============================================================================= 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 7.276 -3.937 -2.338 -99.200 -91.000 HIS 10 0.900 11.380 -0.119 2.953 -99.200 -91.000 PHE 22 1.000 -5.747 -8.168 0.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1av3A1 CYS 1 HA 0.01 0.03 0.17 -0.75 4.58 4.03 1av3A1 CYS 1 HB2 0.01 0.03 0.03 -0.04 2.97 3.00 1av3A1 CYS 1 HB3 0.01 -0.00 0.05 -0.04 2.97 2.99 1av3A1 ARG 2 H 0.01 0.40 0.12 -0.55 8.46 8.45 1av3A1 ARG 2 HA 0.01 0.05 0.55 -0.75 4.34 4.19 1av3A1 ARG 2 HB2 0.02 0.08 0.04 -0.04 1.90 2.00 1av3A1 ARG 2 HB3 0.02 -0.11 -0.10 -0.04 1.80 1.57 1av3A1 ARG 2 HG2 0.02 -0.02 -0.13 -0.04 1.67 1.50 1av3A1 ARG 2 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.59 1av3A1 ARG 2 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.17 1av3A1 ARG 2 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 1av3A1 ILE 3 H 0.01 0.13 0.14 -0.55 8.25 7.98 1av3A1 ILE 3 HA 0.01 0.13 0.24 -0.75 4.18 3.81 1av3A1 ILE 3 HB 0.01 0.02 0.09 -0.04 1.89 1.97 1av3A1 ILE 3 HG12 0.01 -0.01 0.09 -0.04 1.49 1.54 1av3A1 ILE 3 HG13 0.01 -0.06 -0.04 -0.04 1.21 1.08 1av3A1 ILE 3 HG23 0.01 0.04 0.06 -0.04 0.93 1.00 1av3A1 ILE 3 HD13 0.01 0.02 -0.00 -0.04 0.88 0.86 1av3A1 ASN 5 H 0.02 0.26 -0.39 -0.55 8.53 7.87 1av3A1 ASN 5 HA 0.03 0.10 0.18 -0.75 4.76 4.32 1av3A1 ASN 5 HB2 -0.00 -0.01 0.09 -0.04 2.88 2.91 1av3A1 ASN 5 HB3 0.00 -0.01 0.06 -0.04 2.79 2.80 1av3A1 ASN 5 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.98 1av3A1 ASN 5 HD22 0.00 -0.00 -0.06 -0.04 7.74 7.63 1av3A1 GLN 6 H 0.02 0.29 0.57 -0.55 8.47 8.79 1av3A1 GLN 6 HA 0.02 0.10 0.64 -0.75 4.36 4.36 1av3A1 GLN 6 HB2 0.02 0.08 -0.00 -0.04 2.15 2.20 1av3A1 GLN 6 HB3 0.02 -0.00 0.01 -0.04 2.02 2.01 1av3A1 GLN 6 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 1av3A1 GLN 6 HG3 0.02 0.05 -0.02 -0.04 2.39 2.41 1av3A1 GLN 6 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1av3A1 GLN 6 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 1av3A1 LYS 7 H 0.02 0.13 0.18 -0.55 8.42 8.20 1av3A1 LYS 7 HA 0.03 0.23 0.55 -0.75 4.32 4.37 1av3A1 LYS 7 HB2 0.03 -0.05 0.21 -0.04 1.87 2.02 1av3A1 LYS 7 HB3 0.05 -0.04 0.17 -0.04 1.79 1.92 1av3A1 LYS 7 HG2 0.03 0.07 0.06 -0.04 1.46 1.58 1av3A1 LYS 7 HG3 0.04 -0.07 0.04 -0.04 1.46 1.43 1av3A1 LYS 7 HD2 0.04 0.15 -0.20 -0.04 1.69 1.64 1av3A1 LYS 7 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1av3A1 LYS 7 HE2 0.09 -0.04 -0.05 -0.04 2.99 2.95 1av3A1 LYS 7 HE3 0.18 -0.07 -0.13 -0.04 2.99 2.94 1av3A1 CYS 8 H 0.02 0.35 0.24 -0.55 8.50 8.56 1av3A1 CYS 8 HA 0.09 0.10 0.78 -0.75 4.58 4.80 1av3A1 CYS 8 HB2 0.06 -0.06 -0.06 -0.04 2.97 2.87 1av3A1 CYS 8 HB3 0.04 0.06 -0.17 -0.04 2.97 2.86 1av3A1 PHE 9 H 0.22 0.20 0.05 -0.55 8.34 8.26 1av3A1 PHE 9 HA 0.03 0.16 0.65 -0.75 4.62 4.70 1av3A1 PHE 9 HB2 0.03 0.10 0.10 -0.04 3.15 3.33 1av3A1 PHE 9 HB3 0.06 -0.19 -0.03 -0.04 3.06 2.86 1av3A1 PHE 9 HD2 0.04 -0.07 -0.03 -0.04 7.28 7.19 1av3A1 PHE 9 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 1av3A1 PHE 9 HZ 0.00 0.02 -0.00 -0.04 7.32 7.30 1av3A1 GLN 10 H -0.10 0.22 0.13 -0.55 8.47 8.17 1av3A1 GLN 10 HA 0.02 0.08 0.29 -0.75 4.36 4.00 1av3A1 GLN 10 HB2 0.04 -0.03 0.05 -0.04 2.15 2.17 1av3A1 GLN 10 HB3 -0.00 0.06 0.06 -0.04 2.02 2.09 1av3A1 GLN 10 HG2 -0.08 0.05 0.01 -0.04 2.40 2.34 1av3A1 GLN 10 HG3 -0.14 -0.03 0.09 -0.04 2.39 2.27 1av3A1 GLN 10 HE21 -0.09 0.24 -0.19 -0.04 6.97 6.90 1av3A1 GLN 10 HE22 -0.09 -0.14 -0.12 -0.04 7.69 7.29 1av3A1 HIS 11 H 0.38 -0.02 -0.38 -0.55 8.41 7.85 1av3A1 HIS 11 HA 0.07 0.12 0.42 -0.75 4.63 4.48 1av3A1 HIS 11 HB2 0.21 -0.05 0.05 -0.04 3.26 3.43 1av3A1 HIS 11 HB3 0.07 0.02 -0.07 -0.04 3.20 3.18 1av3A1 HIS 11 HD2 0.06 -0.02 -0.00 -0.04 6.97 6.96 1av3A1 HIS 11 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 1av3A1 LEU 12 H 0.24 0.08 -0.46 -0.55 8.37 7.68 1av3A1 LEU 12 HA 0.08 0.22 0.68 -0.75 4.35 4.58 1av3A1 LEU 12 HB2 0.07 0.02 0.10 -0.04 1.64 1.78 1av3A1 LEU 12 HB3 0.10 0.03 -0.10 -0.04 1.64 1.62 1av3A1 LEU 12 HG 0.19 -0.00 0.08 -0.04 1.64 1.87 1av3A1 LEU 12 HD13 0.06 0.00 0.09 -0.04 0.93 1.04 1av3A1 LEU 12 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1av3A1 ASP 13 H 0.05 0.27 -0.30 -0.55 8.40 7.88 1av3A1 ASP 13 HA 0.05 -0.03 0.31 -0.75 4.63 4.21 1av3A1 ASP 13 HB2 0.02 -0.17 -0.31 -0.04 2.71 2.21 1av3A1 ASP 13 HB3 0.02 -0.01 -0.09 -0.04 2.70 2.58 1av3A1 ASP 14 H 0.05 0.27 0.28 -0.55 8.40 8.45 1av3A1 ASP 14 HA 0.02 0.17 0.52 -0.75 4.63 4.59 1av3A1 ASP 14 HB2 0.03 -0.02 0.16 -0.04 2.71 2.83 1av3A1 ASP 14 HB3 0.03 0.05 0.06 -0.04 2.70 2.80 1av3A1 CYS 15 H 0.02 -0.02 -0.58 -0.55 8.50 7.37 1av3A1 CYS 15 HA 0.02 0.21 0.49 -0.75 4.58 4.55 1av3A1 CYS 15 HB2 0.02 -0.23 -0.04 -0.04 2.97 2.67 1av3A1 CYS 15 HB3 0.02 0.04 0.12 -0.04 2.97 3.11 1av3A1 CYS 16 H 0.01 0.62 0.27 -0.55 8.50 8.86 1av3A1 CYS 16 HA 0.01 0.13 0.42 -0.75 4.58 4.39 1av3A1 CYS 16 HB2 0.01 0.15 -0.05 -0.04 2.97 3.04 1av3A1 CYS 16 HB3 0.01 -0.05 -0.00 -0.04 2.97 2.89 1av3A1 SER 17 H 0.01 0.04 -0.12 -0.55 8.46 7.84 1av3A1 SER 17 HA 0.01 0.18 0.54 -0.75 4.49 4.46 1av3A1 SER 17 HB2 0.01 -0.00 0.07 -0.04 3.95 3.99 1av3A1 SER 17 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 1av3A1 ARG 18 H 0.01 0.01 -0.80 -0.55 8.46 7.12 1av3A1 ARG 18 HA 0.01 0.05 0.11 -0.75 4.34 3.76 1av3A1 ARG 18 HB2 0.00 0.09 -0.39 -0.04 1.90 1.56 1av3A1 ARG 18 HB3 0.00 -0.05 0.17 -0.04 1.80 1.88 1av3A1 ARG 18 HG2 0.01 0.15 0.05 -0.04 1.67 1.84 1av3A1 ARG 18 HG3 0.01 0.18 -0.13 -0.04 1.67 1.69 1av3A1 ARG 18 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 1av3A1 ARG 18 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1av3A1 LYS 19 H 0.01 -0.05 -0.57 -0.55 8.42 7.25 1av3A1 LYS 19 HA -0.00 0.19 0.79 -0.75 4.32 4.55 1av3A1 LYS 19 HB2 0.01 -0.04 -0.07 -0.04 1.87 1.72 1av3A1 LYS 19 HB3 0.00 -0.07 -0.15 -0.04 1.79 1.54 1av3A1 LYS 19 HG2 -0.00 0.18 -0.25 -0.04 1.46 1.35 1av3A1 LYS 19 HG3 0.00 -0.02 -0.07 -0.04 1.46 1.33 1av3A1 LYS 19 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 1av3A1 LYS 19 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.65 1av3A1 LYS 19 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1av3A1 LYS 19 HE3 -0.00 -0.07 -0.09 -0.04 2.99 2.79 1av3A1 CYS 20 H -0.01 0.29 0.02 -0.55 8.50 8.25 1av3A1 CYS 20 HA 0.01 0.17 0.83 -0.75 4.58 4.83 1av3A1 CYS 20 HB2 -0.01 -0.04 -0.07 -0.04 2.97 2.81 1av3A1 CYS 20 HB3 -0.02 0.14 -0.26 -0.04 2.97 2.79 1av3A1 ASN 21 H 0.02 0.40 0.03 -0.55 8.53 8.43 1av3A1 ASN 21 HA -0.06 0.11 0.39 -0.75 4.76 4.45 1av3A1 ASN 21 HB2 -0.01 -0.11 0.12 -0.04 2.88 2.84 1av3A1 ASN 21 HB3 0.05 0.05 0.02 -0.04 2.79 2.88 1av3A1 ASN 21 HD21 0.14 0.07 -0.13 -0.04 7.03 7.06 1av3A1 ASN 21 HD22 0.13 -0.06 -0.06 -0.04 7.74 7.72 1av3A1 ARG 22 H -0.30 0.17 0.15 -0.55 8.46 7.92 1av3A1 ARG 22 HA -0.23 0.12 0.40 -0.75 4.34 3.88 1av3A1 ARG 22 HB2 -0.38 0.05 0.11 -0.04 1.90 1.64 1av3A1 ARG 22 HB3 -0.31 0.03 0.15 -0.04 1.80 1.62 1av3A1 ARG 22 HG2 -1.14 -0.12 0.09 -0.04 1.67 0.46 1av3A1 ARG 22 HG3 -2.03 0.06 -0.18 -0.04 1.67 -0.52 1av3A1 ARG 22 HD2 -0.29 0.02 0.03 -0.04 3.22 2.94 1av3A1 ARG 22 HD3 -0.34 0.00 0.02 -0.04 3.22 2.85 1av3A1 PHE 23 H -0.32 0.01 -0.56 -0.55 8.34 6.91 1av3A1 PHE 23 HA -0.04 0.17 0.54 -0.75 4.62 4.54 1av3A1 PHE 23 HB2 -0.03 -0.01 -0.04 -0.04 3.15 3.02 1av3A1 PHE 23 HB3 -0.02 0.06 0.09 -0.04 3.06 3.14 1av3A1 PHE 23 HD2 -0.02 0.04 -0.05 -0.04 7.28 7.21 1av3A1 PHE 23 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.32 1av3A1 PHE 23 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 1av3A1 ASN 24 H -0.09 0.28 -0.66 -0.55 8.53 7.51 1av3A1 ASN 24 HA -0.13 0.08 0.27 -0.75 4.76 4.23 1av3A1 ASN 24 HB2 -0.08 0.11 -0.13 -0.04 2.88 2.74 1av3A1 ASN 24 HB3 -0.26 -0.04 0.11 -0.04 2.79 2.56 1av3A1 ASN 24 HD21 -0.33 -0.00 0.01 -0.04 7.03 6.66 1av3A1 ASN 24 HD22 -0.75 -0.09 0.03 -0.04 7.74 6.89 1av3A1 LYS 25 H 0.04 0.03 -0.39 -0.55 8.42 7.55 1av3A1 LYS 25 HA 0.03 0.09 0.49 -0.75 4.32 4.17 1av3A1 LYS 25 HB2 0.11 -0.11 -0.21 -0.04 1.87 1.62 1av3A1 LYS 25 HB3 0.05 -0.04 -0.21 -0.04 1.79 1.56 1av3A1 LYS 25 HG2 0.03 -0.06 -0.30 -0.04 1.46 1.08 1av3A1 LYS 25 HG3 0.04 0.16 -0.32 -0.04 1.46 1.30 1av3A1 LYS 25 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1av3A1 LYS 25 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1av3A1 LYS 25 HE2 0.06 0.15 -0.02 -0.04 2.99 3.14 1av3A1 LYS 25 HE3 0.06 -0.13 -0.05 -0.04 2.99 2.83 1av3A1 CYS 26 H 0.03 0.24 0.03 -0.55 8.50 8.25 1av3A1 CYS 26 HA 0.02 0.17 0.54 -0.75 4.58 4.56 1av3A1 CYS 26 HB2 0.02 -0.20 -0.21 -0.04 2.97 2.54 1av3A1 CYS 26 HB3 0.02 -0.02 -0.17 -0.04 2.97 2.76 1av3A1 VAL 27 H 0.02 0.39 0.11 -0.55 8.24 8.21 1av3A1 VAL 27 HA 0.03 0.20 0.61 -0.75 4.13 4.22 1av3A1 VAL 27 HB 0.02 0.04 -0.03 -0.04 2.12 2.10 1av3A1 VAL 27 HG13 0.02 0.01 -0.01 -0.04 0.97 0.96 1av3A1 VAL 27 HG23 0.03 0.04 -0.36 -0.04 0.95 0.61