============================================================================= 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 6.022 -2.119 -3.599 -99.200 -91.000 HIS 10 0.900 10.167 0.448 4.299 -99.200 -91.000 PHE 22 1.000 -5.385 -8.909 0.059 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1av3A11 CYS 1 HA 0.01 0.03 0.15 -0.75 4.58 4.02 1av3A11 CYS 1 HB2 0.01 0.03 0.03 -0.04 2.97 2.99 1av3A11 CYS 1 HB3 0.01 0.00 0.05 -0.04 2.97 2.99 1av3A11 ARG 2 H 0.01 0.43 0.12 -0.55 8.46 8.48 1av3A11 ARG 2 HA 0.01 0.07 0.55 -0.75 4.34 4.21 1av3A11 ARG 2 HB2 0.02 0.07 0.02 -0.04 1.90 1.97 1av3A11 ARG 2 HB3 0.01 -0.10 -0.16 -0.04 1.80 1.51 1av3A11 ARG 2 HG2 0.00 0.11 -0.17 -0.04 1.67 1.57 1av3A11 ARG 2 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 1av3A11 ARG 2 HD2 0.01 -0.13 -0.21 -0.04 3.22 2.84 1av3A11 ARG 2 HD3 -0.00 0.02 -0.24 -0.04 3.22 2.96 1av3A11 ILE 3 H 0.00 0.14 0.13 -0.55 8.25 7.97 1av3A11 ILE 3 HA -0.00 0.14 0.24 -0.75 4.18 3.80 1av3A11 ILE 3 HB -0.00 0.04 0.09 -0.04 1.89 1.97 1av3A11 ILE 3 HG12 -0.00 -0.03 0.08 -0.04 1.49 1.49 1av3A11 ILE 3 HG13 -0.01 -0.05 -0.05 -0.04 1.21 1.07 1av3A11 ILE 3 HG23 -0.00 0.04 0.07 -0.04 0.93 0.99 1av3A11 ILE 3 HD13 -0.00 0.02 0.00 -0.04 0.88 0.86 1av3A11 ASN 5 H -0.00 0.18 -0.42 -0.55 8.53 7.74 1av3A11 ASN 5 HA -0.01 0.14 0.18 -0.75 4.76 4.32 1av3A11 ASN 5 HB2 -0.03 -0.01 0.09 -0.04 2.88 2.89 1av3A11 ASN 5 HB3 -0.02 0.02 0.06 -0.04 2.79 2.81 1av3A11 ASN 5 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.89 1av3A11 ASN 5 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1av3A11 GLN 6 H -0.01 0.26 0.27 -0.55 8.47 8.43 1av3A11 GLN 6 HA -0.02 0.12 0.62 -0.75 4.36 4.33 1av3A11 GLN 6 HB2 -0.01 0.03 -0.03 -0.04 2.15 2.10 1av3A11 GLN 6 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.94 1av3A11 GLN 6 HG2 -0.01 -0.01 0.08 -0.04 2.40 2.41 1av3A11 GLN 6 HG3 -0.01 -0.04 0.00 -0.04 2.39 2.31 1av3A11 GLN 6 HE21 0.00 -0.06 0.00 -0.04 6.97 6.88 1av3A11 GLN 6 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 1av3A11 LYS 7 H -0.04 0.10 0.18 -0.55 8.42 8.11 1av3A11 LYS 7 HA -0.13 0.31 0.57 -0.75 4.32 4.33 1av3A11 LYS 7 HB2 -0.05 -0.08 0.24 -0.04 1.87 1.94 1av3A11 LYS 7 HB3 -0.10 0.00 0.11 -0.04 1.79 1.77 1av3A11 LYS 7 HG2 -0.05 -0.00 0.11 -0.04 1.46 1.48 1av3A11 LYS 7 HG3 -0.04 -0.05 0.08 -0.04 1.46 1.41 1av3A11 LYS 7 HD2 -0.08 -0.09 0.04 -0.04 1.69 1.52 1av3A11 LYS 7 HD3 -0.21 0.21 0.12 -0.04 1.68 1.76 1av3A11 LYS 7 HE2 -0.03 -0.09 0.02 -0.04 2.99 2.86 1av3A11 LYS 7 HE3 -0.05 -0.06 0.01 -0.04 2.99 2.86 1av3A11 CYS 8 H -0.23 0.51 0.19 -0.55 8.50 8.42 1av3A11 CYS 8 HA -0.20 0.14 0.66 -0.75 4.58 4.42 1av3A11 CYS 8 HB2 0.02 -0.07 0.16 -0.04 2.97 3.04 1av3A11 CYS 8 HB3 -0.03 0.06 -0.20 -0.04 2.97 2.75 1av3A11 PHE 9 H 0.13 0.36 0.04 -0.55 8.34 8.32 1av3A11 PHE 9 HA 0.03 0.21 0.78 -0.75 4.62 4.89 1av3A11 PHE 9 HB2 0.05 -0.18 0.05 -0.04 3.15 3.03 1av3A11 PHE 9 HB3 0.05 -0.03 0.08 -0.04 3.06 3.11 1av3A11 PHE 9 HD2 0.02 -0.00 -0.02 -0.04 7.28 7.23 1av3A11 PHE 9 HE2 0.01 0.02 -0.05 -0.04 7.38 7.32 1av3A11 PHE 9 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 1av3A11 GLN 10 H 0.16 0.23 0.09 -0.55 8.47 8.40 1av3A11 GLN 10 HA 0.06 0.13 0.35 -0.75 4.36 4.14 1av3A11 GLN 10 HB2 0.09 -0.05 0.07 -0.04 2.15 2.22 1av3A11 GLN 10 HB3 0.05 0.04 0.05 -0.04 2.02 2.11 1av3A11 GLN 10 HG2 0.01 -0.04 -0.02 -0.04 2.40 2.31 1av3A11 GLN 10 HG3 0.02 0.32 0.00 -0.04 2.39 2.70 1av3A11 GLN 10 HE21 0.03 0.03 0.05 -0.04 6.97 7.04 1av3A11 GLN 10 HE22 0.03 -0.01 0.03 -0.04 7.69 7.70 1av3A11 HIS 11 H 0.24 -0.11 -0.53 -0.55 8.41 7.46 1av3A11 HIS 11 HA 0.03 0.22 0.72 -0.75 4.63 4.85 1av3A11 HIS 11 HB2 0.03 -0.01 0.00 -0.04 3.26 3.24 1av3A11 HIS 11 HB3 0.01 -0.04 0.02 -0.04 3.20 3.14 1av3A11 HIS 11 HD2 0.00 -0.00 -0.01 -0.04 6.97 6.91 1av3A11 HIS 11 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.68 1av3A11 LEU 12 H 0.25 -0.08 -0.15 -0.55 8.37 7.85 1av3A11 LEU 12 HA 0.10 0.21 0.60 -0.75 4.35 4.52 1av3A11 LEU 12 HB2 0.28 -0.07 0.18 -0.04 1.64 1.98 1av3A11 LEU 12 HB3 0.13 0.05 0.12 -0.04 1.64 1.90 1av3A11 LEU 12 HG 0.08 -0.10 -0.09 -0.04 1.64 1.49 1av3A11 LEU 12 HD13 -0.24 0.01 -0.01 -0.04 0.93 0.66 1av3A11 LEU 12 HD23 0.06 0.04 -0.06 -0.04 0.89 0.89 1av3A11 ASP 13 H 0.05 0.47 -0.42 -0.55 8.40 7.95 1av3A11 ASP 13 HA 0.06 -0.03 0.41 -0.75 4.63 4.31 1av3A11 ASP 13 HB2 0.01 0.09 0.11 -0.04 2.71 2.88 1av3A11 ASP 13 HB3 0.02 -0.19 -0.43 -0.04 2.70 2.06 1av3A11 ASP 14 H 0.07 0.37 0.21 -0.55 8.40 8.50 1av3A11 ASP 14 HA 0.03 0.19 0.52 -0.75 4.63 4.62 1av3A11 ASP 14 HB2 0.04 -0.02 0.11 -0.04 2.71 2.80 1av3A11 ASP 14 HB3 0.06 0.01 0.02 -0.04 2.70 2.75 1av3A11 CYS 15 H 0.02 -0.05 -0.46 -0.55 8.50 7.46 1av3A11 CYS 15 HA 0.01 0.22 0.47 -0.75 4.58 4.53 1av3A11 CYS 15 HB2 0.01 -0.27 -0.02 -0.04 2.97 2.65 1av3A11 CYS 15 HB3 0.01 -0.02 0.12 -0.04 2.97 3.04 1av3A11 CYS 16 H 0.01 0.60 0.28 -0.55 8.50 8.84 1av3A11 CYS 16 HA 0.01 0.16 0.44 -0.75 4.58 4.43 1av3A11 CYS 16 HB2 0.00 0.17 -0.05 -0.04 2.97 3.05 1av3A11 CYS 16 HB3 0.00 -0.07 -0.00 -0.04 2.97 2.86 1av3A11 SER 17 H 0.00 -0.03 -0.09 -0.55 8.46 7.80 1av3A11 SER 17 HA 0.00 0.20 0.49 -0.75 4.49 4.44 1av3A11 SER 17 HB2 0.00 0.09 0.05 -0.04 3.95 4.05 1av3A11 SER 17 HB3 0.00 0.03 0.06 -0.04 3.93 3.99 1av3A11 ARG 18 H 0.01 -0.10 -0.82 -0.55 8.46 6.99 1av3A11 ARG 18 HA 0.01 0.05 0.08 -0.75 4.34 3.73 1av3A11 ARG 18 HB2 0.00 0.04 -0.43 -0.04 1.90 1.48 1av3A11 ARG 18 HB3 0.00 0.02 0.14 -0.04 1.80 1.92 1av3A11 ARG 18 HG2 0.00 -0.04 0.15 -0.04 1.67 1.74 1av3A11 ARG 18 HG3 0.01 0.14 0.05 -0.04 1.67 1.82 1av3A11 ARG 18 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1av3A11 ARG 18 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1av3A11 LYS 19 H 0.01 -0.10 -0.38 -0.55 8.42 7.40 1av3A11 LYS 19 HA 0.01 0.23 0.74 -0.75 4.32 4.54 1av3A11 LYS 19 HB2 0.01 -0.13 -0.11 -0.04 1.87 1.60 1av3A11 LYS 19 HB3 0.01 -0.03 -0.15 -0.04 1.79 1.58 1av3A11 LYS 19 HG2 0.00 0.22 -0.21 -0.04 1.46 1.44 1av3A11 LYS 19 HG3 0.00 0.06 -0.14 -0.04 1.46 1.34 1av3A11 LYS 19 HD2 0.01 -0.06 -0.08 -0.04 1.69 1.52 1av3A11 LYS 19 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 1av3A11 LYS 19 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1av3A11 LYS 19 HE3 0.00 0.07 -0.02 -0.04 2.99 3.00 1av3A11 CYS 20 H 0.02 0.33 -0.02 -0.55 8.50 8.28 1av3A11 CYS 20 HA 0.01 0.15 0.74 -0.75 4.58 4.73 1av3A11 CYS 20 HB2 0.03 0.06 -0.42 -0.04 2.97 2.59 1av3A11 CYS 20 HB3 -0.01 0.03 -0.52 -0.04 2.97 2.43 1av3A11 ASN 21 H 0.03 0.46 0.02 -0.55 8.53 8.50 1av3A11 ASN 21 HA 0.02 0.13 0.38 -0.75 4.76 4.54 1av3A11 ASN 21 HB2 0.13 -0.09 0.15 -0.04 2.88 3.02 1av3A11 ASN 21 HB3 0.08 0.08 0.01 -0.04 2.79 2.93 1av3A11 ASN 21 HD21 0.17 0.04 -0.03 -0.04 7.03 7.17 1av3A11 ASN 21 HD22 0.16 0.05 -0.08 -0.04 7.74 7.83 1av3A11 ARG 22 H -0.07 0.18 0.14 -0.55 8.46 8.16 1av3A11 ARG 22 HA -0.12 0.13 0.43 -0.75 4.34 4.03 1av3A11 ARG 22 HB2 -0.31 0.05 0.11 -0.04 1.90 1.71 1av3A11 ARG 22 HB3 -0.19 0.03 0.14 -0.04 1.80 1.73 1av3A11 ARG 22 HG2 -0.45 -0.09 0.09 -0.04 1.67 1.17 1av3A11 ARG 22 HG3 -1.68 0.06 -0.21 -0.04 1.67 -0.20 1av3A11 ARG 22 HD2 -0.41 0.02 -0.01 -0.04 3.22 2.78 1av3A11 ARG 22 HD3 -0.35 0.03 -0.00 -0.04 3.22 2.86 1av3A11 PHE 23 H 0.02 0.02 -0.41 -0.55 8.34 7.42 1av3A11 PHE 23 HA -0.02 0.19 0.53 -0.75 4.62 4.56 1av3A11 PHE 23 HB2 -0.03 -0.03 -0.03 -0.04 3.15 3.03 1av3A11 PHE 23 HB3 -0.03 0.07 0.09 -0.04 3.06 3.15 1av3A11 PHE 23 HD2 -0.01 0.00 -0.01 -0.04 7.28 7.22 1av3A11 PHE 23 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 1av3A11 PHE 23 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 1av3A11 ASN 24 H -0.02 0.23 -0.79 -0.55 8.53 7.40 1av3A11 ASN 24 HA -0.09 0.00 0.15 -0.75 4.76 4.07 1av3A11 ASN 24 HB2 -0.05 0.03 -0.36 -0.04 2.88 2.45 1av3A11 ASN 24 HB3 -0.27 0.05 0.25 -0.04 2.79 2.78 1av3A11 ASN 24 HD21 0.23 -0.12 0.08 -0.04 7.03 7.18 1av3A11 ASN 24 HD22 -0.39 0.14 0.13 -0.04 7.74 7.57 1av3A11 LYS 25 H 0.03 -0.00 -0.49 -0.55 8.42 7.41 1av3A11 LYS 25 HA -0.05 0.21 0.40 -0.75 4.32 4.12 1av3A11 LYS 25 HB2 0.07 -0.15 -0.19 -0.04 1.87 1.57 1av3A11 LYS 25 HB3 0.00 0.02 -0.14 -0.04 1.79 1.63 1av3A11 LYS 25 HG2 -0.03 -0.00 -0.22 -0.04 1.46 1.17 1av3A11 LYS 25 HG3 0.01 0.18 -0.24 -0.04 1.46 1.37 1av3A11 LYS 25 HD2 -0.03 -0.07 -0.03 -0.04 1.69 1.51 1av3A11 LYS 25 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 1av3A11 LYS 25 HE2 -0.03 -0.03 0.06 -0.04 2.99 2.94 1av3A11 LYS 25 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.87 1av3A11 CYS 26 H -0.02 0.28 0.02 -0.55 8.50 8.23 1av3A11 CYS 26 HA -0.00 0.15 0.51 -0.75 4.58 4.49 1av3A11 CYS 26 HB2 -0.01 -0.14 -0.05 -0.04 2.97 2.72 1av3A11 CYS 26 HB3 -0.00 -0.17 -0.19 -0.04 2.97 2.57 1av3A11 VAL 27 H 0.01 0.31 0.11 -0.55 8.24 8.11 1av3A11 VAL 27 HA 0.01 0.22 0.63 -0.75 4.13 4.23 1av3A11 VAL 27 HB 0.01 0.03 -0.02 -0.04 2.12 2.10 1av3A11 VAL 27 HG13 0.01 0.02 -0.02 -0.04 0.97 0.94 1av3A11 VAL 27 HG23 0.03 0.02 -0.35 -0.04 0.95 0.60