============================================================================= 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 6.618 -3.086 -4.403 -99.200 -91.000 HIS 10 0.900 9.128 -3.085 1.882 -99.200 -91.000 PHE 22 1.000 -5.194 -9.053 -0.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1av3A20 CYS 1 HA 0.01 0.07 0.16 -0.75 4.58 4.06 1av3A20 CYS 1 HB2 0.01 0.01 0.04 -0.04 2.97 2.99 1av3A20 CYS 1 HB3 0.01 -0.01 0.07 -0.04 2.97 2.99 1av3A20 ARG 2 H 0.01 0.56 0.19 -0.55 8.46 8.67 1av3A20 ARG 2 HA 0.01 0.08 0.48 -0.75 4.34 4.16 1av3A20 ARG 2 HB2 0.01 -0.03 -0.19 -0.04 1.90 1.65 1av3A20 ARG 2 HB3 0.01 -0.01 0.00 -0.04 1.80 1.76 1av3A20 ARG 2 HG2 0.01 0.06 -0.02 -0.04 1.67 1.68 1av3A20 ARG 2 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 1av3A20 ARG 2 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.16 1av3A20 ARG 2 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 1av3A20 ILE 3 H 0.00 0.12 0.11 -0.55 8.25 7.94 1av3A20 ILE 3 HA 0.00 0.20 0.45 -0.75 4.18 4.08 1av3A20 ILE 3 HB -0.00 0.04 0.10 -0.04 1.89 1.98 1av3A20 ILE 3 HG12 0.00 0.05 0.10 -0.04 1.49 1.60 1av3A20 ILE 3 HG13 -0.00 -0.10 0.08 -0.04 1.21 1.14 1av3A20 ILE 3 HG23 0.00 0.04 0.02 -0.04 0.93 0.95 1av3A20 ILE 3 HD13 -0.00 0.02 -0.01 -0.04 0.88 0.84 1av3A20 ASN 5 H 0.00 0.15 -0.50 -0.55 8.53 7.63 1av3A20 ASN 5 HA -0.00 0.15 0.20 -0.75 4.76 4.35 1av3A20 ASN 5 HB2 -0.02 0.00 0.07 -0.04 2.88 2.89 1av3A20 ASN 5 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.77 1av3A20 ASN 5 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.89 1av3A20 ASN 5 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 1av3A20 GLN 6 H -0.01 0.30 -0.35 -0.55 8.47 7.86 1av3A20 GLN 6 HA -0.01 0.09 0.53 -0.75 4.36 4.21 1av3A20 GLN 6 HB2 -0.00 0.19 0.12 -0.04 2.15 2.41 1av3A20 GLN 6 HB3 -0.00 0.06 -0.10 -0.04 2.02 1.94 1av3A20 GLN 6 HG2 -0.00 0.01 0.07 -0.04 2.40 2.43 1av3A20 GLN 6 HG3 -0.00 -0.02 -0.03 -0.04 2.39 2.30 1av3A20 GLN 6 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 1av3A20 GLN 6 HE22 0.01 0.02 0.02 -0.04 7.69 7.69 1av3A20 LYS 7 H -0.02 0.10 0.19 -0.55 8.42 8.13 1av3A20 LYS 7 HA -0.08 0.28 0.57 -0.75 4.32 4.33 1av3A20 LYS 7 HB2 -0.05 0.01 0.18 -0.04 1.87 1.97 1av3A20 LYS 7 HB3 -0.03 -0.07 0.22 -0.04 1.79 1.87 1av3A20 LYS 7 HG2 -0.06 -0.05 0.02 -0.04 1.46 1.33 1av3A20 LYS 7 HG3 -0.12 -0.06 -0.16 -0.04 1.46 1.08 1av3A20 LYS 7 HD2 -0.34 0.19 0.00 -0.04 1.69 1.50 1av3A20 LYS 7 HD3 -0.14 0.03 0.08 -0.04 1.68 1.61 1av3A20 LYS 7 HE2 -0.22 0.02 -0.02 -0.04 2.99 2.73 1av3A20 LYS 7 HE3 -0.13 -0.06 -0.02 -0.04 2.99 2.75 1av3A20 CYS 8 H -0.12 0.55 0.24 -0.55 8.50 8.63 1av3A20 CYS 8 HA 0.00 0.09 0.74 -0.75 4.58 4.66 1av3A20 CYS 8 HB2 0.02 -0.07 -0.06 -0.04 2.97 2.82 1av3A20 CYS 8 HB3 -0.00 0.04 -0.22 -0.04 2.97 2.76 1av3A20 PHE 9 H 0.21 0.20 0.09 -0.55 8.34 8.29 1av3A20 PHE 9 HA -0.01 0.14 0.66 -0.75 4.62 4.66 1av3A20 PHE 9 HB2 0.06 0.05 0.14 -0.04 3.15 3.37 1av3A20 PHE 9 HB3 0.14 -0.11 0.01 -0.04 3.06 3.07 1av3A20 PHE 9 HD2 0.08 -0.01 0.02 -0.04 7.28 7.32 1av3A20 PHE 9 HE2 0.04 0.02 -0.03 -0.04 7.38 7.38 1av3A20 PHE 9 HZ 0.03 0.02 -0.03 -0.04 7.32 7.30 1av3A20 GLN 10 H -0.07 0.22 0.12 -0.55 8.47 8.19 1av3A20 GLN 10 HA -0.06 0.07 0.23 -0.75 4.36 3.85 1av3A20 GLN 10 HB2 -0.14 0.05 0.04 -0.04 2.15 2.05 1av3A20 GLN 10 HB3 -0.13 0.10 0.10 -0.04 2.02 2.05 1av3A20 GLN 10 HG2 -1.03 -0.02 -0.10 -0.04 2.40 1.21 1av3A20 GLN 10 HG3 -0.29 0.05 -0.02 -0.04 2.39 2.08 1av3A20 GLN 10 HE21 -0.10 0.04 0.04 -0.04 6.97 6.92 1av3A20 GLN 10 HE22 -0.02 0.03 0.05 -0.04 7.69 7.70 1av3A20 HIS 11 H -0.27 -0.03 -0.50 -0.55 8.41 7.06 1av3A20 HIS 11 HA 0.03 0.11 0.42 -0.75 4.63 4.43 1av3A20 HIS 11 HB2 0.03 -0.02 -0.03 -0.04 3.26 3.21 1av3A20 HIS 11 HB3 0.01 0.04 0.01 -0.04 3.20 3.22 1av3A20 HIS 11 HD2 0.11 -0.01 -0.00 -0.04 6.97 7.02 1av3A20 HIS 11 HE1 0.03 0.03 -0.02 -0.04 7.75 7.75 1av3A20 LEU 12 H 0.17 0.12 -0.33 -0.55 8.37 7.78 1av3A20 LEU 12 HA 0.06 0.19 0.72 -0.75 4.35 4.57 1av3A20 LEU 12 HB2 0.06 0.03 0.05 -0.04 1.64 1.74 1av3A20 LEU 12 HB3 0.06 0.03 -0.07 -0.04 1.64 1.63 1av3A20 LEU 12 HG 0.20 0.01 0.15 -0.04 1.64 1.97 1av3A20 LEU 12 HD13 0.12 -0.00 0.08 -0.04 0.93 1.09 1av3A20 LEU 12 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1av3A20 ASP 13 H 0.04 0.27 -0.24 -0.55 8.40 7.93 1av3A20 ASP 13 HA 0.03 -0.02 0.30 -0.75 4.63 4.19 1av3A20 ASP 13 HB2 0.01 0.14 -0.01 -0.04 2.71 2.81 1av3A20 ASP 13 HB3 0.01 0.06 0.07 -0.04 2.70 2.80 1av3A20 ASP 14 H 0.04 0.24 0.27 -0.55 8.40 8.40 1av3A20 ASP 14 HA 0.03 0.18 0.51 -0.75 4.63 4.59 1av3A20 ASP 14 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 1av3A20 ASP 14 HB3 0.05 0.05 0.06 -0.04 2.70 2.81 1av3A20 CYS 15 H 0.02 -0.02 -0.39 -0.55 8.50 7.56 1av3A20 CYS 15 HA 0.01 0.12 0.40 -0.75 4.58 4.36 1av3A20 CYS 15 HB2 0.01 -0.18 -0.14 -0.04 2.97 2.62 1av3A20 CYS 15 HB3 0.00 -0.05 0.03 -0.04 2.97 2.91 1av3A20 CYS 16 H 0.01 0.59 0.23 -0.55 8.50 8.77 1av3A20 CYS 16 HA 0.01 0.17 0.49 -0.75 4.58 4.50 1av3A20 CYS 16 HB2 0.00 0.29 0.00 -0.04 2.97 3.23 1av3A20 CYS 16 HB3 0.00 -0.09 0.01 -0.04 2.97 2.85 1av3A20 SER 17 H 0.00 0.00 -0.08 -0.55 8.46 7.84 1av3A20 SER 17 HA 0.00 0.20 0.47 -0.75 4.49 4.41 1av3A20 SER 17 HB2 0.00 0.07 0.10 -0.04 3.95 4.08 1av3A20 SER 17 HB3 0.00 0.04 0.07 -0.04 3.93 4.00 1av3A20 ARG 18 H 0.01 0.16 -1.15 -0.55 8.46 6.93 1av3A20 ARG 18 HA 0.01 0.09 0.08 -0.75 4.34 3.76 1av3A20 ARG 18 HB2 0.01 -0.01 0.11 -0.04 1.90 1.96 1av3A20 ARG 18 HB3 0.01 0.10 -0.12 -0.04 1.80 1.75 1av3A20 ARG 18 HG2 0.00 -0.01 -0.50 -0.04 1.67 1.12 1av3A20 ARG 18 HG3 0.00 0.07 -0.09 -0.04 1.67 1.61 1av3A20 ARG 18 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1av3A20 ARG 18 HD3 0.00 0.00 -0.05 -0.04 3.22 3.14 1av3A20 LYS 19 H 0.00 -0.09 -0.67 -0.55 8.42 7.10 1av3A20 LYS 19 HA -0.00 0.19 0.74 -0.75 4.32 4.50 1av3A20 LYS 19 HB2 0.00 -0.05 -0.08 -0.04 1.87 1.70 1av3A20 LYS 19 HB3 -0.00 -0.06 -0.13 -0.04 1.79 1.55 1av3A20 LYS 19 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 1av3A20 LYS 19 HG3 -0.00 0.21 -0.25 -0.04 1.46 1.38 1av3A20 LYS 19 HD2 0.00 0.13 -0.03 -0.04 1.69 1.75 1av3A20 LYS 19 HD3 0.00 -0.11 -0.04 -0.04 1.68 1.50 1av3A20 LYS 19 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1av3A20 LYS 19 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.87 1av3A20 CYS 20 H -0.01 0.30 -0.00 -0.55 8.50 8.24 1av3A20 CYS 20 HA -0.01 0.15 0.77 -0.75 4.58 4.74 1av3A20 CYS 20 HB2 -0.03 -0.01 -0.10 -0.04 2.97 2.80 1av3A20 CYS 20 HB3 -0.04 0.13 -0.27 -0.04 2.97 2.74 1av3A20 ASN 21 H 0.01 0.43 0.03 -0.55 8.53 8.46 1av3A20 ASN 21 HA -0.03 0.10 0.36 -0.75 4.76 4.44 1av3A20 ASN 21 HB2 0.05 -0.11 0.16 -0.04 2.88 2.94 1av3A20 ASN 21 HB3 0.05 0.08 0.03 -0.04 2.79 2.91 1av3A20 ASN 21 HD21 0.17 0.03 -0.02 -0.04 7.03 7.17 1av3A20 ASN 21 HD22 0.18 0.04 -0.07 -0.04 7.74 7.85 1av3A20 ARG 22 H -0.14 0.17 0.15 -0.55 8.46 8.08 1av3A20 ARG 22 HA -0.18 0.14 0.44 -0.75 4.34 3.99 1av3A20 ARG 22 HB2 -0.36 0.05 0.11 -0.04 1.90 1.66 1av3A20 ARG 22 HB3 -0.24 0.02 0.15 -0.04 1.80 1.69 1av3A20 ARG 22 HG2 -0.57 -0.09 0.10 -0.04 1.67 1.07 1av3A20 ARG 22 HG3 -1.86 0.06 -0.19 -0.04 1.67 -0.36 1av3A20 ARG 22 HD2 -0.52 0.02 -0.01 -0.04 3.22 2.67 1av3A20 ARG 22 HD3 -0.43 0.03 -0.00 -0.04 3.22 2.77 1av3A20 PHE 23 H -0.08 0.03 -0.36 -0.55 8.34 7.37 1av3A20 PHE 23 HA -0.04 0.18 0.54 -0.75 4.62 4.55 1av3A20 PHE 23 HB2 -0.04 -0.02 -0.01 -0.04 3.15 3.04 1av3A20 PHE 23 HB3 -0.04 0.06 0.10 -0.04 3.06 3.14 1av3A20 PHE 23 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.22 1av3A20 PHE 23 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 1av3A20 PHE 23 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 1av3A20 ASN 24 H -0.06 0.24 -0.79 -0.55 8.53 7.37 1av3A20 ASN 24 HA -0.11 0.08 0.27 -0.75 4.76 4.25 1av3A20 ASN 24 HB2 -0.15 0.11 -0.07 -0.04 2.88 2.73 1av3A20 ASN 24 HB3 -0.38 -0.04 0.11 -0.04 2.79 2.44 1av3A20 ASN 24 HD21 -0.03 -0.07 -0.44 -0.04 7.03 6.44 1av3A20 ASN 24 HD22 -0.05 0.03 -0.03 -0.04 7.74 7.65 1av3A20 LYS 25 H 0.01 0.01 -0.39 -0.55 8.42 7.49 1av3A20 LYS 25 HA -0.04 0.17 0.52 -0.75 4.32 4.22 1av3A20 LYS 25 HB2 0.08 -0.17 -0.17 -0.04 1.87 1.57 1av3A20 LYS 25 HB3 0.01 0.03 -0.12 -0.04 1.79 1.68 1av3A20 LYS 25 HG2 -0.02 0.00 -0.17 -0.04 1.46 1.23 1av3A20 LYS 25 HG3 0.00 0.17 -0.27 -0.04 1.46 1.32 1av3A20 LYS 25 HD2 -0.03 0.01 0.04 -0.04 1.69 1.67 1av3A20 LYS 25 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.58 1av3A20 LYS 25 HE2 -0.10 -0.03 -0.00 -0.04 2.99 2.81 1av3A20 LYS 25 HE3 0.02 0.09 -0.02 -0.04 2.99 3.04 1av3A20 CYS 26 H -0.01 0.33 -0.09 -0.55 8.50 8.18 1av3A20 CYS 26 HA -0.00 0.18 0.52 -0.75 4.58 4.52 1av3A20 CYS 26 HB2 -0.00 -0.12 -0.01 -0.04 2.97 2.80 1av3A20 CYS 26 HB3 0.00 -0.17 -0.26 -0.04 2.97 2.49 1av3A20 VAL 27 H 0.00 0.33 0.06 -0.55 8.24 8.08 1av3A20 VAL 27 HA 0.01 0.21 0.61 -0.75 4.13 4.21 1av3A20 VAL 27 HB 0.00 0.05 -0.05 -0.04 2.12 2.08 1av3A20 VAL 27 HG13 0.01 0.01 -0.02 -0.04 0.97 0.94 1av3A20 VAL 27 HG23 0.01 0.03 -0.40 -0.04 0.95 0.56