============================================================================= 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 0.840 100.270 3.014 0.800 -99.200 -91.000 TYR 8 0.840 110.946 -1.748 7.202 -99.200 -91.000 HIS 33 0.900 105.976 1.822 -3.766 -99.200 -91.000 PHE 39 1.000 115.184 5.300 1.236 -99.200 -91.000 PHE 43 1.000 116.566 1.369 2.597 -99.200 -91.000 PHE 50 1.000 118.644 1.876 -1.781 -99.200 -91.000 TRP 56 1.040 129.347 -1.077 -3.590 -99.200 -91.000 TRP6 56 1.020 129.116 0.154 -1.616 -99.200 -91.000 PHE 68 1.000 119.143 -8.626 -2.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zv6A16 PRO 9 HA -0.01 -0.02 0.18 -0.51 4.44 4.08 1zv6A16 PRO 9 HB2 -0.01 0.00 -0.05 -0.04 2.28 2.18 1zv6A16 PRO 9 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 1zv6A16 PRO 9 HG2 -0.02 -0.07 0.07 -0.04 2.03 1.96 1zv6A16 PRO 9 HG3 -0.01 0.00 0.03 -0.04 2.03 2.01 1zv6A16 PRO 9 HD2 -0.02 -0.01 0.02 -0.04 3.68 3.63 1zv6A16 PRO 9 HD3 -0.01 0.00 0.02 -0.04 3.65 3.62 1zv6A16 GLY 10 H -0.02 0.08 0.04 -0.55 8.43 7.98 1zv6A16 GLY 10 HA2 -0.02 0.07 0.37 -0.51 4.01 3.92 1zv6A16 GLY 10 HA3 -0.03 -0.04 0.42 -0.51 4.01 3.85 1zv6A16 LEU 11 H -0.03 0.10 0.12 -0.55 8.37 8.01 1zv6A16 LEU 11 HA 0.02 0.22 0.92 -0.75 4.35 4.75 1zv6A16 LEU 11 HB2 0.12 0.12 0.12 -0.04 1.64 1.96 1zv6A16 LEU 11 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.60 1zv6A16 LEU 11 HG -0.06 -0.16 0.08 -0.04 1.64 1.46 1zv6A16 LEU 11 HD13 -0.08 0.09 -0.11 -0.04 0.93 0.79 1zv6A16 LEU 11 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.66 1zv6A16 GLN 12 H 0.04 0.14 0.16 -0.55 8.47 8.26 1zv6A16 GLN 12 HA -0.15 0.02 0.53 -0.75 4.36 4.00 1zv6A16 GLN 12 HB2 -0.74 0.06 -0.08 -0.04 2.15 1.35 1zv6A16 GLN 12 HB3 -0.10 -0.04 0.08 -0.04 2.02 1.93 1zv6A16 GLN 12 HG2 0.23 0.20 0.13 -0.04 2.40 2.92 1zv6A16 GLN 12 HG3 0.06 -0.09 0.14 -0.04 2.39 2.47 1zv6A16 GLN 12 HE21 0.11 -0.10 0.16 -0.04 6.97 7.10 1zv6A16 GLN 12 HE22 0.16 0.31 0.24 -0.04 7.69 8.36 1zv6A16 ILE 13 H -0.38 0.11 0.16 -0.55 8.25 7.59 1zv6A16 ILE 13 HA -0.15 0.44 1.01 -0.75 4.18 4.72 1zv6A16 ILE 13 HB -0.11 -0.09 0.10 -0.04 1.89 1.75 1zv6A16 ILE 13 HG12 -0.11 -0.03 -0.10 -0.04 1.49 1.22 1zv6A16 ILE 13 HG13 -0.06 -0.12 -0.05 -0.04 1.21 0.94 1zv6A16 ILE 13 HG23 -0.01 0.05 -0.15 -0.04 0.93 0.78 1zv6A16 ILE 13 HD13 -0.05 0.07 -0.35 -0.04 0.88 0.51 1zv6A16 TYR 14 H -0.01 0.45 0.20 -0.55 8.29 8.38 1zv6A16 TYR 14 HA 0.02 0.14 0.91 -0.75 4.56 4.88 1zv6A16 TYR 14 HB2 -0.01 0.07 -0.06 -0.04 3.06 3.02 1zv6A16 TYR 14 HB3 -0.00 -0.03 0.10 -0.04 2.98 3.00 1zv6A16 TYR 14 HD2 -0.04 0.02 -0.15 -0.04 7.15 6.94 1zv6A16 TYR 14 HE2 -0.05 0.02 -0.19 -0.04 6.85 6.59 1zv6A16 PRO 15 HA 0.11 -0.00 0.35 -0.51 4.44 4.39 1zv6A16 PRO 15 HB2 0.06 -0.04 -0.05 -0.04 2.28 2.22 1zv6A16 PRO 15 HB3 0.08 -0.01 0.14 -0.04 2.02 2.19 1zv6A16 PRO 15 HG2 0.06 0.09 0.07 -0.04 2.03 2.21 1zv6A16 PRO 15 HG3 0.08 0.04 0.11 -0.04 2.03 2.21 1zv6A16 PRO 15 HD2 0.16 0.15 0.17 -0.04 3.68 4.11 1zv6A16 PRO 15 HD3 0.16 0.16 0.22 -0.04 3.65 4.15 1zv6A16 TYR 16 H 0.19 0.09 0.18 -0.55 8.29 8.20 1zv6A16 TYR 16 HA 0.05 0.24 0.60 -0.75 4.56 4.69 1zv6A16 TYR 16 HB2 0.00 0.01 0.08 -0.04 3.06 3.12 1zv6A16 TYR 16 HB3 -0.00 -0.06 0.21 -0.04 2.98 3.09 1zv6A16 TYR 16 HD2 -0.04 -0.10 -0.02 -0.04 7.15 6.95 1zv6A16 TYR 16 HE2 -0.08 0.06 -0.03 -0.04 6.85 6.76 1zv6A16 GLU 17 H 0.19 0.08 0.09 -0.55 8.60 8.42 1zv6A16 GLU 17 HA -0.47 0.09 0.31 -0.75 4.29 3.47 1zv6A16 GLU 17 HB2 -0.03 0.11 0.04 -0.04 2.09 2.17 1zv6A16 GLU 17 HB3 0.09 0.01 0.12 -0.04 1.99 2.16 1zv6A16 GLU 17 HG2 0.02 -0.19 -0.05 -0.04 2.34 2.08 1zv6A16 GLU 17 HG3 0.01 0.09 -0.08 -0.04 2.34 2.32 1zv6A16 MET 18 H -0.05 -0.13 -1.04 -0.55 8.47 6.70 1zv6A16 MET 18 HA -0.07 0.18 0.46 -0.75 4.52 4.33 1zv6A16 MET 18 HB2 0.00 -0.16 -0.14 -0.04 2.15 1.81 1zv6A16 MET 18 HB3 -0.04 0.07 -0.15 -0.04 2.03 1.87 1zv6A16 MET 18 HG2 -0.08 0.08 0.01 -0.04 2.63 2.60 1zv6A16 MET 18 HG3 -0.04 0.00 -0.05 -0.04 2.56 2.43 1zv6A16 MET 18 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.02 1zv6A16 LEU 19 H -0.10 0.50 -0.15 -0.55 8.37 8.07 1zv6A16 LEU 19 HA -0.04 0.13 0.69 -0.75 4.35 4.38 1zv6A16 LEU 19 HB2 0.04 -0.02 0.02 -0.04 1.64 1.64 1zv6A16 LEU 19 HB3 0.07 -0.10 0.10 -0.04 1.64 1.67 1zv6A16 LEU 19 HG 0.07 0.16 0.19 -0.04 1.64 2.01 1zv6A16 LEU 19 HD13 0.20 -0.01 -0.15 -0.04 0.93 0.92 1zv6A16 LEU 19 HD23 0.09 -0.04 -0.32 -0.04 0.89 0.58 1zv6A16 VAL 20 H -0.21 0.14 -0.58 -0.55 8.24 7.04 1zv6A16 VAL 20 HA -0.17 -0.04 0.22 -0.75 4.13 3.39 1zv6A16 VAL 20 HB -0.15 0.15 -0.23 -0.04 2.12 1.85 1zv6A16 VAL 20 HG13 -0.07 -0.07 -0.04 -0.04 0.97 0.74 1zv6A16 VAL 20 HG23 -0.64 -0.01 -0.07 -0.04 0.95 0.19 1zv6A16 VAL 21 H -0.01 0.13 0.22 -0.55 8.24 8.03 1zv6A16 VAL 21 HA -0.01 0.19 0.77 -0.75 4.13 4.32 1zv6A16 VAL 21 HB 0.03 -0.17 0.22 -0.04 2.12 2.17 1zv6A16 VAL 21 HG13 -0.04 -0.03 -0.14 -0.04 0.97 0.72 1zv6A16 VAL 21 HG23 0.04 0.02 -0.19 -0.04 0.95 0.78 1zv6A16 THR 22 H 0.02 0.09 0.13 -0.55 8.28 7.97 1zv6A16 THR 22 HA -0.01 0.22 0.81 -0.75 4.39 4.66 1zv6A16 THR 22 HB 0.03 -0.10 0.21 -0.04 4.32 4.41 1zv6A16 THR 22 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 1zv6A16 ASN 23 H 0.02 0.11 0.15 -0.55 8.53 8.26 1zv6A16 ASN 23 HA 0.01 0.04 0.36 -0.75 4.76 4.42 1zv6A16 ASN 23 HB2 0.02 0.05 0.02 -0.04 2.88 2.93 1zv6A16 ASN 23 HB3 0.03 -0.00 0.16 -0.04 2.79 2.94 1zv6A16 ASN 23 HD21 0.05 -0.13 0.21 -0.04 7.03 7.12 1zv6A16 ASN 23 HD22 0.05 0.56 0.35 -0.04 7.74 8.66 1zv6A16 LYS 24 H -0.03 0.04 -0.39 -0.55 8.42 7.49 1zv6A16 LYS 24 HA -0.03 0.16 0.84 -0.75 4.32 4.54 1zv6A16 LYS 24 HB2 -0.10 -0.10 0.05 -0.04 1.87 1.69 1zv6A16 LYS 24 HB3 -0.11 0.33 0.25 -0.04 1.79 2.23 1zv6A16 LYS 24 HG2 -0.03 -0.08 0.07 -0.04 1.46 1.38 1zv6A16 LYS 24 HG3 -0.01 0.05 0.02 -0.04 1.46 1.48 1zv6A16 LYS 24 HD2 0.01 0.00 -0.04 -0.04 1.69 1.63 1zv6A16 LYS 24 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.64 1zv6A16 LYS 24 HE2 0.01 0.03 -0.62 -0.04 2.99 2.36 1zv6A16 LYS 24 HE3 0.04 -0.02 -0.10 -0.04 2.99 2.86 1zv6A16 GLY 25 H -0.03 0.60 -0.45 -0.55 8.43 8.01 1zv6A16 GLY 25 HA2 -0.03 -0.13 0.26 -0.51 4.01 3.60 1zv6A16 GLY 25 HA3 -0.04 0.24 0.73 -0.51 4.01 4.43 1zv6A16 ARG 26 H -0.03 -0.08 0.09 -0.55 8.46 7.89 1zv6A16 ARG 26 HA -0.03 0.58 1.09 -0.75 4.34 5.22 1zv6A16 ARG 26 HB2 -0.02 -0.06 0.18 -0.04 1.90 1.95 1zv6A16 ARG 26 HB3 -0.02 0.13 0.14 -0.04 1.80 2.01 1zv6A16 ARG 26 HG2 -0.02 -0.20 0.23 -0.04 1.67 1.64 1zv6A16 ARG 26 HG3 -0.02 0.03 0.11 -0.04 1.67 1.75 1zv6A16 ARG 26 HD2 -0.02 0.13 -0.01 -0.04 3.22 3.28 1zv6A16 ARG 26 HD3 -0.02 -0.02 0.11 -0.04 3.22 3.25 1zv6A16 THR 27 H -0.03 0.13 0.19 -0.55 8.28 8.03 1zv6A16 THR 27 HA -0.03 0.16 0.76 -0.75 4.39 4.53 1zv6A16 THR 27 HB -0.02 -0.05 0.18 -0.04 4.32 4.38 1zv6A16 THR 27 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12 1zv6A16 LYS 28 H -0.04 -0.09 -0.44 -0.55 8.42 7.30 1zv6A16 LYS 28 HA -0.05 0.11 0.52 -0.75 4.32 4.15 1zv6A16 LYS 28 HB2 -0.04 -0.03 0.02 -0.04 1.87 1.78 1zv6A16 LYS 28 HB3 -0.04 0.05 0.12 -0.04 1.79 1.88 1zv6A16 LYS 28 HG2 -0.03 0.02 0.03 -0.04 1.46 1.44 1zv6A16 LYS 28 HG3 -0.03 0.05 0.02 -0.04 1.46 1.46 1zv6A16 LYS 28 HD2 -0.03 -0.05 -0.12 -0.04 1.69 1.45 1zv6A16 LYS 28 HD3 -0.03 -0.25 0.12 -0.04 1.68 1.48 1zv6A16 LYS 28 HE2 -0.02 0.06 0.00 -0.04 2.99 2.99 1zv6A16 LYS 28 HE3 -0.02 -0.04 0.06 -0.04 2.99 2.94 1zv6A16 LEU 29 H -0.06 -0.03 -0.65 -0.55 8.37 7.09 1zv6A16 LEU 29 HA -0.09 0.26 0.42 -0.75 4.35 4.19 1zv6A16 LEU 29 HB2 -0.11 -0.04 -0.14 -0.04 1.64 1.31 1zv6A16 LEU 29 HB3 -0.07 0.01 0.00 -0.04 1.64 1.54 1zv6A16 LEU 29 HG -0.04 -0.21 -0.21 -0.04 1.64 1.13 1zv6A16 LEU 29 HD13 -0.05 -0.05 -0.14 -0.04 0.93 0.66 1zv6A16 LEU 29 HD23 -0.05 -0.08 -0.07 -0.04 0.89 0.65 1zv6A16 PRO 30 HA -0.24 0.06 0.30 -0.51 4.44 4.04 1zv6A16 PRO 30 HB2 -1.18 0.03 -0.15 -0.04 2.28 0.95 1zv6A16 PRO 30 HB3 -0.61 -0.02 0.10 -0.04 2.02 1.45 1zv6A16 PRO 30 HG2 -0.17 -0.02 -0.08 -0.04 2.03 1.71 1zv6A16 PRO 30 HG3 -0.18 -0.00 0.02 -0.04 2.03 1.83 1zv6A16 PRO 30 HD2 -0.12 0.07 -0.12 -0.04 3.68 3.48 1zv6A16 PRO 30 HD3 -0.10 0.25 0.07 -0.04 3.65 3.82 1zv6A16 PRO 31 HA -0.11 0.08 0.52 -0.51 4.44 4.42 1zv6A16 PRO 31 HB2 -0.03 -0.00 0.13 -0.04 2.28 2.33 1zv6A16 PRO 31 HB3 -0.07 0.02 0.09 -0.04 2.02 2.02 1zv6A16 PRO 31 HG2 -0.12 0.01 0.09 -0.04 2.03 1.97 1zv6A16 PRO 31 HG3 -0.13 0.05 0.07 -0.04 2.03 1.98 1zv6A16 PRO 31 HD2 -0.83 0.08 0.13 -0.04 3.68 3.02 1zv6A16 PRO 31 HD3 -0.36 0.10 0.20 -0.04 3.65 3.55 1zv6A16 GLY 32 H -0.08 0.20 0.21 -0.55 8.43 8.22 1zv6A16 GLY 32 HA2 -0.01 -0.03 0.27 -0.51 4.01 3.73 1zv6A16 GLY 32 HA3 0.08 0.16 0.86 -0.51 4.01 4.60 1zv6A16 VAL 33 H -0.14 0.21 0.05 -0.55 8.24 7.81 1zv6A16 VAL 33 HA -0.77 0.09 0.74 -0.75 4.13 3.44 1zv6A16 VAL 33 HB -0.11 0.06 -0.12 -0.04 2.12 1.91 1zv6A16 VAL 33 HG13 -0.18 0.01 -0.01 -0.04 0.97 0.75 1zv6A16 VAL 33 HG23 -0.12 0.06 -0.61 -0.04 0.95 0.25 1zv6A16 ASP 34 H 0.07 0.24 0.06 -0.55 8.40 8.22 1zv6A16 ASP 34 HA -0.01 0.26 0.78 -0.75 4.63 4.90 1zv6A16 ASP 34 HB2 0.01 0.09 -0.20 -0.04 2.71 2.57 1zv6A16 ASP 34 HB3 0.05 -0.08 -0.02 -0.04 2.70 2.62 1zv6A16 ARG 35 H 0.00 0.22 0.09 -0.55 8.46 8.22 1zv6A16 ARG 35 HA 0.02 0.14 0.30 -0.75 4.34 4.04 1zv6A16 ARG 35 HB2 -0.02 -0.02 -0.03 -0.04 1.90 1.80 1zv6A16 ARG 35 HB3 -0.02 0.03 0.06 -0.04 1.80 1.83 1zv6A16 ARG 35 HG2 -0.01 0.16 -0.01 -0.04 1.67 1.77 1zv6A16 ARG 35 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.57 1zv6A16 ARG 35 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.17 1zv6A16 ARG 35 HD3 -0.02 -0.00 0.04 -0.04 3.22 3.19 1zv6A16 MET 36 H 0.02 -0.03 -0.66 -0.55 8.47 7.25 1zv6A16 MET 36 HA 0.00 0.06 0.33 -0.75 4.52 4.16 1zv6A16 MET 36 HB2 0.03 -0.04 -0.01 -0.04 2.15 2.09 1zv6A16 MET 36 HB3 0.01 0.04 -0.05 -0.04 2.03 1.98 1zv6A16 MET 36 HG2 0.00 0.01 -0.00 -0.04 2.63 2.60 1zv6A16 MET 36 HG3 0.01 -0.03 -0.01 -0.04 2.56 2.48 1zv6A16 MET 36 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 1zv6A16 ARG 37 H 0.06 0.41 -0.26 -0.55 8.46 8.12 1zv6A16 ARG 37 HA -0.03 0.14 0.63 -0.75 4.34 4.32 1zv6A16 ARG 37 HB2 -0.17 -0.07 0.14 -0.04 1.90 1.75 1zv6A16 ARG 37 HB3 -0.07 0.10 -0.00 -0.04 1.80 1.79 1zv6A16 ARG 37 HG2 0.05 -0.01 -0.02 -0.04 1.67 1.65 1zv6A16 ARG 37 HG3 -0.10 0.02 -0.02 -0.04 1.67 1.53 1zv6A16 ARG 37 HD2 -0.03 0.03 -0.12 -0.04 3.22 3.05 1zv6A16 ARG 37 HD3 -0.01 -0.00 -0.55 -0.04 3.22 2.62 1zv6A16 LEU 38 H 0.05 0.33 -0.02 -0.55 8.37 8.18 1zv6A16 LEU 38 HA 0.25 0.10 0.61 -0.75 4.35 4.56 1zv6A16 LEU 38 HB2 0.08 -0.04 0.07 -0.04 1.64 1.70 1zv6A16 LEU 38 HB3 0.09 0.22 0.03 -0.04 1.64 1.93 1zv6A16 LEU 38 HG 0.07 -0.02 -0.57 -0.04 1.64 1.08 1zv6A16 LEU 38 HD13 0.01 -0.01 -0.25 -0.04 0.93 0.64 1zv6A16 LEU 38 HD23 0.05 -0.07 -0.07 -0.04 0.89 0.76 1zv6A16 GLU 39 H 0.04 0.15 -0.09 -0.55 8.60 8.15 1zv6A16 GLU 39 HA 0.37 0.14 0.51 -0.75 4.29 4.56 1zv6A16 GLU 39 HB2 0.04 -0.01 0.13 -0.04 2.09 2.21 1zv6A16 GLU 39 HB3 0.12 0.09 0.09 -0.04 1.99 2.25 1zv6A16 GLU 39 HG2 -0.42 0.02 -0.26 -0.04 2.34 1.64 1zv6A16 GLU 39 HG3 -1.32 -0.01 -0.00 -0.04 2.34 0.97 1zv6A16 ARG 40 H -0.04 0.13 -0.98 -0.55 8.46 7.03 1zv6A16 ARG 40 HA -0.27 0.19 0.88 -0.75 4.34 4.39 1zv6A16 ARG 40 HB2 -0.21 -0.09 -0.09 -0.04 1.90 1.47 1zv6A16 ARG 40 HB3 -0.36 0.08 -0.06 -0.04 1.80 1.42 1zv6A16 ARG 40 HG2 -0.25 0.02 0.09 -0.04 1.67 1.49 1zv6A16 ARG 40 HG3 -0.19 -0.02 -0.03 -0.04 1.67 1.39 1zv6A16 ARG 40 HD2 -0.16 -0.00 -0.01 -0.04 3.22 3.00 1zv6A16 ARG 40 HD3 -0.22 0.02 -0.01 -0.04 3.22 2.97 1zv6A16 HIS 41 H 0.03 0.11 -0.07 -0.55 8.41 7.94 1zv6A16 HIS 41 HA -0.02 0.19 0.66 -0.75 4.63 4.71 1zv6A16 HIS 41 HB2 0.06 0.08 0.20 -0.04 3.26 3.56 1zv6A16 HIS 41 HB3 0.08 -0.04 0.17 -0.04 3.20 3.37 1zv6A16 HIS 41 HD2 0.00 0.16 0.13 -0.04 6.97 7.22 1zv6A16 HIS 41 HE1 0.01 -0.18 -0.01 -0.04 7.75 7.53 1zv6A16 LEU 42 H 0.13 0.02 -0.41 -0.55 8.37 7.56 1zv6A16 LEU 42 HA 0.16 0.19 0.60 -0.75 4.35 4.55 1zv6A16 LEU 42 HB2 0.46 0.03 -0.08 -0.04 1.64 2.01 1zv6A16 LEU 42 HB3 0.29 -0.17 -0.14 -0.04 1.64 1.58 1zv6A16 LEU 42 HG 0.23 0.12 -0.07 -0.04 1.64 1.88 1zv6A16 LEU 42 HD13 0.42 0.06 -0.05 -0.04 0.93 1.32 1zv6A16 LEU 42 HD23 0.30 -0.00 -0.10 -0.04 0.89 1.05 1zv6A16 SER 43 H 0.10 0.15 0.13 -0.55 8.46 8.29 1zv6A16 SER 43 HA 0.02 0.23 0.44 -0.75 4.49 4.42 1zv6A16 SER 43 HB2 0.01 0.18 0.07 -0.04 3.95 4.17 1zv6A16 SER 43 HB3 0.05 -0.05 0.12 -0.04 3.93 4.01 1zv6A16 ALA 44 H 0.02 0.22 0.15 -0.55 8.40 8.25 1zv6A16 ALA 44 HA 0.10 0.11 0.34 -0.75 4.34 4.14 1zv6A16 ALA 44 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1zv6A16 GLU 45 H 0.06 -0.02 -0.54 -0.55 8.60 7.56 1zv6A16 GLU 45 HA 0.05 0.18 0.48 -0.75 4.29 4.25 1zv6A16 GLU 45 HB2 0.03 0.07 -0.06 -0.04 2.09 2.08 1zv6A16 GLU 45 HB3 0.03 0.08 0.01 -0.04 1.99 2.07 1zv6A16 GLU 45 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 1zv6A16 GLU 45 HG3 0.05 -0.22 0.03 -0.04 2.34 2.15 1zv6A16 ASP 46 H 0.08 0.01 -0.05 -0.55 8.40 7.89 1zv6A16 ASP 46 HA 0.02 0.05 0.34 -0.75 4.63 4.29 1zv6A16 ASP 46 HB2 0.15 -0.06 0.11 -0.04 2.71 2.88 1zv6A16 ASP 46 HB3 0.16 0.05 0.03 -0.04 2.70 2.90 1zv6A16 PHE 47 H 0.26 0.86 -0.35 -0.55 8.34 8.55 1zv6A16 PHE 47 HA 0.17 0.04 0.38 -0.75 4.62 4.45 1zv6A16 PHE 47 HB2 0.12 0.12 -0.20 -0.04 3.15 3.14 1zv6A16 PHE 47 HB3 0.11 0.02 -0.05 -0.04 3.06 3.10 1zv6A16 PHE 47 HD2 0.23 0.06 -0.08 -0.04 7.28 7.45 1zv6A16 PHE 47 HE2 -0.05 0.03 -0.27 -0.04 7.38 7.04 1zv6A16 PHE 47 HZ -0.28 -0.07 -0.03 -0.04 7.32 6.91 1zv6A16 SER 48 H 0.21 0.40 -0.26 -0.55 8.46 8.27 1zv6A16 SER 48 HA 0.10 -0.08 0.41 -0.75 4.49 4.17 1zv6A16 SER 48 HB2 0.13 0.10 0.17 -0.04 3.95 4.31 1zv6A16 SER 48 HB3 0.07 0.03 0.13 -0.04 3.93 4.11 1zv6A16 ARG 49 H -0.02 0.26 -0.73 -0.55 8.46 7.42 1zv6A16 ARG 49 HA -0.06 0.13 0.72 -0.75 4.34 4.37 1zv6A16 ARG 49 HB2 -0.13 0.04 0.09 -0.04 1.90 1.86 1zv6A16 ARG 49 HB3 -0.11 -0.04 -0.00 -0.04 1.80 1.61 1zv6A16 ARG 49 HG2 -0.01 0.00 -0.18 -0.04 1.67 1.44 1zv6A16 ARG 49 HG3 -0.01 -0.16 -0.45 -0.04 1.67 1.00 1zv6A16 ARG 49 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.12 1zv6A16 ARG 49 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.08 1zv6A16 VAL 50 H -0.26 0.49 0.13 -0.55 8.24 8.05 1zv6A16 VAL 50 HA -0.40 0.11 0.59 -0.75 4.13 3.68 1zv6A16 VAL 50 HB -0.96 -0.02 0.07 -0.04 2.12 1.17 1zv6A16 VAL 50 HG13 -0.55 0.00 0.07 -0.04 0.97 0.45 1zv6A16 VAL 50 HG23 -0.78 -0.02 0.06 -0.04 0.95 0.17 1zv6A16 PHE 51 H -0.31 0.53 0.10 -0.55 8.34 8.11 1zv6A16 PHE 51 HA -0.12 0.20 0.85 -0.75 4.62 4.80 1zv6A16 PHE 51 HB2 -0.66 0.10 0.07 -0.04 3.15 2.62 1zv6A16 PHE 51 HB3 -0.21 -0.08 -0.02 -0.04 3.06 2.71 1zv6A16 PHE 51 HD2 -1.16 0.02 -0.01 -0.04 7.28 6.08 1zv6A16 PHE 51 HE2 0.12 -0.03 -0.32 -0.04 7.38 7.11 1zv6A16 PHE 51 HZ 0.07 0.01 -0.06 -0.04 7.32 7.30 1zv6A16 ALA 52 H -0.02 0.15 -0.05 -0.55 8.40 7.93 1zv6A16 ALA 52 HA 0.02 0.35 0.39 -0.75 4.34 4.34 1zv6A16 ALA 52 HB3 0.01 0.02 0.01 -0.04 1.41 1.40 1zv6A16 MET 53 H 0.07 0.10 -0.31 -0.55 8.47 7.79 1zv6A16 MET 53 HA 0.09 0.18 0.78 -0.75 4.52 4.81 1zv6A16 MET 53 HB2 0.11 -0.06 -0.09 -0.04 2.15 2.08 1zv6A16 MET 53 HB3 0.04 0.07 -0.05 -0.04 2.03 2.04 1zv6A16 MET 53 HG2 0.03 0.25 -0.32 -0.04 2.63 2.54 1zv6A16 MET 53 HG3 0.05 -0.12 -0.29 -0.04 2.56 2.16 1zv6A16 MET 53 HE3 0.23 -0.03 -0.18 -0.04 2.10 2.08 1zv6A16 SER 54 H 0.12 0.14 0.12 -0.55 8.46 8.30 1zv6A16 SER 54 HA 0.19 0.21 0.50 -0.75 4.49 4.64 1zv6A16 SER 54 HB2 0.08 -0.02 0.18 -0.04 3.95 4.14 1zv6A16 SER 54 HB3 0.05 -0.07 0.07 -0.04 3.93 3.95 1zv6A16 PRO 55 HA -0.95 0.15 0.34 -0.51 4.44 3.47 1zv6A16 PRO 55 HB2 -0.22 0.00 0.01 -0.04 2.28 2.03 1zv6A16 PRO 55 HB3 -0.59 0.15 0.11 -0.04 2.02 1.66 1zv6A16 PRO 55 HG2 -0.14 0.02 0.08 -0.04 2.03 1.95 1zv6A16 PRO 55 HG3 -0.38 0.11 0.05 -0.04 2.03 1.77 1zv6A16 PRO 55 HD2 0.01 0.06 0.22 -0.04 3.68 3.92 1zv6A16 PRO 55 HD3 0.16 0.23 0.25 -0.04 3.65 4.25 1zv6A16 GLU 56 H -0.01 0.01 -0.54 -0.55 8.60 7.52 1zv6A16 GLU 56 HA -0.03 0.15 0.51 -0.75 4.29 4.17 1zv6A16 GLU 56 HB2 -0.01 0.06 0.01 -0.04 2.09 2.11 1zv6A16 GLU 56 HB3 -0.02 0.00 0.02 -0.04 1.99 1.95 1zv6A16 GLU 56 HG2 0.03 -0.23 -0.02 -0.04 2.34 2.07 1zv6A16 GLU 56 HG3 0.01 0.07 -0.19 -0.04 2.34 2.18 1zv6A16 GLU 57 H 0.08 0.04 -0.23 -0.55 8.60 7.94 1zv6A16 GLU 57 HA 0.02 0.07 0.31 -0.75 4.29 3.93 1zv6A16 GLU 57 HB2 0.13 0.13 0.18 -0.04 2.09 2.49 1zv6A16 GLU 57 HB3 0.03 0.04 -0.06 -0.04 1.99 1.96 1zv6A16 GLU 57 HG2 0.04 -0.03 0.06 -0.04 2.34 2.37 1zv6A16 GLU 57 HG3 0.05 -0.09 0.10 -0.04 2.34 2.36 1zv6A16 PHE 58 H 0.27 0.39 -0.27 -0.55 8.34 8.18 1zv6A16 PHE 58 HA -0.10 -0.02 0.28 -0.75 4.62 4.02 1zv6A16 PHE 58 HB2 0.18 0.06 0.03 -0.04 3.15 3.37 1zv6A16 PHE 58 HB3 -0.03 0.05 0.03 -0.04 3.06 3.07 1zv6A16 PHE 58 HD2 -0.31 0.01 -0.13 -0.04 7.28 6.81 1zv6A16 PHE 58 HE2 -0.95 -0.01 -0.02 -0.04 7.38 6.36 1zv6A16 PHE 58 HZ -0.16 0.10 0.14 -0.04 7.32 7.36 1zv6A16 GLY 59 H 0.14 0.26 -0.19 -0.55 8.43 8.09 1zv6A16 GLY 59 HA2 0.06 -0.00 0.33 -0.51 4.01 3.89 1zv6A16 GLY 59 HA3 0.02 0.03 0.29 -0.51 4.01 3.84 1zv6A16 LYS 60 H -0.00 0.32 -0.71 -0.55 8.42 7.47 1zv6A16 LYS 60 HA -0.03 0.09 0.79 -0.75 4.32 4.41 1zv6A16 LYS 60 HB2 -0.01 0.09 0.10 -0.04 1.87 2.01 1zv6A16 LYS 60 HB3 -0.02 -0.09 0.11 -0.04 1.79 1.75 1zv6A16 LYS 60 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.37 1zv6A16 LYS 60 HG3 -0.02 0.03 0.02 -0.04 1.46 1.46 1zv6A16 LYS 60 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.54 1zv6A16 LYS 60 HD3 -0.01 0.25 -0.07 -0.04 1.68 1.82 1zv6A16 LYS 60 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1zv6A16 LYS 60 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.86 1zv6A16 LEU 61 H -0.12 0.61 -0.14 -0.55 8.37 8.17 1zv6A16 LEU 61 HA -0.20 0.05 0.54 -0.75 4.35 3.98 1zv6A16 LEU 61 HB2 -0.44 0.22 0.23 -0.04 1.64 1.61 1zv6A16 LEU 61 HB3 -0.53 -0.35 0.23 -0.04 1.64 0.95 1zv6A16 LEU 61 HG -0.20 0.15 -0.46 -0.04 1.64 1.09 1zv6A16 LEU 61 HD13 -0.48 -0.05 -0.12 -0.04 0.93 0.24 1zv6A16 LEU 61 HD23 -0.13 -0.00 -0.14 -0.04 0.89 0.58 1zv6A16 ALA 62 H -0.74 0.01 0.22 -0.55 8.40 7.34 1zv6A16 ALA 62 HA -0.33 0.38 0.91 -0.75 4.34 4.54 1zv6A16 ALA 62 HB3 -1.22 -0.02 0.09 -0.04 1.41 0.22 1zv6A16 LEU 63 H -0.27 0.25 0.18 -0.55 8.37 7.99 1zv6A16 LEU 63 HA -0.13 0.17 0.45 -0.75 4.35 4.08 1zv6A16 LEU 63 HB2 -0.03 0.06 0.15 -0.04 1.64 1.78 1zv6A16 LEU 63 HB3 0.04 0.00 0.07 -0.04 1.64 1.71 1zv6A16 LEU 63 HG 0.02 0.00 0.11 -0.04 1.64 1.73 1zv6A16 LEU 63 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 1zv6A16 LEU 63 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 1zv6A16 TRP 64 H -0.65 0.04 -0.13 -0.55 7.97 6.69 1zv6A16 TRP 64 HA -0.05 0.20 0.62 -0.75 4.62 4.63 1zv6A16 TRP 64 HB2 -0.05 0.07 0.02 -0.04 3.23 3.24 1zv6A16 TRP 64 HB3 -0.03 0.05 0.06 -0.04 3.23 3.27 1zv6A16 TRP 64 HD1 -0.02 0.04 0.06 -0.04 7.22 7.26 1zv6A16 TRP 64 HE1 -0.03 0.09 0.04 -0.04 10.20 10.26 1zv6A16 TRP 64 HE3 -0.06 0.02 -0.66 -0.04 7.59 6.85 1zv6A16 TRP 64 HZ2 -0.04 0.07 -0.00 -0.04 7.44 7.43 1zv6A16 TRP 64 HZ3 -0.06 0.06 -0.05 -0.04 7.13 7.04 1zv6A16 TRP 64 HH2 -0.05 0.06 -0.01 -0.04 7.19 7.15 1zv6A16 LYS 65 H -1.74 -0.09 -0.27 -0.55 8.42 5.77 1zv6A16 LYS 65 HA -0.16 0.15 0.45 -0.75 4.32 4.01 1zv6A16 LYS 65 HB2 -2.59 -0.03 0.15 -0.04 1.87 -0.64 1zv6A16 LYS 65 HB3 -0.91 -0.07 0.21 -0.04 1.79 0.98 1zv6A16 LYS 65 HG2 -0.39 0.05 -0.07 -0.04 1.46 1.01 1zv6A16 LYS 65 HG3 -0.10 0.04 0.02 -0.04 1.46 1.38 1zv6A16 LYS 65 HD2 -0.37 -0.01 0.02 -0.04 1.69 1.29 1zv6A16 LYS 65 HD3 -0.37 0.00 0.03 -0.04 1.68 1.30 1zv6A16 LYS 65 HE2 -0.07 0.03 -0.04 -0.04 2.99 2.86 1zv6A16 LYS 65 HE3 0.12 0.01 -0.02 -0.04 2.99 3.06 1zv6A16 ARG 66 H -0.61 0.73 0.11 -0.55 8.46 8.13 1zv6A16 ARG 66 HA -1.14 0.01 0.33 -0.75 4.34 2.78 1zv6A16 ARG 66 HB2 -0.14 0.00 0.09 -0.04 1.90 1.81 1zv6A16 ARG 66 HB3 0.19 0.00 -0.02 -0.04 1.80 1.93 1zv6A16 ARG 66 HG2 -0.54 -0.04 0.00 -0.04 1.67 1.05 1zv6A16 ARG 66 HG3 -0.42 0.09 0.08 -0.04 1.67 1.39 1zv6A16 ARG 66 HD2 0.09 -0.04 -0.10 -0.04 3.22 3.13 1zv6A16 ARG 66 HD3 0.03 0.10 -0.18 -0.04 3.22 3.13 1zv6A16 ASN 67 H -0.14 0.16 -0.70 -0.55 8.53 7.31 1zv6A16 ASN 67 HA 0.07 0.06 0.36 -0.75 4.76 4.49 1zv6A16 ASN 67 HB2 -0.03 0.12 0.19 -0.04 2.88 3.12 1zv6A16 ASN 67 HB3 -0.20 -0.02 0.02 -0.04 2.79 2.55 1zv6A16 ASN 67 HD21 0.04 0.26 0.17 -0.04 7.03 7.46 1zv6A16 ASN 67 HD22 0.16 -0.07 0.04 -0.04 7.74 7.82 1zv6A16 GLU 68 H -0.03 0.54 -0.00 -0.55 8.60 8.56 1zv6A16 GLU 68 HA -0.05 -0.02 0.33 -0.75 4.29 3.79 1zv6A16 GLU 68 HB2 0.07 0.10 0.22 -0.04 2.09 2.44 1zv6A16 GLU 68 HB3 0.05 -0.02 0.01 -0.04 1.99 1.99 1zv6A16 GLU 68 HG2 0.02 -0.06 0.08 -0.04 2.34 2.34 1zv6A16 GLU 68 HG3 0.14 0.18 0.15 -0.04 2.34 2.77 1zv6A16 LEU 69 H -0.05 0.63 -0.47 -0.55 8.37 7.93 1zv6A16 LEU 69 HA 0.18 0.08 0.46 -0.75 4.35 4.31 1zv6A16 LEU 69 HB2 -0.05 0.08 0.16 -0.04 1.64 1.79 1zv6A16 LEU 69 HB3 0.29 -0.01 0.03 -0.04 1.64 1.90 1zv6A16 LEU 69 HG -0.20 0.23 -0.02 -0.04 1.64 1.61 1zv6A16 LEU 69 HD13 -1.16 -0.07 -0.29 -0.04 0.93 -0.64 1zv6A16 LEU 69 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.77 1zv6A16 LYS 70 H 0.34 0.66 0.11 -0.55 8.42 8.98 1zv6A16 LYS 70 HA 0.54 -0.02 0.26 -0.75 4.32 4.34 1zv6A16 LYS 70 HB2 0.41 0.14 0.20 -0.04 1.87 2.57 1zv6A16 LYS 70 HB3 0.43 -0.05 0.01 -0.04 1.79 2.14 1zv6A16 LYS 70 HG2 0.25 0.17 0.19 -0.04 1.46 2.02 1zv6A16 LYS 70 HG3 0.38 -0.13 0.09 -0.04 1.46 1.76 1zv6A16 LYS 70 HD2 0.04 -0.10 0.03 -0.04 1.69 1.62 1zv6A16 LYS 70 HD3 0.45 0.12 -0.01 -0.04 1.68 2.19 1zv6A16 LYS 70 HE2 0.25 0.03 0.06 -0.04 2.99 3.30 1zv6A16 LYS 70 HE3 0.09 -0.05 0.05 -0.04 2.99 3.04 1zv6A16 LYS 71 H 0.12 0.54 -0.78 -0.55 8.42 7.75 1zv6A16 LYS 71 HA 0.17 -0.06 0.49 -0.75 4.32 4.16 1zv6A16 LYS 71 HB2 -0.10 0.03 0.01 -0.04 1.87 1.77 1zv6A16 LYS 71 HB3 -0.10 -0.06 -0.03 -0.04 1.79 1.56 1zv6A16 LYS 71 HG2 -0.93 -0.08 -0.07 -0.04 1.46 0.34 1zv6A16 LYS 71 HG3 -0.83 0.12 -0.18 -0.04 1.46 0.52 1zv6A16 LYS 71 HD2 -0.38 -0.13 -0.56 -0.04 1.69 0.58 1zv6A16 LYS 71 HD3 -0.33 0.00 -0.12 -0.04 1.68 1.19 1zv6A16 LYS 71 HE2 -2.06 0.02 -0.07 -0.04 2.99 0.84 1zv6A16 LYS 71 HE3 -0.43 -0.02 -0.05 -0.04 2.99 2.45 1zv6A16 LYS 72 H 0.11 0.55 0.04 -0.55 8.42 8.57 1zv6A16 LYS 72 HA 0.05 0.07 0.80 -0.75 4.32 4.49 1zv6A16 LYS 72 HB2 0.04 -0.07 0.12 -0.04 1.87 1.92 1zv6A16 LYS 72 HB3 0.07 0.08 0.22 -0.04 1.79 2.12 1zv6A16 LYS 72 HG2 0.01 -0.04 0.14 -0.04 1.46 1.53 1zv6A16 LYS 72 HG3 0.02 -0.07 0.05 -0.04 1.46 1.42 1zv6A16 LYS 72 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 1zv6A16 LYS 72 HD3 0.04 0.02 -0.01 -0.04 1.68 1.68 1zv6A16 LYS 72 HE2 -0.07 0.28 0.01 -0.04 2.99 3.17 1zv6A16 LYS 72 HE3 -0.05 -0.02 -0.50 -0.04 2.99 2.38 1zv6A16 ALA 73 H 0.16 0.86 0.10 -0.55 8.40 8.98 1zv6A16 ALA 73 HA -0.11 0.17 0.51 -0.75 4.34 4.15 1zv6A16 ALA 73 HB3 -0.18 0.02 -0.05 -0.04 1.41 1.16 1zv6A16 GLU 74 H 0.12 0.17 -0.94 -0.55 8.60 7.40 1zv6A16 GLU 74 HA 0.11 0.04 0.22 -0.75 4.29 3.90 1zv6A16 GLU 74 HB2 0.21 0.17 -0.54 -0.04 2.09 1.89 1zv6A16 GLU 74 HB3 0.10 -0.12 0.18 -0.04 1.99 2.11 1zv6A16 GLU 74 HG2 0.08 -0.04 0.01 -0.04 2.34 2.35 1zv6A16 GLU 74 HG3 0.07 -0.09 0.09 -0.04 2.34 2.37 1zv6A16 LEU 75 H 0.20 0.21 -0.55 -0.55 8.37 7.68 1zv6A16 LEU 75 HA 0.09 -0.09 0.95 -0.75 4.35 4.54 1zv6A16 LEU 75 HB2 0.17 -0.03 0.13 -0.04 1.64 1.86 1zv6A16 LEU 75 HB3 0.05 -0.00 0.01 -0.04 1.64 1.66 1zv6A16 LEU 75 HG 0.19 0.16 -0.42 -0.04 1.64 1.53 1zv6A16 LEU 75 HD13 0.31 -0.04 -0.08 -0.04 0.93 1.08 1zv6A16 LEU 75 HD23 0.02 0.02 -0.24 -0.04 0.89 0.65 1zv6A16 PHE 76 H 0.21 0.02 -0.14 -0.55 8.34 7.88 1zv6A16 PHE 76 HA 0.10 0.22 0.68 -0.75 4.62 4.87 1zv6A16 PHE 76 HB2 0.12 -0.07 -0.71 -0.04 3.15 2.45 1zv6A16 PHE 76 HB3 0.09 0.03 -0.28 -0.04 3.06 2.86 1zv6A16 PHE 76 HD2 0.07 0.02 -0.02 -0.04 7.28 7.31 1zv6A16 PHE 76 HE2 0.05 -0.01 -0.02 -0.04 7.38 7.36 1zv6A16 PHE 76 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29