============================================================================= 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 5.687 -3.638 -4.331 -99.200 -91.000 HIS 10 0.900 9.788 -2.341 2.963 -99.200 -91.000 PHE 22 1.000 -5.628 -8.770 -0.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1av3A18 CYS 1 HA 0.01 0.05 0.12 -0.75 4.58 4.00 1av3A18 CYS 1 HB2 0.01 0.03 0.04 -0.04 2.97 3.00 1av3A18 CYS 1 HB3 0.01 -0.01 0.06 -0.04 2.97 2.99 1av3A18 ARG 2 H 0.01 0.45 0.15 -0.55 8.46 8.53 1av3A18 ARG 2 HA 0.01 0.08 0.53 -0.75 4.34 4.20 1av3A18 ARG 2 HB2 0.01 -0.04 -0.06 -0.04 1.90 1.77 1av3A18 ARG 2 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 1av3A18 ARG 2 HG2 0.01 0.02 -0.03 -0.04 1.67 1.64 1av3A18 ARG 2 HG3 0.02 0.15 0.01 -0.04 1.67 1.81 1av3A18 ARG 2 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 1av3A18 ARG 2 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.09 1av3A18 ILE 3 H 0.00 0.12 0.11 -0.55 8.25 7.94 1av3A18 ILE 3 HA 0.00 0.17 0.33 -0.75 4.18 3.93 1av3A18 ILE 3 HB 0.00 0.03 0.10 -0.04 1.89 1.99 1av3A18 ILE 3 HG12 0.00 0.06 0.10 -0.04 1.49 1.60 1av3A18 ILE 3 HG13 0.00 -0.11 0.04 -0.04 1.21 1.10 1av3A18 ILE 3 HG23 0.00 0.04 0.04 -0.04 0.93 0.97 1av3A18 ILE 3 HD13 0.00 0.02 -0.03 -0.04 0.88 0.82 1av3A18 ASN 5 H 0.01 0.38 -0.24 -0.55 8.53 8.14 1av3A18 ASN 5 HA 0.02 0.05 0.20 -0.75 4.76 4.28 1av3A18 ASN 5 HB2 0.00 -0.00 0.07 -0.04 2.88 2.91 1av3A18 ASN 5 HB3 0.01 0.02 0.07 -0.04 2.79 2.84 1av3A18 ASN 5 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 1av3A18 ASN 5 HD22 -0.00 -0.00 -0.06 -0.04 7.74 7.64 1av3A18 GLN 6 H -0.00 0.28 -0.51 -0.55 8.47 7.69 1av3A18 GLN 6 HA -0.01 0.06 0.45 -0.75 4.36 4.11 1av3A18 GLN 6 HB2 -0.00 0.07 0.03 -0.04 2.15 2.21 1av3A18 GLN 6 HB3 -0.00 -0.01 -0.00 -0.04 2.02 1.96 1av3A18 GLN 6 HG2 0.01 0.02 -0.06 -0.04 2.40 2.33 1av3A18 GLN 6 HG3 -0.00 0.03 -0.00 -0.04 2.39 2.38 1av3A18 GLN 6 HE21 0.00 0.01 -0.02 -0.04 6.97 6.91 1av3A18 GLN 6 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1av3A18 LYS 7 H -0.03 0.11 0.20 -0.55 8.42 8.15 1av3A18 LYS 7 HA -0.12 0.24 0.56 -0.75 4.32 4.25 1av3A18 LYS 7 HB2 -0.05 -0.01 0.20 -0.04 1.87 1.96 1av3A18 LYS 7 HB3 -0.03 -0.07 0.23 -0.04 1.79 1.88 1av3A18 LYS 7 HG2 -0.05 -0.08 0.02 -0.04 1.46 1.32 1av3A18 LYS 7 HG3 -0.35 0.04 -0.17 -0.04 1.46 0.94 1av3A18 LYS 7 HD2 -0.17 0.24 0.05 -0.04 1.69 1.77 1av3A18 LYS 7 HD3 -0.07 -0.08 0.04 -0.04 1.68 1.52 1av3A18 LYS 7 HE2 -0.04 -0.07 -0.01 -0.04 2.99 2.84 1av3A18 LYS 7 HE3 -0.30 -0.08 -0.04 -0.04 2.99 2.53 1av3A18 CYS 8 H -0.16 0.34 0.15 -0.55 8.50 8.29 1av3A18 CYS 8 HA 0.00 0.07 0.74 -0.75 4.58 4.63 1av3A18 CYS 8 HB2 0.04 0.12 -0.03 -0.04 2.97 3.06 1av3A18 CYS 8 HB3 0.01 -0.01 -0.22 -0.04 2.97 2.70 1av3A18 PHE 9 H 0.36 0.15 0.07 -0.55 8.34 8.36 1av3A18 PHE 9 HA 0.05 0.17 0.62 -0.75 4.62 4.70 1av3A18 PHE 9 HB2 0.07 -0.11 0.08 -0.04 3.15 3.14 1av3A18 PHE 9 HB3 0.09 0.00 0.08 -0.04 3.06 3.19 1av3A18 PHE 9 HD2 0.03 -0.01 0.04 -0.04 7.28 7.29 1av3A18 PHE 9 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 1av3A18 PHE 9 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1av3A18 GLN 10 H 0.19 0.19 0.11 -0.55 8.47 8.41 1av3A18 GLN 10 HA 0.03 0.10 0.25 -0.75 4.36 3.99 1av3A18 GLN 10 HB2 0.03 -0.02 -0.02 -0.04 2.15 2.11 1av3A18 GLN 10 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 1av3A18 GLN 10 HG2 0.11 -0.06 0.10 -0.04 2.40 2.52 1av3A18 GLN 10 HG3 0.03 0.02 0.03 -0.04 2.39 2.43 1av3A18 GLN 10 HE21 -0.02 0.43 -0.14 -0.04 6.97 7.20 1av3A18 GLN 10 HE22 -0.02 -0.08 0.04 -0.04 7.69 7.59 1av3A18 HIS 11 H 0.33 -0.11 -0.82 -0.55 8.41 7.26 1av3A18 HIS 11 HA 0.03 0.18 0.67 -0.75 4.63 4.76 1av3A18 HIS 11 HB2 0.04 -0.10 0.06 -0.04 3.26 3.22 1av3A18 HIS 11 HB3 0.02 0.05 -0.03 -0.04 3.20 3.20 1av3A18 HIS 11 HD2 0.07 -0.11 -0.08 -0.04 6.97 6.81 1av3A18 HIS 11 HE1 0.00 0.02 -0.02 -0.04 7.75 7.70 1av3A18 LEU 12 H 0.23 -0.03 -0.08 -0.55 8.37 7.94 1av3A18 LEU 12 HA 0.08 0.19 0.62 -0.75 4.35 4.49 1av3A18 LEU 12 HB2 0.09 0.03 0.15 -0.04 1.64 1.87 1av3A18 LEU 12 HB3 0.08 0.02 0.05 -0.04 1.64 1.75 1av3A18 LEU 12 HG 0.29 -0.06 0.17 -0.04 1.64 2.00 1av3A18 LEU 12 HD13 0.21 0.02 0.11 -0.04 0.93 1.24 1av3A18 LEU 12 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 1av3A18 ASP 13 H 0.06 0.45 -0.49 -0.55 8.40 7.87 1av3A18 ASP 13 HA 0.04 0.04 0.36 -0.75 4.63 4.32 1av3A18 ASP 13 HB2 0.01 -0.05 -0.32 -0.04 2.71 2.31 1av3A18 ASP 13 HB3 0.02 -0.02 -0.22 -0.04 2.70 2.44 1av3A18 ASP 14 H 0.04 0.44 -0.04 -0.55 8.40 8.30 1av3A18 ASP 14 HA 0.02 0.19 0.48 -0.75 4.63 4.57 1av3A18 ASP 14 HB2 0.03 -0.00 0.15 -0.04 2.71 2.84 1av3A18 ASP 14 HB3 0.04 0.00 -0.02 -0.04 2.70 2.67 1av3A18 CYS 15 H 0.02 0.06 -0.82 -0.55 8.50 7.21 1av3A18 CYS 15 HA 0.01 0.15 0.47 -0.75 4.58 4.46 1av3A18 CYS 15 HB2 0.00 -0.20 -0.06 -0.04 2.97 2.67 1av3A18 CYS 15 HB3 0.00 -0.06 0.11 -0.04 2.97 2.98 1av3A18 CYS 16 H 0.01 0.60 0.26 -0.55 8.50 8.82 1av3A18 CYS 16 HA 0.01 0.16 0.47 -0.75 4.58 4.47 1av3A18 CYS 16 HB2 0.00 0.24 -0.02 -0.04 2.97 3.15 1av3A18 CYS 16 HB3 0.00 -0.08 0.00 -0.04 2.97 2.86 1av3A18 SER 17 H 0.00 -0.01 -0.07 -0.55 8.46 7.84 1av3A18 SER 17 HA 0.00 0.20 0.48 -0.75 4.49 4.42 1av3A18 SER 17 HB2 -0.00 0.09 0.07 -0.04 3.95 4.07 1av3A18 SER 17 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 1av3A18 ARG 18 H 0.00 -0.06 -1.00 -0.55 8.46 6.85 1av3A18 ARG 18 HA 0.01 0.14 0.15 -0.75 4.34 3.88 1av3A18 ARG 18 HB2 0.00 0.02 -0.53 -0.04 1.90 1.36 1av3A18 ARG 18 HB3 0.00 -0.03 0.13 -0.04 1.80 1.86 1av3A18 ARG 18 HG2 0.01 0.13 0.01 -0.04 1.67 1.78 1av3A18 ARG 18 HG3 0.00 -0.06 -0.01 -0.04 1.67 1.56 1av3A18 ARG 18 HD2 0.00 -0.09 0.07 -0.04 3.22 3.17 1av3A18 ARG 18 HD3 0.01 0.02 0.19 -0.04 3.22 3.39 1av3A18 LYS 19 H -0.00 -0.13 -0.57 -0.55 8.42 7.16 1av3A18 LYS 19 HA -0.01 0.22 0.77 -0.75 4.32 4.54 1av3A18 LYS 19 HB2 -0.01 -0.08 -0.13 -0.04 1.87 1.61 1av3A18 LYS 19 HB3 -0.01 -0.02 -0.19 -0.04 1.79 1.53 1av3A18 LYS 19 HG2 -0.01 -0.00 -0.03 -0.04 1.46 1.37 1av3A18 LYS 19 HG3 -0.01 0.18 -0.35 -0.04 1.46 1.24 1av3A18 LYS 19 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.61 1av3A18 LYS 19 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.50 1av3A18 LYS 19 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1av3A18 LYS 19 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1av3A18 CYS 20 H -0.01 0.30 0.04 -0.55 8.50 8.28 1av3A18 CYS 20 HA -0.01 0.10 0.87 -0.75 4.58 4.79 1av3A18 CYS 20 HB2 -0.00 -0.06 -0.18 -0.04 2.97 2.69 1av3A18 CYS 20 HB3 -0.03 0.22 -0.23 -0.04 2.97 2.89 1av3A18 ASN 21 H -0.02 0.39 0.01 -0.55 8.53 8.36 1av3A18 ASN 21 HA -0.07 0.15 0.47 -0.75 4.76 4.55 1av3A18 ASN 21 HB2 -0.13 -0.10 0.15 -0.04 2.88 2.76 1av3A18 ASN 21 HB3 -0.04 0.08 -0.01 -0.04 2.79 2.77 1av3A18 ASN 21 HD21 0.01 0.17 -0.27 -0.04 7.03 6.89 1av3A18 ASN 21 HD22 0.08 -0.07 -0.19 -0.04 7.74 7.52 1av3A18 ARG 22 H -0.25 0.16 0.14 -0.55 8.46 7.96 1av3A18 ARG 22 HA -0.15 0.11 0.39 -0.75 4.34 3.94 1av3A18 ARG 22 HB2 -0.36 0.05 0.06 -0.04 1.90 1.60 1av3A18 ARG 22 HB3 -0.26 0.04 0.14 -0.04 1.80 1.67 1av3A18 ARG 22 HG2 -0.53 -0.02 0.11 -0.04 1.67 1.19 1av3A18 ARG 22 HG3 -1.63 -0.05 0.00 -0.04 1.67 -0.05 1av3A18 ARG 22 HD2 -0.76 0.01 -0.01 -0.04 3.22 2.43 1av3A18 ARG 22 HD3 -0.78 0.03 -0.05 -0.04 3.22 2.38 1av3A18 PHE 23 H -0.29 0.05 -0.34 -0.55 8.34 7.21 1av3A18 PHE 23 HA -0.03 0.17 0.55 -0.75 4.62 4.56 1av3A18 PHE 23 HB2 -0.04 -0.03 -0.03 -0.04 3.15 3.01 1av3A18 PHE 23 HB3 -0.04 0.06 0.10 -0.04 3.06 3.13 1av3A18 PHE 23 HD2 -0.02 0.05 -0.06 -0.04 7.28 7.21 1av3A18 PHE 23 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1av3A18 PHE 23 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 1av3A18 ASN 24 H -0.04 0.26 -0.72 -0.55 8.53 7.49 1av3A18 ASN 24 HA -0.10 0.11 0.29 -0.75 4.76 4.31 1av3A18 ASN 24 HB2 -0.16 0.10 -0.29 -0.04 2.88 2.49 1av3A18 ASN 24 HB3 -0.61 -0.08 0.01 -0.04 2.79 2.07 1av3A18 ASN 24 HD21 0.01 0.03 -0.20 -0.04 7.03 6.84 1av3A18 ASN 24 HD22 0.05 -0.03 -0.00 -0.04 7.74 7.72 1av3A18 LYS 25 H -0.02 0.02 -0.30 -0.55 8.42 7.56 1av3A18 LYS 25 HA -0.06 0.14 0.46 -0.75 4.32 4.10 1av3A18 LYS 25 HB2 0.10 -0.17 -0.20 -0.04 1.87 1.56 1av3A18 LYS 25 HB3 0.03 -0.04 -0.12 -0.04 1.79 1.62 1av3A18 LYS 25 HG2 -0.03 0.05 -0.17 -0.04 1.46 1.27 1av3A18 LYS 25 HG3 0.01 0.21 -0.29 -0.04 1.46 1.35 1av3A18 LYS 25 HD2 0.03 -0.09 -0.04 -0.04 1.69 1.56 1av3A18 LYS 25 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 1av3A18 LYS 25 HE2 -0.03 0.05 0.05 -0.04 2.99 3.02 1av3A18 LYS 25 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1av3A18 CYS 26 H -0.01 0.10 -0.10 -0.55 8.50 7.94 1av3A18 CYS 26 HA -0.01 0.19 0.60 -0.75 4.58 4.61 1av3A18 CYS 26 HB2 -0.00 -0.28 0.88 -0.04 2.97 3.53 1av3A18 CYS 26 HB3 0.00 -0.17 -0.15 -0.04 2.97 2.61 1av3A18 VAL 27 H -0.00 0.26 0.07 -0.55 8.24 8.02 1av3A18 VAL 27 HA 0.01 0.18 0.57 -0.75 4.13 4.13 1av3A18 VAL 27 HB -0.00 0.06 -0.05 -0.04 2.12 2.09 1av3A18 VAL 27 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.91 1av3A18 VAL 27 HG23 -0.01 -0.00 -0.42 -0.04 0.95 0.47