============================================================================= 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 7.081 -0.790 -4.234 -99.200 -91.000 HIS 10 0.900 10.485 1.330 4.354 -99.200 -91.000 PHE 22 1.000 -5.507 -8.702 -0.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1av3A10 CYS 1 HA 0.01 0.09 0.15 -0.75 4.58 4.08 1av3A10 CYS 1 HB2 0.01 0.02 0.05 -0.04 2.97 3.00 1av3A10 CYS 1 HB3 0.01 -0.01 0.07 -0.04 2.97 3.00 1av3A10 ARG 2 H 0.02 0.57 0.16 -0.55 8.46 8.66 1av3A10 ARG 2 HA 0.01 0.07 0.45 -0.75 4.34 4.12 1av3A10 ARG 2 HB2 0.02 0.10 -0.28 -0.04 1.90 1.70 1av3A10 ARG 2 HB3 0.01 0.01 -0.11 -0.04 1.80 1.68 1av3A10 ARG 2 HG2 0.02 0.07 -0.02 -0.04 1.67 1.70 1av3A10 ARG 2 HG3 0.03 0.01 -0.06 -0.04 1.67 1.61 1av3A10 ARG 2 HD2 0.01 0.04 -0.02 -0.04 3.22 3.21 1av3A10 ARG 2 HD3 0.01 -0.06 0.05 -0.04 3.22 3.18 1av3A10 ILE 3 H 0.01 0.13 0.11 -0.55 8.25 7.95 1av3A10 ILE 3 HA 0.01 0.19 0.40 -0.75 4.18 4.02 1av3A10 ILE 3 HB 0.00 0.03 0.10 -0.04 1.89 1.98 1av3A10 ILE 3 HG12 0.00 0.07 0.08 -0.04 1.49 1.61 1av3A10 ILE 3 HG13 0.00 -0.11 0.11 -0.04 1.21 1.18 1av3A10 ILE 3 HG23 0.00 0.04 0.03 -0.04 0.93 0.96 1av3A10 ILE 3 HD13 0.00 0.01 -0.05 -0.04 0.88 0.81 1av3A10 ASN 5 H 0.02 0.17 -0.47 -0.55 8.53 7.70 1av3A10 ASN 5 HA 0.03 0.12 0.21 -0.75 4.76 4.37 1av3A10 ASN 5 HB2 0.02 -0.00 0.07 -0.04 2.88 2.93 1av3A10 ASN 5 HB3 0.01 -0.00 0.05 -0.04 2.79 2.81 1av3A10 ASN 5 HD21 -0.00 -0.01 -0.07 -0.04 7.03 6.91 1av3A10 ASN 5 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 1av3A10 GLN 6 H 0.00 0.33 -0.22 -0.55 8.47 8.03 1av3A10 GLN 6 HA -0.01 0.10 0.60 -0.75 4.36 4.30 1av3A10 GLN 6 HB2 0.00 -0.04 0.02 -0.04 2.15 2.08 1av3A10 GLN 6 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 1av3A10 GLN 6 HG2 0.00 -0.04 -0.01 -0.04 2.40 2.32 1av3A10 GLN 6 HG3 -0.01 0.15 -0.17 -0.04 2.39 2.32 1av3A10 GLN 6 HE21 0.00 -0.03 0.01 -0.04 6.97 6.90 1av3A10 GLN 6 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 1av3A10 LYS 7 H -0.02 0.11 0.19 -0.55 8.42 8.15 1av3A10 LYS 7 HA -0.07 0.26 0.58 -0.75 4.32 4.34 1av3A10 LYS 7 HB2 -0.05 -0.09 0.22 -0.04 1.87 1.91 1av3A10 LYS 7 HB3 -0.12 0.02 0.08 -0.04 1.79 1.73 1av3A10 LYS 7 HG2 -0.03 -0.03 0.13 -0.04 1.46 1.48 1av3A10 LYS 7 HG3 -0.04 -0.05 0.08 -0.04 1.46 1.41 1av3A10 LYS 7 HD2 -0.09 0.28 0.09 -0.04 1.69 1.93 1av3A10 LYS 7 HD3 -0.02 0.05 0.00 -0.04 1.68 1.67 1av3A10 LYS 7 HE2 -0.05 -0.00 0.00 -0.04 2.99 2.90 1av3A10 LYS 7 HE3 -0.04 -0.06 0.02 -0.04 2.99 2.88 1av3A10 CYS 8 H -0.10 0.38 0.26 -0.55 8.50 8.50 1av3A10 CYS 8 HA -0.13 0.11 0.75 -0.75 4.58 4.55 1av3A10 CYS 8 HB2 0.04 -0.12 0.02 -0.04 2.97 2.88 1av3A10 CYS 8 HB3 -0.00 0.04 -0.18 -0.04 2.97 2.79 1av3A10 PHE 9 H 0.20 0.19 0.08 -0.55 8.34 8.26 1av3A10 PHE 9 HA 0.03 0.13 0.61 -0.75 4.62 4.63 1av3A10 PHE 9 HB2 0.04 0.15 0.04 -0.04 3.15 3.34 1av3A10 PHE 9 HB3 0.05 -0.15 0.00 -0.04 3.06 2.92 1av3A10 PHE 9 HD2 0.02 0.01 0.05 -0.04 7.28 7.32 1av3A10 PHE 9 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1av3A10 PHE 9 HZ 0.01 0.01 -0.03 -0.04 7.32 7.28 1av3A10 GLN 10 H 0.14 0.16 0.09 -0.55 8.47 8.31 1av3A10 GLN 10 HA 0.05 0.12 0.30 -0.75 4.36 4.07 1av3A10 GLN 10 HB2 0.10 -0.11 0.11 -0.04 2.15 2.21 1av3A10 GLN 10 HB3 0.05 0.06 -0.00 -0.04 2.02 2.09 1av3A10 GLN 10 HG2 0.04 -0.03 0.08 -0.04 2.40 2.45 1av3A10 GLN 10 HG3 0.02 0.01 0.02 -0.04 2.39 2.40 1av3A10 GLN 10 HE21 -0.03 0.31 -0.03 -0.04 6.97 7.18 1av3A10 GLN 10 HE22 -0.01 -0.09 -0.03 -0.04 7.69 7.52 1av3A10 HIS 11 H 0.21 0.01 -0.11 -0.55 8.41 7.97 1av3A10 HIS 11 HA 0.03 0.14 0.44 -0.75 4.63 4.48 1av3A10 HIS 11 HB2 0.03 0.00 0.08 -0.04 3.26 3.34 1av3A10 HIS 11 HB3 0.02 -0.07 0.06 -0.04 3.20 3.17 1av3A10 HIS 11 HD2 0.01 -0.00 0.01 -0.04 6.97 6.94 1av3A10 HIS 11 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 1av3A10 LEU 12 H 0.21 -0.04 -0.27 -0.55 8.37 7.73 1av3A10 LEU 12 HA 0.02 0.20 0.58 -0.75 4.35 4.40 1av3A10 LEU 12 HB2 0.01 -0.08 0.14 -0.04 1.64 1.67 1av3A10 LEU 12 HB3 0.02 0.05 0.08 -0.04 1.64 1.75 1av3A10 LEU 12 HG 0.15 -0.10 -0.10 -0.04 1.64 1.55 1av3A10 LEU 12 HD13 -0.23 0.00 -0.00 -0.04 0.93 0.66 1av3A10 LEU 12 HD23 0.05 0.04 -0.07 -0.04 0.89 0.87 1av3A10 ASP 13 H 0.00 0.49 -0.42 -0.55 8.40 7.93 1av3A10 ASP 13 HA 0.06 0.05 0.36 -0.75 4.63 4.35 1av3A10 ASP 13 HB2 -0.00 0.23 0.01 -0.04 2.71 2.91 1av3A10 ASP 13 HB3 -0.00 0.01 0.07 -0.04 2.70 2.74 1av3A10 ASP 14 H 0.08 0.20 0.28 -0.55 8.40 8.42 1av3A10 ASP 14 HA 0.03 0.18 0.54 -0.75 4.63 4.63 1av3A10 ASP 14 HB2 0.05 -0.02 0.11 -0.04 2.71 2.81 1av3A10 ASP 14 HB3 0.08 0.04 0.06 -0.04 2.70 2.85 1av3A10 CYS 15 H 0.03 -0.01 -0.30 -0.55 8.50 7.67 1av3A10 CYS 15 HA 0.02 0.10 0.39 -0.75 4.58 4.33 1av3A10 CYS 15 HB2 0.01 -0.14 -0.14 -0.04 2.97 2.65 1av3A10 CYS 15 HB3 0.01 -0.08 0.04 -0.04 2.97 2.90 1av3A10 CYS 16 H 0.01 0.57 0.23 -0.55 8.50 8.76 1av3A10 CYS 16 HA 0.01 0.18 0.52 -0.75 4.58 4.53 1av3A10 CYS 16 HB2 0.01 0.28 -0.02 -0.04 2.97 3.19 1av3A10 CYS 16 HB3 0.01 -0.09 0.02 -0.04 2.97 2.86 1av3A10 SER 17 H 0.01 0.01 -0.04 -0.55 8.46 7.89 1av3A10 SER 17 HA 0.00 0.20 0.46 -0.75 4.49 4.40 1av3A10 SER 17 HB2 0.00 0.09 0.11 -0.04 3.95 4.11 1av3A10 SER 17 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 1av3A10 ARG 18 H 0.00 0.12 -1.20 -0.55 8.46 6.83 1av3A10 ARG 18 HA 0.00 0.10 0.06 -0.75 4.34 3.75 1av3A10 ARG 18 HB2 -0.01 -0.00 0.12 -0.04 1.90 1.97 1av3A10 ARG 18 HB3 -0.00 0.10 -0.12 -0.04 1.80 1.73 1av3A10 ARG 18 HG2 -0.00 -0.02 -0.48 -0.04 1.67 1.13 1av3A10 ARG 18 HG3 -0.00 0.09 -0.09 -0.04 1.67 1.62 1av3A10 ARG 18 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 1av3A10 ARG 18 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1av3A10 LYS 19 H 0.00 -0.11 -0.71 -0.55 8.42 7.04 1av3A10 LYS 19 HA -0.00 0.20 0.75 -0.75 4.32 4.51 1av3A10 LYS 19 HB2 -0.00 -0.04 -0.07 -0.04 1.87 1.71 1av3A10 LYS 19 HB3 -0.00 -0.06 -0.14 -0.04 1.79 1.54 1av3A10 LYS 19 HG2 -0.01 0.00 0.01 -0.04 1.46 1.42 1av3A10 LYS 19 HG3 -0.01 0.18 -0.26 -0.04 1.46 1.33 1av3A10 LYS 19 HD2 -0.01 -0.08 -0.05 -0.04 1.69 1.51 1av3A10 LYS 19 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 1av3A10 LYS 19 HE2 -0.00 0.12 -0.01 -0.04 2.99 3.05 1av3A10 LYS 19 HE3 -0.00 -0.10 -0.00 -0.04 2.99 2.85 1av3A10 CYS 20 H -0.00 0.32 0.03 -0.55 8.50 8.30 1av3A10 CYS 20 HA -0.00 0.12 0.84 -0.75 4.58 4.79 1av3A10 CYS 20 HB2 0.01 0.02 -0.12 -0.04 2.97 2.84 1av3A10 CYS 20 HB3 -0.00 0.10 -0.37 -0.04 2.97 2.65 1av3A10 ASN 21 H -0.01 0.37 -0.03 -0.55 8.53 8.32 1av3A10 ASN 21 HA -0.07 0.15 0.47 -0.75 4.76 4.55 1av3A10 ASN 21 HB2 -0.14 -0.08 0.13 -0.04 2.88 2.74 1av3A10 ASN 21 HB3 -0.03 0.08 -0.04 -0.04 2.79 2.76 1av3A10 ASN 21 HD21 0.02 0.16 -0.31 -0.04 7.03 6.86 1av3A10 ASN 21 HD22 0.10 -0.06 -0.23 -0.04 7.74 7.51 1av3A10 ARG 22 H -0.26 0.16 0.13 -0.55 8.46 7.94 1av3A10 ARG 22 HA -0.16 0.11 0.38 -0.75 4.34 3.92 1av3A10 ARG 22 HB2 -0.31 0.05 0.09 -0.04 1.90 1.69 1av3A10 ARG 22 HB3 -0.28 0.03 0.15 -0.04 1.80 1.65 1av3A10 ARG 22 HG2 -1.45 -0.17 0.03 -0.04 1.67 0.04 1av3A10 ARG 22 HG3 -1.49 0.05 -0.11 -0.04 1.67 0.09 1av3A10 ARG 22 HD2 -0.35 -0.02 0.06 -0.04 3.22 2.87 1av3A10 ARG 22 HD3 -0.59 0.03 0.01 -0.04 3.22 2.63 1av3A10 PHE 23 H -0.31 0.05 -0.41 -0.55 8.34 7.12 1av3A10 PHE 23 HA -0.02 0.18 0.56 -0.75 4.62 4.59 1av3A10 PHE 23 HB2 -0.02 -0.02 -0.02 -0.04 3.15 3.05 1av3A10 PHE 23 HB3 -0.02 0.06 0.11 -0.04 3.06 3.16 1av3A10 PHE 23 HD2 -0.01 0.05 -0.06 -0.04 7.28 7.22 1av3A10 PHE 23 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1av3A10 PHE 23 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 1av3A10 ASN 24 H -0.02 0.22 -0.79 -0.55 8.53 7.40 1av3A10 ASN 24 HA -0.03 0.07 0.24 -0.75 4.76 4.29 1av3A10 ASN 24 HB2 -0.04 0.09 -0.08 -0.04 2.88 2.81 1av3A10 ASN 24 HB3 -0.12 0.00 0.16 -0.04 2.79 2.80 1av3A10 ASN 24 HD21 -0.01 -0.08 0.06 -0.04 7.03 6.95 1av3A10 ASN 24 HD22 0.01 -0.01 0.02 -0.04 7.74 7.71 1av3A10 LYS 25 H 0.02 0.02 -0.43 -0.55 8.42 7.48 1av3A10 LYS 25 HA -0.02 0.10 0.48 -0.75 4.32 4.13 1av3A10 LYS 25 HB2 0.11 -0.15 -0.21 -0.04 1.87 1.58 1av3A10 LYS 25 HB3 0.04 -0.02 -0.19 -0.04 1.79 1.58 1av3A10 LYS 25 HG2 0.00 -0.05 -0.23 -0.04 1.46 1.14 1av3A10 LYS 25 HG3 0.02 0.17 -0.33 -0.04 1.46 1.28 1av3A10 LYS 25 HD2 0.06 -0.06 -0.04 -0.04 1.69 1.61 1av3A10 LYS 25 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 1av3A10 LYS 25 HE2 -0.01 -0.02 0.06 -0.04 2.99 2.97 1av3A10 LYS 25 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1av3A10 CYS 26 H 0.01 0.21 -0.10 -0.55 8.50 8.07 1av3A10 CYS 26 HA 0.01 0.18 0.56 -0.75 4.58 4.57 1av3A10 CYS 26 HB2 0.01 -0.11 -0.01 -0.04 2.97 2.82 1av3A10 CYS 26 HB3 0.01 -0.19 -0.27 -0.04 2.97 2.48 1av3A10 VAL 27 H 0.01 0.28 0.06 -0.55 8.24 8.03 1av3A10 VAL 27 HA 0.02 0.19 0.59 -0.75 4.13 4.18 1av3A10 VAL 27 HB 0.00 0.08 -0.03 -0.04 2.12 2.13 1av3A10 VAL 27 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 1av3A10 VAL 27 HG23 -0.00 -0.02 -0.42 -0.04 0.95 0.47