1zv6A12 TYR 14 HA 0.03 0.14 0.87 -0.75 4.56 4.85 1zv6A12 TYR 14 HB2 0.01 0.05 -0.03 -0.04 3.06 3.05 1zv6A12 TYR 14 HB3 0.01 -0.03 0.13 -0.04 2.98 3.05 1zv6A12 TYR 14 HD2 -0.00 0.03 -0.13 -0.04 7.15 7.01 1zv6A12 TYR 14 HE2 -0.02 0.04 -0.21 -0.04 6.85 6.61 1zv6A12 PRO 15 HA 0.10 0.01 0.35 -0.51 4.44 4.40 1zv6A12 PRO 15 HB2 0.05 -0.05 -0.04 -0.04 2.28 2.20 1zv6A12 PRO 15 HB3 0.07 0.00 0.14 -0.04 2.02 2.19 1zv6A12 PRO 15 HG2 0.06 0.09 0.07 -0.04 2.03 2.21 1zv6A12 PRO 15 HG3 0.07 0.05 0.11 -0.04 2.03 2.22 1zv6A12 PRO 15 HD2 0.17 0.14 0.17 -0.04 3.68 4.13 1zv6A12 PRO 15 HD3 0.15 0.16 0.21 -0.04 3.65 4.13 1zv6A12 TYR 16 H 0.18 0.10 0.17 -0.55 8.29 8.19 1zv6A12 TYR 16 HA 0.04 0.23 0.60 -0.75 4.56 4.67 1zv6A12 TYR 16 HB2 -0.01 0.01 0.06 -0.04 3.06 3.08 1zv6A12 TYR 16 HB3 -0.01 -0.05 0.19 -0.04 2.98 3.07 1zv6A12 TYR 16 HD2 -0.04 -0.05 -0.05 -0.04 7.15 6.96 1zv6A12 TYR 16 HE2 -0.07 0.10 -0.05 -0.04 6.85 6.79 1zv6A12 GLU 17 H -0.02 0.09 0.07 -0.55 8.60 8.19 1zv6A12 GLU 17 HA -0.60 0.09 0.27 -0.75 4.29 3.30 1zv6A12 GLU 17 HB2 -0.05 -0.06 0.03 -0.04 2.09 1.96 1zv6A12 GLU 17 HB3 -0.11 0.10 -0.02 -0.04 1.99 1.92 1zv6A12 GLU 17 HG2 -0.11 0.04 0.03 -0.04 2.34 2.26 1zv6A12 GLU 17 HG3 0.06 -0.06 0.06 -0.04 2.34 2.37 1zv6A12 MET 18 H -0.07 -0.10 -0.99 -0.55 8.47 6.77 1zv6A12 MET 18 HA -0.08 0.15 0.42 -0.75 4.52 4.25 1zv6A12 MET 18 HB2 -0.00 -0.13 -0.14 -0.04 2.15 1.84 1zv6A12 MET 18 HB3 -0.05 0.07 -0.15 -0.04 2.03 1.86 1zv6A12 MET 18 HG2 -0.09 0.09 0.00 -0.04 2.63 2.59 1zv6A12 MET 18 HG3 -0.05 -0.01 -0.06 -0.04 2.56 2.40 1zv6A12 MET 18 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.02 1zv6A12 LEU 19 H -0.05 0.32 -0.17 -0.55 8.37 7.93 1zv6A12 LEU 19 HA -0.03 0.06 0.51 -0.75 4.35 4.15 1zv6A12 LEU 19 HB2 0.10 -0.00 0.01 -0.04 1.64 1.70 1zv6A12 LEU 19 HB3 0.10 -0.09 0.11 -0.04 1.64 1.72 1zv6A12 LEU 19 HG 0.11 0.38 0.09 -0.04 1.64 2.18 1zv6A12 LEU 19 HD13 0.23 -0.04 -0.13 -0.04 0.93 0.95 1zv6A12 LEU 19 HD23 0.09 -0.02 -0.19 -0.04 0.89 0.72 1zv6A12 VAL 20 H -0.17 0.13 -0.85 -0.55 8.24 6.80 1zv6A12 VAL 20 HA -0.09 0.04 0.18 -0.75 4.13 3.51 1zv6A12 VAL 20 HB -0.14 0.05 -0.18 -0.04 2.12 1.81 1zv6A12 VAL 20 HG13 -0.06 -0.03 -0.03 -0.04 0.97 0.81 1zv6A12 VAL 20 HG23 -0.56 0.03 -0.09 -0.04 0.95 0.29 1zv6A12 VAL 21 H 0.02 0.34 0.20 -0.55 8.24 8.25 1zv6A12 VAL 21 HA -0.00 0.25 0.70 -0.75 4.13 4.33 1zv6A12 VAL 21 HB 0.06 -0.17 0.22 -0.04 2.12 2.19 1zv6A12 VAL 21 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 1zv6A12 VAL 21 HG23 0.06 -0.00 -0.13 -0.04 0.95 0.83 1zv6A12 THR 22 H 0.04 0.11 0.19 -0.55 8.28 8.07 1zv6A12 THR 22 HA 0.01 0.61 1.02 -0.75 4.39 5.27 1zv6A12 THR 22 HB 0.05 -0.05 0.06 -0.04 4.32 4.34 1zv6A12 THR 22 HG23 0.07 0.01 0.04 -0.04 1.22 1.30 1zv6A12 ASN 23 H 0.03 0.10 0.17 -0.55 8.53 8.28 1zv6A12 ASN 23 HA 0.01 0.07 0.39 -0.75 4.76 4.48 1zv6A12 ASN 23 HB2 -0.01 0.00 0.10 -0.04 2.88 2.93 1zv6A12 ASN 23 HB3 0.01 0.04 0.06 -0.04 2.79 2.85 1zv6A12 ASN 23 HD21 0.05 0.03 0.06 -0.04 7.03 7.12 1zv6A12 ASN 23 HD22 0.03 0.02 0.06 -0.04 7.74 7.81 1zv6A12 LYS 24 H -0.04 0.00 -0.57 -0.55 8.42 7.26 1zv6A12 LYS 24 HA -0.03 0.21 0.84 -0.75 4.32 4.58 1zv6A12 LYS 24 HB2 -0.11 -0.10 -0.04 -0.04 1.87 1.58 1zv6A12 LYS 24 HB3 -0.08 0.10 0.13 -0.04 1.79 1.90 1zv6A12 LYS 24 HG2 -0.10 -0.05 0.01 -0.04 1.46 1.28 1zv6A12 LYS 24 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 1zv6A12 LYS 24 HD2 -0.04 -0.03 -0.09 -0.04 1.69 1.49 1zv6A12 LYS 24 HD3 -0.03 0.29 -0.59 -0.04 1.68 1.31 1zv6A12 LYS 24 HE2 -0.03 -0.05 -0.20 -0.04 2.99 2.67 1zv6A12 LYS 24 HE3 -0.13 0.01 -0.13 -0.04 2.99 2.70 1zv6A12 GLY 25 H -0.02 0.57 -0.42 -0.55 8.43 8.01 1zv6A12 GLY 25 HA2 -0.02 -0.01 0.23 -0.51 4.01 3.71 1zv6A12 GLY 25 HA3 -0.03 0.06 0.85 -0.51 4.01 4.38 1zv6A12 ARG 26 H -0.03 -0.21 0.19 -0.55 8.46 7.86 1zv6A12 ARG 26 HA -0.01 0.42 0.79 -0.75 4.34 4.78 1zv6A12 ARG 26 HB2 -0.01 -0.03 0.02 -0.04 1.90 1.84 1zv6A12 ARG 26 HB3 -0.01 0.11 0.02 -0.04 1.80 1.89 1zv6A12 ARG 26 HG2 -0.02 -0.21 0.11 -0.04 1.67 1.52 1zv6A12 ARG 26 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.63 1zv6A12 ARG 26 HD2 -0.01 0.17 -0.44 -0.04 3.22 2.89 1zv6A12 ARG 26 HD3 -0.02 -0.10 0.02 -0.04 3.22 3.08 1zv6A12 THR 27 H -0.03 -0.02 0.26 -0.55 8.28 7.94 1zv6A12 THR 27 HA -0.03 0.16 0.70 -0.75 4.39 4.46 1zv6A12 THR 27 HB -0.02 -0.05 -0.06 -0.04 4.32 4.15 1zv6A12 THR 27 HG23 -0.03 0.02 0.13 -0.04 1.22 1.29 1zv6A12 LYS 28 H -0.04 -0.14 0.20 -0.55 8.42 7.89 1zv6A12 LYS 28 HA -0.05 0.15 0.61 -0.75 4.32 4.28 1zv6A12 LYS 28 HB2 -0.04 -0.01 0.20 -0.04 1.87 1.98 1zv6A12 LYS 28 HB3 -0.05 0.06 0.22 -0.04 1.79 1.98 1zv6A12 LYS 28 HG2 -0.03 0.03 0.08 -0.04 1.46 1.50 1zv6A12 LYS 28 HG3 -0.03 0.06 0.07 -0.04 1.46 1.51 1zv6A12 LYS 28 HD2 -0.03 -0.27 -0.12 -0.04 1.69 1.23 1zv6A12 LYS 28 HD3 -0.03 -0.04 0.09 -0.04 1.68 1.66 1zv6A12 LYS 28 HE2 -0.03 0.08 -0.05 -0.04 2.99 2.95 1zv6A12 LYS 28 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1zv6A12 LEU 29 H -0.07 -0.10 -0.65 -0.55 8.37 7.00 1zv6A12 LEU 29 HA -0.10 0.24 0.38 -0.75 4.35 4.13 1zv6A12 LEU 29 HB2 -0.13 -0.00 -0.17 -0.04 1.64 1.30 1zv6A12 LEU 29 HB3 -0.09 -0.03 -0.10 -0.04 1.64 1.38 1zv6A12 LEU 29 HG -0.06 -0.15 -0.24 -0.04 1.64 1.16 1zv6A12 LEU 29 HD13 -0.05 -0.07 -0.19 -0.04 0.93 0.58 1zv6A12 LEU 29 HD23 -0.06 -0.10 -0.20 -0.04 0.89 0.49 1zv6A12 PRO 30 HA -0.26 0.07 0.29 -0.51 4.44 4.03 1zv6A12 PRO 30 HB2 -1.37 0.03 -0.17 -0.04 2.28 0.74 1zv6A12 PRO 30 HB3 -0.73 -0.00 0.09 -0.04 2.02 1.34 1zv6A12 PRO 30 HG2 -0.33 -0.02 -0.08 -0.04 2.03 1.56 1zv6A12 PRO 30 HG3 -0.24 0.01 0.02 -0.04 2.03 1.77 1zv6A12 PRO 30 HD2 -0.16 0.08 -0.13 -0.04 3.68 3.42 1zv6A12 PRO 30 HD3 -0.13 0.17 -0.01 -0.04 3.65 3.64 1zv6A12 PRO 31 HA -0.10 0.10 0.55 -0.51 4.44 4.48 1zv6A12 PRO 31 HB2 -0.01 0.01 0.07 -0.04 2.28 2.30 1zv6A12 PRO 31 HB3 -0.07 0.04 0.10 -0.04 2.02 2.05 1zv6A12 PRO 31 HG2 -0.01 0.01 0.15 -0.04 2.03 2.14 1zv6A12 PRO 31 HG3 -0.07 0.03 0.10 -0.04 2.03 2.05 1zv6A12 PRO 31 HD2 -0.76 0.07 0.12 -0.04 3.68 3.08 1zv6A12 PRO 31 HD3 -0.25 0.12 0.17 -0.04 3.65 3.65 1zv6A12 GLY 32 H -0.08 0.20 0.21 -0.55 8.43 8.20 1zv6A12 GLY 32 HA2 -0.02 -0.02 0.27 -0.51 4.01 3.74 1zv6A12 GLY 32 HA3 0.06 0.16 0.90 -0.51 4.01 4.62 1zv6A12 VAL 33 H -0.16 0.19 0.06 -0.55 8.24 7.79 1zv6A12 VAL 33 HA -0.86 0.11 0.75 -0.75 4.13 3.37 1zv6A12 VAL 33 HB -0.14 0.02 -0.14 -0.04 2.12 1.81 1zv6A12 VAL 33 HG13 -0.16 0.00 -0.01 -0.04 0.97 0.76 1zv6A12 VAL 33 HG23 -0.16 0.08 -0.61 -0.04 0.95 0.23 1zv6A12 ASP 34 H -0.06 0.24 0.06 -0.55 8.40 8.09 1zv6A12 ASP 34 HA -0.03 0.24 0.79 -0.75 4.63 4.88 1zv6A12 ASP 34 HB2 -0.01 0.11 -0.17 -0.04 2.71 2.60 1zv6A12 ASP 34 HB3 0.04 -0.06 -0.00 -0.04 2.70 2.63 1zv6A12 ARG 35 H -0.01 0.28 0.18 -0.55 8.46 8.37 1zv6A12 ARG 35 HA 0.02 0.08 0.34 -0.75 4.34 4.03 1zv6A12 ARG 35 HB2 -0.03 0.04 0.03 -0.04 1.90 1.91 1zv6A12 ARG 35 HB3 -0.01 0.16 0.16 -0.04 1.80 2.08 1zv6A12 ARG 35 HG2 -0.01 -0.20 0.08 -0.04 1.67 1.49 1zv6A12 ARG 35 HG3 -0.03 0.03 -0.01 -0.04 1.67 1.61 1zv6A12 ARG 35 HD2 -0.02 0.29 0.16 -0.04 3.22 3.60 1zv6A12 ARG 35 HD3 -0.02 -0.08 0.20 -0.04 3.22 3.28 1zv6A12 MET 36 H 0.01 -0.01 -0.59 -0.55 8.47 7.34 1zv6A12 MET 36 HA -0.01 0.08 0.33 -0.75 4.52 4.17 1zv6A12 MET 36 HB2 0.02 -0.07 0.01 -0.04 2.15 2.07 1zv6A12 MET 36 HB3 0.02 0.05 -0.11 -0.04 2.03 1.95 1zv6A12 MET 36 HG2 -0.01 0.01 0.03 -0.04 2.63 2.63 1zv6A12 MET 36 HG3 0.00 -0.01 -0.00 -0.04 2.56 2.51 1zv6A12 MET 36 HE3 -0.01 0.01 0.04 -0.04 2.10 2.09 1zv6A12 ARG 37 H 0.07 0.40 -0.28 -0.55 8.46 8.11 1zv6A12 ARG 37 HA -0.03 0.17 0.62 -0.75 4.34 4.34 1zv6A12 ARG 37 HB2 -0.11 -0.06 0.16 -0.04 1.90 1.84 1zv6A12 ARG 37 HB3 -0.05 0.11 -0.05 -0.04 1.80 1.77 1zv6A12 ARG 37 HG2 0.14 0.01 -0.06 -0.04 1.67 1.72 1zv6A12 ARG 37 HG3 -0.06 0.03 -0.03 -0.04 1.67 1.56 1zv6A12 ARG 37 HD2 -0.01 0.09 -0.28 -0.04 3.22 2.98 1zv6A12 ARG 37 HD3 0.04 -0.06 -0.15 -0.04 3.22 3.01 1zv6A12 LEU 38 H 0.08 0.37 -0.05 -0.55 8.37 8.22 1zv6A12 LEU 38 HA 0.29 0.04 0.43 -0.75 4.35 4.35 1zv6A12 LEU 38 HB2 0.10 0.02 0.07 -0.04 1.64 1.79 1zv6A12 LEU 38 HB3 0.13 0.13 -0.03 -0.04 1.64 1.83 1zv6A12 LEU 38 HG 0.06 -0.09 -0.79 -0.04 1.64 0.78 1zv6A12 LEU 38 HD13 0.03 -0.02 -0.27 -0.04 0.93 0.63 1zv6A12 LEU 38 HD23 0.04 -0.06 -0.07 -0.04 0.89 0.76 1zv6A12 GLU 39 H 0.07 0.15 -0.32 -0.55 8.60 7.95 1zv6A12 GLU 39 HA 0.43 0.12 0.52 -0.75 4.29 4.60 1zv6A12 GLU 39 HB2 0.12 -0.02 0.14 -0.04 2.09 2.29 1zv6A12 GLU 39 HB3 0.26 0.07 0.06 -0.04 1.99 2.34 1zv6A12 GLU 39 HG2 -0.88 0.03 0.00 -0.04 2.34 1.45 1zv6A12 GLU 39 HG3 -0.20 -0.04 -0.05 -0.04 2.34 2.00 1zv6A12 ARG 40 H 0.01 0.38 -0.76 -0.55 8.46 7.54 1zv6A12 ARG 40 HA -0.21 0.17 0.90 -0.75 4.34 4.44 1zv6A12 ARG 40 HB2 -0.18 -0.07 -0.01 -0.04 1.90 1.59 1zv6A12 ARG 40 HB3 -0.38 0.05 0.02 -0.04 1.80 1.45 1zv6A12 ARG 40 HG2 -0.23 0.02 0.07 -0.04 1.67 1.49 1zv6A12 ARG 40 HG3 -0.18 -0.02 0.02 -0.04 1.67 1.45 1zv6A12 ARG 40 HD2 -0.16 -0.03 0.04 -0.04 3.22 3.03 1zv6A12 ARG 40 HD3 -0.24 0.01 0.07 -0.04 3.22 3.01 1zv6A12 HIS 41 H 0.10 0.21 -0.06 -0.55 8.41 8.11 1zv6A12 HIS 41 HA 0.02 0.26 0.83 -0.75 4.63 4.98 1zv6A12 HIS 41 HB2 0.09 0.07 0.17 -0.04 3.26 3.55 1zv6A12 HIS 41 HB3 0.12 -0.02 0.19 -0.04 3.20 3.44 1zv6A12 HIS 41 HD2 0.05 0.27 0.15 -0.04 6.97 7.40 1zv6A12 HIS 41 HE1 0.01 -0.14 -0.06 -0.04 7.75 7.52 1zv6A12 LEU 42 H 0.17 0.04 -0.23 -0.55 8.37 7.80 1zv6A12 LEU 42 HA 0.17 0.17 0.61 -0.75 4.35 4.55 1zv6A12 LEU 42 HB2 0.46 0.04 0.00 -0.04 1.64 2.10 1zv6A12 LEU 42 HB3 0.25 -0.13 -0.09 -0.04 1.64 1.63 1zv6A12 LEU 42 HG 0.24 0.10 -0.05 -0.04 1.64 1.90 1zv6A12 LEU 42 HD13 0.34 0.09 -0.02 -0.04 0.93 1.30 1zv6A12 LEU 42 HD23 0.21 -0.04 -0.10 -0.04 0.89 0.92 1zv6A12 SER 43 H 0.10 0.16 0.11 -0.55 8.46 8.30 1zv6A12 SER 43 HA 0.03 0.20 0.38 -0.75 4.49 4.35 1zv6A12 SER 43 HB2 0.04 0.17 0.04 -0.04 3.95 4.16 1zv6A12 SER 43 HB3 0.05 -0.25 -0.00 -0.04 3.93 3.68 1zv6A12 ALA 44 H 0.02 0.21 0.14 -0.55 8.40 8.22 1zv6A12 ALA 44 HA 0.08 0.11 0.35 -0.75 4.34 4.14 1zv6A12 ALA 44 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 1zv6A12 GLU 45 H 0.05 0.06 -0.23 -0.55 8.60 7.93 1zv6A12 GLU 45 HA 0.04 0.13 0.32 -0.75 4.29 4.03 1zv6A12 GLU 45 HB2 0.02 0.07 -0.11 -0.04 2.09 2.03 1zv6A12 GLU 45 HB3 0.02 0.06 0.03 -0.04 1.99 2.07 1zv6A12 GLU 45 HG2 0.04 -0.26 -0.02 -0.04 2.34 2.06 1zv6A12 GLU 45 HG3 0.03 0.08 -0.02 -0.04 2.34 2.39 1zv6A12 ASP 46 H 0.06 -0.01 -0.25 -0.55 8.40 7.65 1zv6A12 ASP 46 HA -0.03 0.07 0.35 -0.75 4.63 4.27 1zv6A12 ASP 46 HB2 0.11 -0.00 0.10 -0.04 2.71 2.88 1zv6A12 ASP 46 HB3 0.07 0.03 0.01 -0.04 2.70 2.77 1zv6A12 PHE 47 H 0.22 0.94 -0.19 -0.55 8.34 8.76 1zv6A12 PHE 47 HA 0.06 0.01 0.35 -0.75 4.62 4.29 1zv6A12 PHE 47 HB2 0.10 0.14 -0.11 -0.04 3.15 3.23 1zv6A12 PHE 47 HB3 0.10 0.01 0.07 -0.04 3.06 3.19 1zv6A12 PHE 47 HD2 0.23 0.03 -0.01 -0.04 7.28 7.49 1zv6A12 PHE 47 HE2 0.08 0.03 -0.38 -0.04 7.38 7.07 1zv6A12 PHE 47 HZ -0.02 -0.05 -0.04 -0.04 7.32 7.16 1zv6A12 SER 48 H 0.21 0.60 -0.12 -0.55 8.46 8.60 1zv6A12 SER 48 HA 0.07 -0.11 0.44 -0.75 4.49 4.13 1zv6A12 SER 48 HB2 0.14 0.04 0.09 -0.04 3.95 4.17 1zv6A12 SER 48 HB3 0.06 0.06 -0.02 -0.04 3.93 3.99 1zv6A12 ARG 49 H -0.04 0.18 -0.87 -0.55 8.46 7.18 1zv6A12 ARG 49 HA -0.07 0.08 0.67 -0.75 4.34 4.27 1zv6A12 ARG 49 HB2 -0.04 0.01 0.00 -0.04 1.90 1.83 1zv6A12 ARG 49 HB3 -0.11 -0.02 0.26 -0.04 1.80 1.89 1zv6A12 ARG 49 HG2 -0.12 0.04 -0.05 -0.04 1.67 1.50 1zv6A12 ARG 49 HG3 -0.06 -0.07 -0.03 -0.04 1.67 1.48 1zv6A12 ARG 49 HD2 -0.14 -0.08 -0.02 -0.04 3.22 2.93 1zv6A12 ARG 49 HD3 -0.24 0.03 -0.15 -0.04 3.22 2.82 1zv6A12 VAL 50 H -0.31 0.68 0.20 -0.55 8.24 8.25 1zv6A12 VAL 50 HA -0.40 0.13 0.67 -0.75 4.13 3.78 1zv6A12 VAL 50 HB -1.05 -0.02 0.04 -0.04 2.12 1.05 1zv6A12 VAL 50 HG13 -0.65 0.01 0.04 -0.04 0.97 0.33 1zv6A12 VAL 50 HG23 -0.89 0.03 0.00 -0.04 0.95 0.05 1zv6A12 PHE 51 H -0.38 0.60 0.20 -0.55 8.34 8.20 1zv6A12 PHE 51 HA -0.14 0.17 0.78 -0.75 4.62 4.67 1zv6A12 PHE 51 HB2 -0.69 0.08 0.09 -0.04 3.15 2.60 1zv6A12 PHE 51 HB3 -0.24 -0.07 -0.03 -0.04 3.06 2.67 1zv6A12 PHE 51 HD2 -1.26 0.02 -0.02 -0.04 7.28 5.97 1zv6A12 PHE 51 HE2 0.14 0.00 -0.34 -0.04 7.38 7.14 1zv6A12 PHE 51 HZ 0.08 0.01 -0.06 -0.04 7.32 7.31 1zv6A12 ALA 52 H -0.05 0.17 0.02 -0.55 8.40 8.00 1zv6A12 ALA 52 HA 0.01 0.33 0.38 -0.75 4.34 4.30 1zv6A12 ALA 52 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 1zv6A12 MET 53 H 0.04 0.11 -0.23 -0.55 8.47 7.85 1zv6A12 MET 53 HA 0.08 0.17 0.73 -0.75 4.52 4.74 1zv6A12 MET 53 HB2 0.08 -0.06 -0.09 -0.04 2.15 2.04 1zv6A12 MET 53 HB3 0.01 0.09 -0.08 -0.04 2.03 2.02 1zv6A12 MET 53 HG2 -0.02 0.24 -0.35 -0.04 2.63 2.47 1zv6A12 MET 53 HG3 0.01 -0.12 -0.28 -0.04 2.56 2.12 1zv6A12 MET 53 HE3 0.26 -0.03 -0.21 -0.04 2.10 2.08 1zv6A12 SER 54 H 0.12 0.15 0.11 -0.55 8.46 8.30 1zv6A12 SER 54 HA 0.21 0.21 0.50 -0.75 4.49 4.66 1zv6A12 SER 54 HB2 0.08 -0.03 0.18 -0.04 3.95 4.14 1zv6A12 SER 54 HB3 0.06 -0.05 0.07 -0.04 3.93 3.96 1zv6A12 PRO 55 HA -0.81 0.14 0.35 -0.51 4.44 3.60 1zv6A12 PRO 55 HB2 -0.31 0.06 -0.01 -0.04 2.28 1.97 1zv6A12 PRO 55 HB3 -0.88 0.14 0.14 -0.04 2.02 1.38 1zv6A12 PRO 55 HG2 -0.13 0.00 0.09 -0.04 2.03 1.95 1zv6A12 PRO 55 HG3 -0.24 0.08 0.08 -0.04 2.03 1.91 1zv6A12 PRO 55 HD2 0.04 0.05 0.26 -0.04 3.68 3.99 1zv6A12 PRO 55 HD3 0.08 0.22 0.21 -0.04 3.65 4.12 1zv6A12 GLU 56 H -0.01 0.00 -0.57 -0.55 8.60 7.48 1zv6A12 GLU 56 HA -0.02 0.15 0.50 -0.75 4.29 4.17 1zv6A12 GLU 56 HB2 -0.01 0.06 0.01 -0.04 2.09 2.11 1zv6A12 GLU 56 HB3 -0.02 0.01 0.02 -0.04 1.99 1.95 1zv6A12 GLU 56 HG2 0.03 -0.23 -0.02 -0.04 2.34 2.07 1zv6A12 GLU 56 HG3 0.01 0.07 -0.21 -0.04 2.34 2.17 1zv6A12 GLU 57 H 0.08 0.05 -0.21 -0.55 8.60 7.98 1zv6A12 GLU 57 HA 0.01 0.07 0.30 -0.75 4.29 3.92 1zv6A12 GLU 57 HB2 0.11 0.07 0.20 -0.04 2.09 2.43 1zv6A12 GLU 57 HB3 0.01 0.03 -0.08 -0.04 1.99 1.92 1zv6A12 GLU 57 HG2 0.01 0.07 0.03 -0.04 2.34 2.40 1zv6A12 GLU 57 HG3 0.04 -0.06 0.08 -0.04 2.34 2.36 1zv6A12 PHE 58 H 0.24 0.38 -0.26 -0.55 8.34 8.15 1zv6A12 PHE 58 HA -0.11 -0.03 0.27 -0.75 4.62 4.00 1zv6A12 PHE 58 HB2 0.11 0.06 0.03 -0.04 3.15 3.32 1zv6A12 PHE 58 HB3 -0.04 0.04 0.03 -0.04 3.06 3.05 1zv6A12 PHE 58 HD2 -0.26 0.01 -0.12 -0.04 7.28 6.87 1zv6A12 PHE 58 HE2 -0.97 -0.02 -0.03 -0.04 7.38 6.33 1zv6A12 PHE 58 HZ -0.20 0.07 0.14 -0.04 7.32 7.29 1zv6A12 GLY 59 H 0.14 0.26 -0.19 -0.55 8.43 8.09 1zv6A12 GLY 59 HA2 0.06 -0.00 0.33 -0.51 4.01 3.89 1zv6A12 GLY 59 HA3 0.03 0.03 0.29 -0.51 4.01 3.85 1zv6A12 LYS 60 H 0.00 0.37 -0.69 -0.55 8.42 7.55 1zv6A12 LYS 60 HA -0.03 0.10 0.84 -0.75 4.32 4.48 1zv6A12 LYS 60 HB2 -0.02 0.02 0.10 -0.04 1.87 1.93 1zv6A12 LYS 60 HB3 -0.02 -0.09 0.17 -0.04 1.79 1.81 1zv6A12 LYS 60 HG2 -0.01 -0.00 -0.09 -0.04 1.46 1.32 1zv6A12 LYS 60 HG3 -0.00 0.19 -0.06 -0.04 1.46 1.55 1zv6A12 LYS 60 HD2 -0.00 -0.07 -0.09 -0.04 1.69 1.49 1zv6A12 LYS 60 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.59 1zv6A12 LYS 60 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1zv6A12 LYS 60 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1zv6A12 LEU 61 H -0.11 0.65 -0.10 -0.55 8.37 8.26 1zv6A12 LEU 61 HA -0.20 0.06 0.56 -0.75 4.35 4.02 1zv6A12 LEU 61 HB2 -0.41 0.18 0.20 -0.04 1.64 1.57 1zv6A12 LEU 61 HB3 -0.51 -0.32 0.20 -0.04 1.64 0.97 1zv6A12 LEU 61 HG -0.20 0.17 -0.61 -0.04 1.64 0.96 1zv6A12 LEU 61 HD13 -0.48 -0.04 -0.16 -0.04 0.93 0.20 1zv6A12 LEU 61 HD23 -0.14 -0.02 -0.18 -0.04 0.89 0.52 1zv6A12 ALA 62 H -0.71 0.01 0.22 -0.55 8.40 7.37 1zv6A12 ALA 62 HA -0.32 0.38 0.92 -0.75 4.34 4.56 1zv6A12 ALA 62 HB3 -1.23 -0.02 0.09 -0.04 1.41 0.21 1zv6A12 LEU 63 H -0.23 0.26 0.18 -0.55 8.37 8.03 1zv6A12 LEU 63 HA -0.11 0.16 0.44 -0.75 4.35 4.09 1zv6A12 LEU 63 HB2 -0.01 0.06 0.15 -0.04 1.64 1.80 1zv6A12 LEU 63 HB3 0.07 0.00 0.06 -0.04 1.64 1.73 1zv6A12 LEU 63 HG 0.04 0.00 0.12 -0.04 1.64 1.76 1zv6A12 LEU 63 HD13 0.03 0.02 0.02 -0.04 0.93 0.97 1zv6A12 LEU 63 HD23 0.09 0.01 -0.07 -0.04 0.89 0.87 1zv6A12 TRP 64 H -0.65 0.02 -0.18 -0.55 7.97 6.62 1zv6A12 TRP 64 HA -0.01 0.21 0.67 -0.75 4.62 4.73 1zv6A12 TRP 64 HB2 -0.03 0.08 0.02 -0.04 3.23 3.26 1zv6A12 TRP 64 HB3 -0.01 0.06 0.05 -0.04 3.23 3.28 1zv6A12 TRP 64 HD1 -0.01 0.03 0.06 -0.04 7.22 7.26 1zv6A12 TRP 64 HE1 -0.02 0.08 0.04 -0.04 10.20 10.26 1zv6A12 TRP 64 HE3 -0.05 0.02 -0.63 -0.04 7.59 6.89 1zv6A12 TRP 64 HZ2 -0.03 0.07 -0.00 -0.04 7.44 7.44 1zv6A12 TRP 64 HZ3 -0.05 0.06 -0.05 -0.04 7.13 7.04 1zv6A12 TRP 64 HH2 -0.04 0.06 -0.01 -0.04 7.19 7.16 1zv6A12 LYS 65 H -1.71 -0.09 -0.23 -0.55 8.42 5.84 1zv6A12 LYS 65 HA -0.17 0.16 0.48 -0.75 4.32 4.03 1zv6A12 LYS 65 HB2 -2.44 -0.05 0.16 -0.04 1.87 -0.50 1zv6A12 LYS 65 HB3 -0.84 -0.02 0.14 -0.04 1.79 1.03 1zv6A12 LYS 65 HG2 -0.11 0.04 0.04 -0.04 1.46 1.39 1zv6A12 LYS 65 HG3 -0.45 0.04 0.02 -0.04 1.46 1.03 1zv6A12 LYS 65 HD2 -0.38 -0.02 -0.02 -0.04 1.69 1.22 1zv6A12 LYS 65 HD3 -0.35 0.02 -0.12 -0.04 1.68 1.18 1zv6A12 LYS 65 HE2 -0.10 0.02 -0.06 -0.04 2.99 2.80 1zv6A12 LYS 65 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.92 1zv6A12 ARG 66 H -0.58 0.80 0.12 -0.55 8.46 8.25 1zv6A12 ARG 66 HA -1.18 0.01 0.33 -0.75 4.34 2.75 1zv6A12 ARG 66 HB2 -0.12 -0.00 0.07 -0.04 1.90 1.81 1zv6A12 ARG 66 HB3 0.22 0.00 -0.03 -0.04 1.80 1.95 1zv6A12 ARG 66 HG2 -0.40 -0.02 0.01 -0.04 1.67 1.22 1zv6A12 ARG 66 HG3 -0.38 0.03 0.07 -0.04 1.67 1.35 1zv6A12 ARG 66 HD2 0.07 -0.04 -0.12 -0.04 3.22 3.09 1zv6A12 ARG 66 HD3 0.06 0.10 -0.19 -0.04 3.22 3.14 1zv6A12 ASN 67 H -0.09 0.15 -0.65 -0.55 8.53 7.39 1zv6A12 ASN 67 HA 0.23 0.05 0.34 -0.75 4.76 4.63 1zv6A12 ASN 67 HB2 0.06 0.11 0.18 -0.04 2.88 3.19 1zv6A12 ASN 67 HB3 0.02 -0.02 -0.00 -0.04 2.79 2.75 1zv6A12 ASN 67 HD21 0.08 0.19 0.17 -0.04 7.03 7.43 1zv6A12 ASN 67 HD22 0.16 -0.07 0.05 -0.04 7.74 7.83 1zv6A12 GLU 68 H 0.03 0.52 -0.06 -0.55 8.60 8.55 1zv6A12 GLU 68 HA -0.00 -0.02 0.31 -0.75 4.29 3.83 1zv6A12 GLU 68 HB2 0.11 0.04 0.17 -0.04 2.09 2.37 1zv6A12 GLU 68 HB3 0.06 0.08 0.15 -0.04 1.99 2.24 1zv6A12 GLU 68 HG2 0.08 -0.01 -0.02 -0.04 2.34 2.35 1zv6A12 GLU 68 HG3 0.05 0.01 -0.15 -0.04 2.34 2.20 1zv6A12 LEU 69 H -0.06 0.50 -0.52 -0.55 8.37 7.74 1zv6A12 LEU 69 HA 0.18 0.10 0.47 -0.75 4.35 4.34 1zv6A12 LEU 69 HB2 -0.19 0.07 0.17 -0.04 1.64 1.66 1zv6A12 LEU 69 HB3 0.08 -0.03 0.04 -0.04 1.64 1.68 1zv6A12 LEU 69 HG -0.24 0.20 0.04 -0.04 1.64 1.60 1zv6A12 LEU 69 HD13 -1.28 -0.06 -0.28 -0.04 0.93 -0.73 1zv6A12 LEU 69 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.68 1zv6A12 LYS 70 H 0.33 0.59 0.10 -0.55 8.42 8.89 1zv6A12 LYS 70 HA 0.57 -0.01 0.26 -0.75 4.32 4.39 1zv6A12 LYS 70 HB2 0.40 0.12 0.18 -0.04 1.87 2.52 1zv6A12 LYS 70 HB3 0.37 -0.04 0.05 -0.04 1.79 2.13 1zv6A12 LYS 70 HG2 0.27 0.15 0.17 -0.04 1.46 2.00 1zv6A12 LYS 70 HG3 0.28 -0.10 0.08 -0.04 1.46 1.68 1zv6A12 LYS 70 HD2 -0.09 -0.08 0.02 -0.04 1.69 1.50 1zv6A12 LYS 70 HD3 0.22 -0.01 0.03 -0.04 1.68 1.88 1zv6A12 LYS 70 HE2 0.09 0.14 0.10 -0.04 2.99 3.29 1zv6A12 LYS 70 HE3 0.01 -0.24 0.04 -0.04 2.99 2.75 1zv6A12 LYS 71 H 0.18 0.53 -0.75 -0.55 8.42 7.83 1zv6A12 LYS 71 HA 0.09 -0.05 0.49 -0.75 4.32 4.09 1zv6A12 LYS 71 HB2 -0.05 0.02 -0.03 -0.04 1.87 1.76 1zv6A12 LYS 71 HB3 -0.18 -0.05 -0.05 -0.04 1.79 1.47 1zv6A12 LYS 71 HG2 -0.44 -0.06 -0.18 -0.04 1.46 0.74 1zv6A12 LYS 71 HG3 -0.28 -0.15 -0.53 -0.04 1.46 0.45 1zv6A12 LYS 71 HD2 -2.44 -0.02 -0.07 -0.04 1.69 -0.87 1zv6A12 LYS 71 HD3 -0.59 -0.00 -0.07 -0.04 1.68 0.97 1zv6A12 LYS 71 HE2 -0.52 -0.03 0.02 -0.04 2.99 2.42 1zv6A12 LYS 71 HE3 -1.00 -0.02 -0.01 -0.04 2.99 1.91 1zv6A12 LYS 72 H 0.13 0.52 -0.04 -0.55 8.42 8.47 1zv6A12 LYS 72 HA 0.04 0.08 0.81 -0.75 4.32 4.50 1zv6A12 LYS 72 HB2 0.04 -0.07 0.12 -0.04 1.87 1.91 1zv6A12 LYS 72 HB3 0.08 0.10 0.22 -0.04 1.79 2.15 1zv6A12 LYS 72 HG2 0.02 -0.06 0.16 -0.04 1.46 1.53 1zv6A12 LYS 72 HG3 0.02 -0.07 0.05 -0.04 1.46 1.42 1zv6A12 LYS 72 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1zv6A12 LYS 72 HD3 0.02 0.11 -0.16 -0.04 1.68 1.61 1zv6A12 LYS 72 HE2 -0.08 0.19 0.01 -0.04 2.99 3.07 1zv6A12 LYS 72 HE3 -0.03 -0.09 0.02 -0.04 2.99 2.85 1zv6A12 ALA 73 H 0.18 0.67 0.03 -0.55 8.40 8.73 1zv6A12 ALA 73 HA -0.08 0.17 0.51 -0.75 4.34 4.18 1zv6A12 ALA 73 HB3 -0.13 0.01 -0.04 -0.04 1.41 1.21 1zv6A12 GLU 74 H 0.13 0.19 -0.90 -0.55 8.60 7.47 1zv6A12 GLU 74 HA 0.11 0.05 0.22 -0.75 4.29 3.92 1zv6A12 GLU 74 HB2 0.19 0.28 0.12 -0.04 2.09 2.64 1zv6A12 GLU 74 HB3 0.06 -0.20 0.18 -0.04 1.99 1.99 1zv6A12 GLU 74 HG2 0.10 0.07 -0.13 -0.04 2.34 2.34 1zv6A12 GLU 74 HG3 0.20 0.10 -0.38 -0.04 2.34 2.22 1zv6A12 LEU 75 H 0.22 0.21 -0.58 -0.55 8.37 7.67 1zv6A12 LEU 75 HA 0.13 -0.08 0.89 -0.75 4.35 4.53 1zv6A12 LEU 75 HB2 0.20 -0.03 0.11 -0.04 1.64 1.87 1zv6A12 LEU 75 HB3 0.11 0.04 -0.03 -0.04 1.64 1.72 1zv6A12 LEU 75 HG 0.23 0.18 -0.47 -0.04 1.64 1.54 1zv6A12 LEU 75 HD13 0.28 -0.04 -0.10 -0.04 0.93 1.03 1zv6A12 LEU 75 HD23 0.18 0.02 -0.28 -0.04 0.89 0.77 1zv6A12 PHE 76 H 0.27 0.00 -0.12 -0.55 8.34 7.94 1zv6A12 PHE 76 HA 0.11 0.21 0.69 -0.75 4.62 4.88 1zv6A12 PHE 76 HB2 0.12 -0.04 -0.62 -0.04 3.15 2.57 1zv6A12 PHE 76 HB3 0.09 0.05 -0.25 -0.04 3.06 2.91 1zv6A12 PHE 76 HD2 0.07 -0.00 -0.02 -0.04 7.28 7.28 1zv6A12 PHE 76 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.36 1zv6A12 PHE 76 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.30