============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 8 1.000 5.290 -5.016 -2.773 -99.200 -91.000 HIS 10 0.900 10.869 -0.905 3.197 -99.200 -91.000 PHE 22 1.000 -5.648 -8.016 0.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1av3A15 CYS 1 HA 0.01 0.05 0.14 -0.75 4.58 4.03 1av3A15 CYS 1 HB2 0.01 0.04 0.06 -0.04 2.97 3.03 1av3A15 CYS 1 HB3 0.01 -0.01 0.06 -0.04 2.97 2.99 1av3A15 ARG 2 H 0.01 0.40 0.07 -0.55 8.46 8.39 1av3A15 ARG 2 HA 0.01 0.07 0.50 -0.75 4.34 4.16 1av3A15 ARG 2 HB2 0.02 0.22 -0.11 -0.04 1.90 1.99 1av3A15 ARG 2 HB3 0.02 -0.04 -0.09 -0.04 1.80 1.65 1av3A15 ARG 2 HG2 0.02 0.05 -0.01 -0.04 1.67 1.68 1av3A15 ARG 2 HG3 0.03 0.01 -0.07 -0.04 1.67 1.60 1av3A15 ARG 2 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 1av3A15 ARG 2 HD3 0.02 0.07 0.00 -0.04 3.22 3.28 1av3A15 ILE 3 H 0.01 0.12 0.13 -0.55 8.25 7.96 1av3A15 ILE 3 HA 0.01 0.17 0.29 -0.75 4.18 3.89 1av3A15 ILE 3 HB 0.01 0.04 0.10 -0.04 1.89 1.99 1av3A15 ILE 3 HG12 0.01 -0.04 0.09 -0.04 1.49 1.51 1av3A15 ILE 3 HG13 0.01 -0.06 -0.05 -0.04 1.21 1.08 1av3A15 ILE 3 HG23 0.01 0.04 0.07 -0.04 0.93 1.01 1av3A15 ILE 3 HD13 0.01 0.02 -0.00 -0.04 0.88 0.87 1av3A15 ASN 5 H 0.02 0.14 -0.49 -0.55 8.53 7.67 1av3A15 ASN 5 HA 0.03 0.16 0.17 -0.75 4.76 4.37 1av3A15 ASN 5 HB2 0.00 0.00 0.07 -0.04 2.88 2.91 1av3A15 ASN 5 HB3 0.01 -0.03 0.05 -0.04 2.79 2.77 1av3A15 ASN 5 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 1av3A15 ASN 5 HD22 -0.00 -0.00 -0.06 -0.04 7.74 7.64 1av3A15 GLN 6 H 0.02 0.32 -0.68 -0.55 8.47 7.59 1av3A15 GLN 6 HA 0.02 0.07 0.52 -0.75 4.36 4.22 1av3A15 GLN 6 HB2 0.02 0.11 0.05 -0.04 2.15 2.30 1av3A15 GLN 6 HB3 0.03 0.02 -0.03 -0.04 2.02 1.99 1av3A15 GLN 6 HG2 0.02 -0.00 0.03 -0.04 2.40 2.40 1av3A15 GLN 6 HG3 0.02 -0.04 0.01 -0.04 2.39 2.34 1av3A15 GLN 6 HE21 0.02 -0.03 0.00 -0.04 6.97 6.92 1av3A15 GLN 6 HE22 0.02 0.03 -0.01 -0.04 7.69 7.70 1av3A15 LYS 7 H 0.04 0.11 0.21 -0.55 8.42 8.22 1av3A15 LYS 7 HA 0.04 0.24 0.59 -0.75 4.32 4.44 1av3A15 LYS 7 HB2 0.05 -0.06 0.23 -0.04 1.87 2.05 1av3A15 LYS 7 HB3 0.08 -0.05 0.20 -0.04 1.79 1.98 1av3A15 LYS 7 HG2 0.06 0.09 0.08 -0.04 1.46 1.65 1av3A15 LYS 7 HG3 0.08 -0.08 0.06 -0.04 1.46 1.48 1av3A15 LYS 7 HD2 0.19 0.13 -0.22 -0.04 1.69 1.75 1av3A15 LYS 7 HD3 0.18 -0.02 -0.01 -0.04 1.68 1.78 1av3A15 LYS 7 HE2 0.13 -0.04 -0.01 -0.04 2.99 3.04 1av3A15 LYS 7 HE3 0.32 -0.07 -0.08 -0.04 2.99 3.11 1av3A15 CYS 8 H 0.04 0.25 0.07 -0.55 8.50 8.32 1av3A15 CYS 8 HA 0.16 0.06 0.71 -0.75 4.58 4.76 1av3A15 CYS 8 HB2 0.08 0.11 0.02 -0.04 2.97 3.14 1av3A15 CYS 8 HB3 0.06 0.03 -0.18 -0.04 2.97 2.84 1av3A15 PHE 9 H 0.33 0.15 0.08 -0.55 8.34 8.35 1av3A15 PHE 9 HA 0.02 0.16 0.63 -0.75 4.62 4.68 1av3A15 PHE 9 HB2 0.03 0.05 0.10 -0.04 3.15 3.30 1av3A15 PHE 9 HB3 0.06 -0.16 0.03 -0.04 3.06 2.94 1av3A15 PHE 9 HD2 0.03 -0.04 -0.07 -0.04 7.28 7.15 1av3A15 PHE 9 HE2 0.02 0.03 -0.03 -0.04 7.38 7.35 1av3A15 PHE 9 HZ 0.02 0.02 -0.03 -0.04 7.32 7.28 1av3A15 GLN 10 H 0.02 0.19 0.11 -0.55 8.47 8.25 1av3A15 GLN 10 HA 0.01 0.11 0.31 -0.75 4.36 4.04 1av3A15 GLN 10 HB2 0.04 -0.06 0.08 -0.04 2.15 2.18 1av3A15 GLN 10 HB3 -0.01 0.04 0.02 -0.04 2.02 2.02 1av3A15 GLN 10 HG2 -0.06 -0.03 0.01 -0.04 2.40 2.28 1av3A15 GLN 10 HG3 -0.06 0.27 0.06 -0.04 2.39 2.63 1av3A15 GLN 10 HE21 -0.23 0.03 0.05 -0.04 6.97 6.78 1av3A15 GLN 10 HE22 -0.07 -0.00 0.04 -0.04 7.69 7.61 1av3A15 HIS 11 H 0.25 -0.01 -0.34 -0.55 8.41 7.77 1av3A15 HIS 11 HA 0.04 0.12 0.42 -0.75 4.63 4.46 1av3A15 HIS 11 HB2 0.09 -0.05 0.05 -0.04 3.26 3.31 1av3A15 HIS 11 HB3 0.05 0.03 -0.09 -0.04 3.20 3.15 1av3A15 HIS 11 HD2 0.03 -0.02 -0.00 -0.04 6.97 6.94 1av3A15 HIS 11 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 1av3A15 LEU 12 H 0.19 0.08 -0.50 -0.55 8.37 7.60 1av3A15 LEU 12 HA 0.09 0.20 0.71 -0.75 4.35 4.60 1av3A15 LEU 12 HB2 0.06 0.01 0.10 -0.04 1.64 1.77 1av3A15 LEU 12 HB3 0.08 0.04 -0.07 -0.04 1.64 1.65 1av3A15 LEU 12 HG 0.18 0.02 0.12 -0.04 1.64 1.92 1av3A15 LEU 12 HD13 0.08 0.01 0.11 -0.04 0.93 1.09 1av3A15 LEU 12 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 1av3A15 ASP 13 H 0.05 0.29 -0.28 -0.55 8.40 7.90 1av3A15 ASP 13 HA 0.04 0.07 0.48 -0.75 4.63 4.46 1av3A15 ASP 13 HB2 0.01 -0.14 -0.44 -0.04 2.71 2.10 1av3A15 ASP 13 HB3 0.02 0.00 -0.12 -0.04 2.70 2.56 1av3A15 ASP 14 H 0.04 0.42 -0.05 -0.55 8.40 8.26 1av3A15 ASP 14 HA 0.02 0.19 0.53 -0.75 4.63 4.61 1av3A15 ASP 14 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 1av3A15 ASP 14 HB3 0.03 0.00 -0.03 -0.04 2.70 2.66 1av3A15 CYS 15 H 0.02 -0.02 -0.60 -0.55 8.50 7.35 1av3A15 CYS 15 HA 0.02 0.11 0.41 -0.75 4.58 4.36 1av3A15 CYS 15 HB2 0.01 -0.29 -0.01 -0.04 2.97 2.64 1av3A15 CYS 15 HB3 0.02 0.06 0.13 -0.04 2.97 3.14 1av3A15 CYS 16 H 0.01 0.57 0.26 -0.55 8.50 8.79 1av3A15 CYS 16 HA 0.01 0.14 0.48 -0.75 4.58 4.45 1av3A15 CYS 16 HB2 0.01 0.23 0.01 -0.04 2.97 3.17 1av3A15 CYS 16 HB3 0.01 -0.06 0.00 -0.04 2.97 2.88 1av3A15 SER 17 H 0.01 0.02 -0.09 -0.55 8.46 7.85 1av3A15 SER 17 HA 0.01 0.18 0.55 -0.75 4.49 4.48 1av3A15 SER 17 HB2 0.01 -0.00 0.05 -0.04 3.95 3.96 1av3A15 SER 17 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1av3A15 ARG 18 H 0.01 -0.05 -0.80 -0.55 8.46 7.07 1av3A15 ARG 18 HA 0.01 0.08 0.09 -0.75 4.34 3.77 1av3A15 ARG 18 HB2 0.00 0.12 -0.20 -0.04 1.90 1.79 1av3A15 ARG 18 HB3 0.00 -0.03 0.19 -0.04 1.80 1.93 1av3A15 ARG 18 HG2 0.01 -0.08 -0.04 -0.04 1.67 1.52 1av3A15 ARG 18 HG3 0.01 0.10 -0.02 -0.04 1.67 1.73 1av3A15 ARG 18 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.06 1av3A15 ARG 18 HD3 0.01 -0.04 -0.61 -0.04 3.22 2.54 1av3A15 LYS 19 H 0.01 -0.04 -0.38 -0.55 8.42 7.45 1av3A15 LYS 19 HA -0.00 0.19 0.75 -0.75 4.32 4.50 1av3A15 LYS 19 HB2 0.00 -0.05 -0.13 -0.04 1.87 1.65 1av3A15 LYS 19 HB3 -0.00 -0.07 -0.15 -0.04 1.79 1.52 1av3A15 LYS 19 HG2 -0.01 0.23 -0.18 -0.04 1.46 1.47 1av3A15 LYS 19 HG3 -0.00 0.04 -0.13 -0.04 1.46 1.33 1av3A15 LYS 19 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.62 1av3A15 LYS 19 HD3 -0.01 -0.08 -0.08 -0.04 1.68 1.47 1av3A15 LYS 19 HE2 -0.02 -0.06 -0.08 -0.04 2.99 2.79 1av3A15 LYS 19 HE3 -0.02 0.10 0.04 -0.04 2.99 3.08 1av3A15 CYS 20 H -0.01 0.29 -0.02 -0.55 8.50 8.21 1av3A15 CYS 20 HA -0.00 0.15 0.79 -0.75 4.58 4.77 1av3A15 CYS 20 HB2 -0.00 -0.05 -0.26 -0.04 2.97 2.61 1av3A15 CYS 20 HB3 -0.03 0.25 -0.35 -0.04 2.97 2.80 1av3A15 ASN 21 H -0.01 0.38 0.02 -0.55 8.53 8.38 1av3A15 ASN 21 HA -0.10 0.10 0.37 -0.75 4.76 4.37 1av3A15 ASN 21 HB2 -0.18 -0.11 0.12 -0.04 2.88 2.67 1av3A15 ASN 21 HB3 0.01 0.05 0.04 -0.04 2.79 2.85 1av3A15 ASN 21 HD21 0.15 0.08 -0.11 -0.04 7.03 7.12 1av3A15 ASN 21 HD22 0.14 -0.07 -0.04 -0.04 7.74 7.73 1av3A15 ARG 22 H -0.40 0.17 0.15 -0.55 8.46 7.83 1av3A15 ARG 22 HA -0.26 0.11 0.41 -0.75 4.34 3.85 1av3A15 ARG 22 HB2 -0.36 0.05 0.11 -0.04 1.90 1.66 1av3A15 ARG 22 HB3 -0.31 0.03 0.15 -0.04 1.80 1.63 1av3A15 ARG 22 HG2 -0.71 -0.02 0.10 -0.04 1.67 1.00 1av3A15 ARG 22 HG3 -2.14 -0.01 -0.06 -0.04 1.67 -0.59 1av3A15 ARG 22 HD2 -0.44 0.01 -0.01 -0.04 3.22 2.73 1av3A15 ARG 22 HD3 -0.39 0.03 -0.05 -0.04 3.22 2.77 1av3A15 PHE 23 H -0.47 0.01 -0.60 -0.55 8.34 6.73 1av3A15 PHE 23 HA -0.08 0.17 0.54 -0.75 4.62 4.49 1av3A15 PHE 23 HB2 -0.05 0.00 -0.06 -0.04 3.15 3.00 1av3A15 PHE 23 HB3 -0.05 0.05 0.09 -0.04 3.06 3.11 1av3A15 PHE 23 HD2 -0.03 0.05 -0.06 -0.04 7.28 7.20 1av3A15 PHE 23 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.32 1av3A15 PHE 23 HZ -0.02 0.02 -0.02 -0.04 7.32 7.27 1av3A15 ASN 24 H -0.20 0.25 -0.65 -0.55 8.53 7.38 1av3A15 ASN 24 HA -0.34 0.09 0.28 -0.75 4.76 4.04 1av3A15 ASN 24 HB2 -0.35 0.12 -0.21 -0.04 2.88 2.41 1av3A15 ASN 24 HB3 -1.07 -0.08 0.00 -0.04 2.79 1.60 1av3A15 ASN 24 HD21 -0.31 -0.01 -0.03 -0.04 7.03 6.63 1av3A15 ASN 24 HD22 -0.26 0.02 -0.20 -0.04 7.74 7.27 1av3A15 LYS 25 H -0.02 0.06 -0.30 -0.55 8.42 7.60 1av3A15 LYS 25 HA 0.02 0.03 0.45 -0.75 4.32 4.07 1av3A15 LYS 25 HB2 0.11 -0.14 -0.21 -0.04 1.87 1.59 1av3A15 LYS 25 HB3 0.05 0.01 -0.15 -0.04 1.79 1.66 1av3A15 LYS 25 HG2 0.03 0.05 -0.09 -0.04 1.46 1.42 1av3A15 LYS 25 HG3 0.03 0.15 -0.32 -0.04 1.46 1.27 1av3A15 LYS 25 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1av3A15 LYS 25 HD3 0.05 -0.09 -0.06 -0.04 1.68 1.54 1av3A15 LYS 25 HE2 0.01 0.09 0.08 -0.04 2.99 3.12 1av3A15 LYS 25 HE3 -0.03 -0.07 0.01 -0.04 2.99 2.87 1av3A15 CYS 26 H 0.03 0.25 -0.15 -0.55 8.50 8.08 1av3A15 CYS 26 HA 0.02 0.16 0.54 -0.75 4.58 4.54 1av3A15 CYS 26 HB2 0.02 -0.22 0.67 -0.04 2.97 3.41 1av3A15 CYS 26 HB3 0.02 -0.03 -0.24 -0.04 2.97 2.67 1av3A15 VAL 27 H 0.02 0.38 0.10 -0.55 8.24 8.19 1av3A15 VAL 27 HA 0.03 0.21 0.61 -0.75 4.13 4.22 1av3A15 VAL 27 HB 0.01 0.04 -0.06 -0.04 2.12 2.07 1av3A15 VAL 27 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 1av3A15 VAL 27 HG23 0.02 0.03 -0.37 -0.04 0.95 0.58