============================================================================= 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 7.558 -3.550 0.379 -99.200 -91.000 HIS 10 0.900 9.195 -1.456 4.704 -99.200 -91.000 PHE 22 1.000 -5.252 -9.542 -0.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1av3A19 CYS 1 HA 0.01 0.07 0.19 -0.75 4.58 4.09 1av3A19 CYS 1 HB2 0.00 0.04 0.09 -0.04 2.97 3.06 1av3A19 CYS 1 HB3 0.00 -0.02 0.08 -0.04 2.97 2.99 1av3A19 ARG 2 H 0.01 0.57 0.09 -0.55 8.46 8.58 1av3A19 ARG 2 HA 0.01 0.09 0.48 -0.75 4.34 4.17 1av3A19 ARG 2 HB2 0.01 0.03 -0.42 -0.04 1.90 1.48 1av3A19 ARG 2 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.73 1av3A19 ARG 2 HG2 0.01 0.08 -0.07 -0.04 1.67 1.65 1av3A19 ARG 2 HG3 0.02 -0.02 -0.07 -0.04 1.67 1.56 1av3A19 ARG 2 HD2 0.01 -0.12 0.05 -0.04 3.22 3.12 1av3A19 ARG 2 HD3 0.01 0.04 -0.01 -0.04 3.22 3.23 1av3A19 ILE 3 H 0.01 0.11 0.10 -0.55 8.25 7.92 1av3A19 ILE 3 HA 0.00 0.21 0.44 -0.75 4.18 4.08 1av3A19 ILE 3 HB 0.01 0.03 0.10 -0.04 1.89 1.98 1av3A19 ILE 3 HG12 0.01 0.08 0.06 -0.04 1.49 1.60 1av3A19 ILE 3 HG13 0.01 -0.10 0.11 -0.04 1.21 1.19 1av3A19 ILE 3 HG23 0.01 0.04 0.02 -0.04 0.93 0.95 1av3A19 ILE 3 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 1av3A19 ASN 5 H 0.01 0.38 -0.33 -0.55 8.53 8.04 1av3A19 ASN 5 HA 0.02 0.06 0.20 -0.75 4.76 4.29 1av3A19 ASN 5 HB2 0.02 0.01 0.04 -0.04 2.88 2.91 1av3A19 ASN 5 HB3 0.01 -0.02 0.05 -0.04 2.79 2.78 1av3A19 ASN 5 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.93 1av3A19 ASN 5 HD22 0.01 0.01 -0.11 -0.04 7.74 7.61 1av3A19 GLN 6 H 0.02 0.30 -1.00 -0.55 8.47 7.25 1av3A19 GLN 6 HA 0.02 0.02 0.37 -0.75 4.36 4.02 1av3A19 GLN 6 HB2 0.02 -0.04 0.08 -0.04 2.15 2.17 1av3A19 GLN 6 HB3 0.02 0.03 0.20 -0.04 2.02 2.22 1av3A19 GLN 6 HG2 0.02 -0.04 -0.08 -0.04 2.40 2.26 1av3A19 GLN 6 HG3 0.03 0.10 -0.41 -0.04 2.39 2.06 1av3A19 GLN 6 HE21 0.02 -0.01 0.02 -0.04 6.97 6.95 1av3A19 GLN 6 HE22 0.03 0.15 -0.04 -0.04 7.69 7.79 1av3A19 LYS 7 H 0.03 0.08 0.24 -0.55 8.42 8.22 1av3A19 LYS 7 HA 0.06 0.23 0.64 -0.75 4.32 4.50 1av3A19 LYS 7 HB2 0.04 -0.03 0.22 -0.04 1.87 2.06 1av3A19 LYS 7 HB3 0.03 -0.07 0.25 -0.04 1.79 1.96 1av3A19 LYS 7 HG2 0.03 -0.09 0.04 -0.04 1.46 1.41 1av3A19 LYS 7 HG3 0.05 0.02 -0.07 -0.04 1.46 1.42 1av3A19 LYS 7 HD2 0.06 0.26 0.03 -0.04 1.69 2.00 1av3A19 LYS 7 HD3 0.06 -0.06 0.04 -0.04 1.68 1.67 1av3A19 LYS 7 HE2 0.03 -0.07 0.02 -0.04 2.99 2.92 1av3A19 LYS 7 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.90 1av3A19 CYS 8 H 0.06 0.31 0.28 -0.55 8.50 8.61 1av3A19 CYS 8 HA 0.08 0.09 0.80 -0.75 4.58 4.81 1av3A19 CYS 8 HB2 0.05 0.16 0.03 -0.04 2.97 3.17 1av3A19 CYS 8 HB3 0.04 -0.05 -0.11 -0.04 2.97 2.81 1av3A19 PHE 9 H 0.19 0.20 0.10 -0.55 8.34 8.29 1av3A19 PHE 9 HA 0.04 0.17 0.64 -0.75 4.62 4.72 1av3A19 PHE 9 HB2 0.02 0.11 0.07 -0.04 3.15 3.31 1av3A19 PHE 9 HB3 0.04 -0.07 0.12 -0.04 3.06 3.11 1av3A19 PHE 9 HD2 0.04 0.05 0.05 -0.04 7.28 7.39 1av3A19 PHE 9 HE2 -0.14 0.07 0.02 -0.04 7.38 7.29 1av3A19 PHE 9 HZ -0.07 0.06 0.01 -0.04 7.32 7.28 1av3A19 GLN 10 H -0.61 0.17 0.12 -0.55 8.47 7.60 1av3A19 GLN 10 HA -0.22 0.17 0.28 -0.75 4.36 3.83 1av3A19 GLN 10 HB2 -0.74 -0.07 0.07 -0.04 2.15 1.37 1av3A19 GLN 10 HB3 -0.27 0.05 0.04 -0.04 2.02 1.79 1av3A19 GLN 10 HG2 -0.13 0.08 0.08 -0.04 2.40 2.39 1av3A19 GLN 10 HG3 -0.16 -0.03 0.09 -0.04 2.39 2.26 1av3A19 GLN 10 HE21 -0.04 0.24 -0.11 -0.04 6.97 7.02 1av3A19 GLN 10 HE22 -0.01 -0.09 -0.06 -0.04 7.69 7.49 1av3A19 HIS 11 H -1.04 -0.06 -0.38 -0.55 8.41 6.39 1av3A19 HIS 11 HA -0.13 0.19 0.67 -0.75 4.63 4.60 1av3A19 HIS 11 HB2 0.23 -0.07 0.03 -0.04 3.26 3.42 1av3A19 HIS 11 HB3 0.06 0.04 -0.01 -0.04 3.20 3.25 1av3A19 HIS 11 HD2 -0.67 -0.12 -0.08 -0.04 6.97 6.06 1av3A19 HIS 11 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 1av3A19 LEU 12 H 0.20 -0.11 -0.23 -0.55 8.37 7.69 1av3A19 LEU 12 HA 0.10 0.18 0.54 -0.75 4.35 4.42 1av3A19 LEU 12 HB2 0.21 -0.16 0.23 -0.04 1.64 1.89 1av3A19 LEU 12 HB3 0.11 0.05 0.13 -0.04 1.64 1.89 1av3A19 LEU 12 HG 0.40 -0.12 -0.02 -0.04 1.64 1.86 1av3A19 LEU 12 HD13 0.10 0.00 0.03 -0.04 0.93 1.02 1av3A19 LEU 12 HD23 0.11 0.04 -0.08 -0.04 0.89 0.92 1av3A19 ASP 13 H 0.01 0.47 -0.52 -0.55 8.40 7.81 1av3A19 ASP 13 HA 0.01 -0.03 0.40 -0.75 4.63 4.26 1av3A19 ASP 13 HB2 -0.02 -0.14 -0.26 -0.04 2.71 2.25 1av3A19 ASP 13 HB3 -0.04 -0.01 -0.21 -0.04 2.70 2.40 1av3A19 ASP 14 H 0.03 0.24 0.15 -0.55 8.40 8.27 1av3A19 ASP 14 HA 0.02 0.18 0.53 -0.75 4.63 4.60 1av3A19 ASP 14 HB2 0.02 -0.03 0.05 -0.04 2.71 2.70 1av3A19 ASP 14 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 1av3A19 CYS 15 H 0.01 -0.02 -0.27 -0.55 8.50 7.67 1av3A19 CYS 15 HA 0.01 0.08 0.24 -0.75 4.58 4.16 1av3A19 CYS 15 HB2 -0.00 -0.21 -0.14 -0.04 2.97 2.58 1av3A19 CYS 15 HB3 0.00 0.06 0.02 -0.04 2.97 3.01 1av3A19 CYS 16 H 0.00 0.53 0.21 -0.55 8.50 8.69 1av3A19 CYS 16 HA 0.00 0.13 0.45 -0.75 4.58 4.41 1av3A19 CYS 16 HB2 0.00 0.28 0.10 -0.04 2.97 3.31 1av3A19 CYS 16 HB3 -0.00 -0.09 0.05 -0.04 2.97 2.89 1av3A19 SER 17 H -0.00 0.07 -0.11 -0.55 8.46 7.88 1av3A19 SER 17 HA -0.01 0.15 0.44 -0.75 4.49 4.32 1av3A19 SER 17 HB2 -0.01 0.01 0.08 -0.04 3.95 3.98 1av3A19 SER 17 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 1av3A19 ARG 18 H -0.00 0.07 -1.05 -0.55 8.46 6.92 1av3A19 ARG 18 HA -0.01 0.10 0.02 -0.75 4.34 3.70 1av3A19 ARG 18 HB2 -0.01 0.03 -0.49 -0.04 1.90 1.38 1av3A19 ARG 18 HB3 -0.02 -0.04 0.12 -0.04 1.80 1.82 1av3A19 ARG 18 HG2 -0.01 -0.08 0.05 -0.04 1.67 1.58 1av3A19 ARG 18 HG3 -0.01 0.20 0.05 -0.04 1.67 1.87 1av3A19 ARG 18 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.06 1av3A19 ARG 18 HD3 -0.00 -0.05 0.00 -0.04 3.22 3.13 1av3A19 LYS 19 H -0.01 -0.06 -0.63 -0.55 8.42 7.16 1av3A19 LYS 19 HA -0.03 0.21 0.72 -0.75 4.32 4.46 1av3A19 LYS 19 HB2 -0.02 -0.09 -0.02 -0.04 1.87 1.70 1av3A19 LYS 19 HB3 -0.02 -0.04 -0.14 -0.04 1.79 1.55 1av3A19 LYS 19 HG2 -0.03 -0.01 -0.08 -0.04 1.46 1.31 1av3A19 LYS 19 HG3 -0.02 0.21 -0.33 -0.04 1.46 1.29 1av3A19 LYS 19 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.55 1av3A19 LYS 19 HD3 -0.02 -0.08 -0.05 -0.04 1.68 1.50 1av3A19 LYS 19 HE2 -0.02 0.13 -0.02 -0.04 2.99 3.04 1av3A19 LYS 19 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1av3A19 CYS 20 H -0.04 0.33 -0.01 -0.55 8.50 8.24 1av3A19 CYS 20 HA 0.00 0.15 0.71 -0.75 4.58 4.69 1av3A19 CYS 20 HB2 -0.05 0.05 -0.16 -0.04 2.97 2.77 1av3A19 CYS 20 HB3 0.00 0.10 -0.42 -0.04 2.97 2.61 1av3A19 ASN 21 H 0.01 0.44 0.04 -0.55 8.53 8.47 1av3A19 ASN 21 HA -0.00 0.11 0.35 -0.75 4.76 4.46 1av3A19 ASN 21 HB2 -0.02 -0.10 0.16 -0.04 2.88 2.88 1av3A19 ASN 21 HB3 -0.02 0.07 0.03 -0.04 2.79 2.82 1av3A19 ASN 21 HD21 -0.10 0.02 -0.03 -0.04 7.03 6.88 1av3A19 ASN 21 HD22 -0.02 0.04 -0.06 -0.04 7.74 7.66 1av3A19 ARG 22 H 0.06 0.17 0.15 -0.55 8.46 8.28 1av3A19 ARG 22 HA 0.08 0.14 0.44 -0.75 4.34 4.25 1av3A19 ARG 22 HB2 0.16 0.05 0.08 -0.04 1.90 2.16 1av3A19 ARG 22 HB3 0.08 0.04 0.14 -0.04 1.80 2.02 1av3A19 ARG 22 HG2 0.05 0.01 0.10 -0.04 1.67 1.79 1av3A19 ARG 22 HG3 0.21 -0.10 0.05 -0.04 1.67 1.79 1av3A19 ARG 22 HD2 0.38 0.03 -0.07 -0.04 3.22 3.52 1av3A19 ARG 22 HD3 0.12 0.02 0.01 -0.04 3.22 3.33 1av3A19 PHE 23 H 0.28 0.02 -0.43 -0.55 8.34 7.65 1av3A19 PHE 23 HA 0.02 0.18 0.54 -0.75 4.62 4.61 1av3A19 PHE 23 HB2 0.01 -0.05 0.01 -0.04 3.15 3.07 1av3A19 PHE 23 HB3 0.02 0.06 0.07 -0.04 3.06 3.17 1av3A19 PHE 23 HD2 0.01 -0.07 -0.16 -0.04 7.28 7.03 1av3A19 PHE 23 HE2 0.01 0.01 -0.03 -0.04 7.38 7.32 1av3A19 PHE 23 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1av3A19 ASN 24 H 0.14 0.22 -0.78 -0.55 8.53 7.57 1av3A19 ASN 24 HA 0.09 0.10 0.24 -0.75 4.76 4.44 1av3A19 ASN 24 HB2 0.09 0.09 -0.22 -0.04 2.88 2.80 1av3A19 ASN 24 HB3 0.14 -0.01 0.09 -0.04 2.79 2.96 1av3A19 ASN 24 HD21 0.08 -0.03 -0.31 -0.04 7.03 6.73 1av3A19 ASN 24 HD22 0.11 -0.03 -0.01 -0.04 7.74 7.77 1av3A19 LYS 25 H 0.11 -0.01 -0.41 -0.55 8.42 7.55 1av3A19 LYS 25 HA 0.06 0.15 0.57 -0.75 4.32 4.35 1av3A19 LYS 25 HB2 0.13 -0.15 -0.16 -0.04 1.87 1.65 1av3A19 LYS 25 HB3 0.06 -0.00 -0.10 -0.04 1.79 1.70 1av3A19 LYS 25 HG2 0.07 0.03 -0.06 -0.04 1.46 1.46 1av3A19 LYS 25 HG3 0.11 0.17 -0.20 -0.04 1.46 1.50 1av3A19 LYS 25 HD2 0.13 -0.06 -0.01 -0.04 1.69 1.70 1av3A19 LYS 25 HD3 0.07 -0.08 0.03 -0.04 1.68 1.66 1av3A19 LYS 25 HE2 0.05 -0.01 0.08 -0.04 2.99 3.07 1av3A19 LYS 25 HE3 0.06 -0.06 0.02 -0.04 2.99 2.97 1av3A19 CYS 26 H 0.03 0.26 -0.25 -0.55 8.50 8.00 1av3A19 CYS 26 HA 0.01 0.18 0.50 -0.75 4.58 4.52 1av3A19 CYS 26 HB2 0.02 -0.20 0.44 -0.04 2.97 3.19 1av3A19 CYS 26 HB3 0.01 -0.01 -0.25 -0.04 2.97 2.67 1av3A19 VAL 27 H -0.00 0.41 0.08 -0.55 8.24 8.19 1av3A19 VAL 27 HA -0.01 0.19 0.57 -0.75 4.13 4.12 1av3A19 VAL 27 HB -0.01 0.03 -0.03 -0.04 2.12 2.06 1av3A19 VAL 27 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 1av3A19 VAL 27 HG23 -0.02 0.02 -0.33 -0.04 0.95 0.59