============================================================================= 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 6.738 -4.521 -0.317 -99.200 -91.000 HIS 10 0.900 10.211 -1.447 3.335 -99.200 -91.000 PHE 22 1.000 -5.494 -8.614 0.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1av3A4 CYS 1 HA 0.01 0.08 0.17 -0.75 4.58 4.08 1av3A4 CYS 1 HB2 0.01 0.03 0.03 -0.04 2.97 2.99 1av3A4 CYS 1 HB3 0.01 -0.01 0.06 -0.04 2.97 2.98 1av3A4 ARG 2 H 0.01 0.50 0.14 -0.55 8.46 8.56 1av3A4 ARG 2 HA 0.01 0.07 0.54 -0.75 4.34 4.21 1av3A4 ARG 2 HB2 0.02 -0.04 -0.23 -0.04 1.90 1.61 1av3A4 ARG 2 HB3 0.02 0.01 -0.03 -0.04 1.80 1.76 1av3A4 ARG 2 HG2 0.01 0.00 -0.02 -0.04 1.67 1.63 1av3A4 ARG 2 HG3 0.02 0.10 -0.03 -0.04 1.67 1.72 1av3A4 ARG 2 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 1av3A4 ARG 2 HD3 0.02 -0.01 -0.11 -0.04 3.22 3.09 1av3A4 ILE 3 H 0.01 0.12 0.12 -0.55 8.25 7.95 1av3A4 ILE 3 HA 0.01 0.17 0.36 -0.75 4.18 3.96 1av3A4 ILE 3 HB 0.01 0.02 0.10 -0.04 1.89 1.98 1av3A4 ILE 3 HG12 0.01 0.07 0.08 -0.04 1.49 1.61 1av3A4 ILE 3 HG13 0.01 -0.10 0.10 -0.04 1.21 1.18 1av3A4 ILE 3 HG23 0.01 0.04 0.04 -0.04 0.93 0.97 1av3A4 ILE 3 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 1av3A4 ASN 5 H 0.02 0.32 -0.39 -0.55 8.53 7.94 1av3A4 ASN 5 HA 0.03 0.07 0.20 -0.75 4.76 4.30 1av3A4 ASN 5 HB2 0.00 0.00 0.06 -0.04 2.88 2.90 1av3A4 ASN 5 HB3 0.00 -0.03 0.04 -0.04 2.79 2.77 1av3A4 ASN 5 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 1av3A4 ASN 5 HD22 -0.00 -0.00 -0.07 -0.04 7.74 7.62 1av3A4 GLN 6 H 0.02 0.34 -0.53 -0.55 8.47 7.75 1av3A4 GLN 6 HA 0.02 0.04 0.46 -0.75 4.36 4.13 1av3A4 GLN 6 HB2 0.02 0.02 0.07 -0.04 2.15 2.22 1av3A4 GLN 6 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 1av3A4 GLN 6 HG2 0.02 0.06 -0.08 -0.04 2.40 2.36 1av3A4 GLN 6 HG3 0.02 -0.01 0.05 -0.04 2.39 2.41 1av3A4 GLN 6 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 1av3A4 GLN 6 HE22 0.01 0.01 0.00 -0.04 7.69 7.68 1av3A4 LYS 7 H 0.03 0.10 0.23 -0.55 8.42 8.22 1av3A4 LYS 7 HA 0.06 0.19 0.56 -0.75 4.32 4.38 1av3A4 LYS 7 HB2 0.03 -0.07 0.24 -0.04 1.87 2.03 1av3A4 LYS 7 HB3 0.05 -0.02 0.13 -0.04 1.79 1.90 1av3A4 LYS 7 HG2 0.05 0.01 0.10 -0.04 1.46 1.58 1av3A4 LYS 7 HG3 0.04 -0.06 0.07 -0.04 1.46 1.47 1av3A4 LYS 7 HD2 0.09 0.20 0.06 -0.04 1.69 1.99 1av3A4 LYS 7 HD3 0.08 0.06 0.02 -0.04 1.68 1.80 1av3A4 LYS 7 HE2 0.05 -0.04 0.00 -0.04 2.99 2.97 1av3A4 LYS 7 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.93 1av3A4 CYS 8 H 0.07 0.34 0.24 -0.55 8.50 8.61 1av3A4 CYS 8 HA 0.09 0.05 0.76 -0.75 4.58 4.73 1av3A4 CYS 8 HB2 0.05 0.15 0.08 -0.04 2.97 3.22 1av3A4 CYS 8 HB3 0.04 0.02 -0.18 -0.04 2.97 2.81 1av3A4 PHE 9 H 0.20 0.14 0.08 -0.55 8.34 8.22 1av3A4 PHE 9 HA 0.03 0.19 0.59 -0.75 4.62 4.68 1av3A4 PHE 9 HB2 0.03 0.12 0.07 -0.04 3.15 3.33 1av3A4 PHE 9 HB3 0.06 -0.22 0.05 -0.04 3.06 2.91 1av3A4 PHE 9 HD2 0.08 -0.04 0.03 -0.04 7.28 7.30 1av3A4 PHE 9 HE2 0.02 0.06 0.02 -0.04 7.38 7.44 1av3A4 PHE 9 HZ 0.01 0.05 0.03 -0.04 7.32 7.37 1av3A4 GLN 10 H -1.39 0.17 0.10 -0.55 8.47 6.81 1av3A4 GLN 10 HA -0.21 0.14 0.30 -0.75 4.36 3.84 1av3A4 GLN 10 HB2 -0.51 -0.08 0.12 -0.04 2.15 1.64 1av3A4 GLN 10 HB3 -0.23 0.06 -0.00 -0.04 2.02 1.81 1av3A4 GLN 10 HG2 -0.28 0.01 0.03 -0.04 2.40 2.13 1av3A4 GLN 10 HG3 -0.27 0.11 0.03 -0.04 2.39 2.22 1av3A4 GLN 10 HE21 -0.68 0.03 0.05 -0.04 6.97 6.33 1av3A4 GLN 10 HE22 -0.52 0.01 0.04 -0.04 7.69 7.18 1av3A4 HIS 11 H 0.43 -0.01 -0.22 -0.55 8.41 8.06 1av3A4 HIS 11 HA 0.06 0.18 0.56 -0.75 4.63 4.67 1av3A4 HIS 11 HB2 0.31 -0.06 0.03 -0.04 3.26 3.50 1av3A4 HIS 11 HB3 0.11 0.06 -0.01 -0.04 3.20 3.31 1av3A4 HIS 11 HD2 0.20 -0.11 -0.01 -0.04 6.97 6.99 1av3A4 HIS 11 HE1 0.05 0.02 -0.01 -0.04 7.75 7.77 1av3A4 LEU 12 H 0.34 -0.13 -0.41 -0.55 8.37 7.62 1av3A4 LEU 12 HA 0.10 0.19 0.53 -0.75 4.35 4.42 1av3A4 LEU 12 HB2 0.20 -0.32 0.22 -0.04 1.64 1.70 1av3A4 LEU 12 HB3 0.10 0.07 0.19 -0.04 1.64 1.96 1av3A4 LEU 12 HG 0.19 -0.11 -0.06 -0.04 1.64 1.62 1av3A4 LEU 12 HD13 0.04 0.01 0.02 -0.04 0.93 0.96 1av3A4 LEU 12 HD23 0.06 0.04 -0.07 -0.04 0.89 0.88 1av3A4 ASP 13 H 0.05 0.37 -0.95 -0.55 8.40 7.33 1av3A4 ASP 13 HA 0.02 0.00 0.34 -0.75 4.63 4.24 1av3A4 ASP 13 HB2 -0.03 0.18 -0.06 -0.04 2.71 2.76 1av3A4 ASP 13 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 1av3A4 ASP 14 H 0.03 0.48 0.10 -0.55 8.40 8.47 1av3A4 ASP 14 HA 0.02 0.18 0.53 -0.75 4.63 4.60 1av3A4 ASP 14 HB2 0.02 -0.03 0.09 -0.04 2.71 2.75 1av3A4 ASP 14 HB3 0.03 -0.00 -0.02 -0.04 2.70 2.67 1av3A4 CYS 15 H 0.01 0.01 -0.32 -0.55 8.50 7.65 1av3A4 CYS 15 HA 0.01 0.15 0.44 -0.75 4.58 4.43 1av3A4 CYS 15 HB2 0.01 -0.25 -0.03 -0.04 2.97 2.66 1av3A4 CYS 15 HB3 0.01 0.03 0.13 -0.04 2.97 3.09 1av3A4 CYS 16 H 0.01 0.62 0.29 -0.55 8.50 8.88 1av3A4 CYS 16 HA 0.00 0.16 0.49 -0.75 4.58 4.48 1av3A4 CYS 16 HB2 0.01 0.20 -0.06 -0.04 2.97 3.08 1av3A4 CYS 16 HB3 0.00 -0.06 -0.01 -0.04 2.97 2.86 1av3A4 SER 17 H 0.00 0.02 -0.05 -0.55 8.46 7.89 1av3A4 SER 17 HA 0.00 0.16 0.52 -0.75 4.49 4.42 1av3A4 SER 17 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 1av3A4 SER 17 HB3 0.00 0.00 0.07 -0.04 3.93 3.96 1av3A4 ARG 18 H 0.00 -0.02 -0.78 -0.55 8.46 7.10 1av3A4 ARG 18 HA -0.00 0.08 0.09 -0.75 4.34 3.75 1av3A4 ARG 18 HB2 -0.01 0.12 -0.32 -0.04 1.90 1.65 1av3A4 ARG 18 HB3 -0.01 -0.05 0.17 -0.04 1.80 1.87 1av3A4 ARG 18 HG2 -0.00 -0.06 -0.04 -0.04 1.67 1.53 1av3A4 ARG 18 HG3 -0.00 0.11 -0.03 -0.04 1.67 1.71 1av3A4 ARG 18 HD2 0.00 -0.09 -0.56 -0.04 3.22 2.53 1av3A4 ARG 18 HD3 -0.00 -0.04 -0.18 -0.04 3.22 2.95 1av3A4 LYS 19 H -0.00 -0.02 -0.35 -0.55 8.42 7.49 1av3A4 LYS 19 HA -0.02 0.18 0.70 -0.75 4.32 4.42 1av3A4 LYS 19 HB2 -0.00 -0.03 -0.16 -0.04 1.87 1.64 1av3A4 LYS 19 HB3 -0.01 -0.08 -0.16 -0.04 1.79 1.51 1av3A4 LYS 19 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.37 1av3A4 LYS 19 HG3 -0.01 0.24 -0.34 -0.04 1.46 1.30 1av3A4 LYS 19 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 1av3A4 LYS 19 HD3 -0.01 -0.09 -0.07 -0.04 1.68 1.47 1av3A4 LYS 19 HE2 -0.01 0.08 -0.03 -0.04 2.99 2.98 1av3A4 LYS 19 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.88 1av3A4 CYS 20 H -0.04 0.28 -0.03 -0.55 8.50 8.17 1av3A4 CYS 20 HA 0.00 0.16 0.79 -0.75 4.58 4.78 1av3A4 CYS 20 HB2 -0.06 -0.03 -0.16 -0.04 2.97 2.67 1av3A4 CYS 20 HB3 -0.03 0.19 -0.32 -0.04 2.97 2.77 1av3A4 ASN 21 H 0.03 0.40 0.02 -0.55 8.53 8.43 1av3A4 ASN 21 HA -0.04 0.10 0.37 -0.75 4.76 4.44 1av3A4 ASN 21 HB2 0.08 -0.11 0.12 -0.04 2.88 2.93 1av3A4 ASN 21 HB3 0.07 0.05 0.02 -0.04 2.79 2.88 1av3A4 ASN 21 HD21 0.12 0.07 -0.12 -0.04 7.03 7.06 1av3A4 ASN 21 HD22 0.11 -0.06 -0.06 -0.04 7.74 7.69 1av3A4 ARG 22 H -0.18 0.16 0.15 -0.55 8.46 8.04 1av3A4 ARG 22 HA -0.21 0.11 0.40 -0.75 4.34 3.88 1av3A4 ARG 22 HB2 -0.39 0.05 0.11 -0.04 1.90 1.63 1av3A4 ARG 22 HB3 -0.27 0.03 0.15 -0.04 1.80 1.67 1av3A4 ARG 22 HG2 -0.94 -0.16 0.06 -0.04 1.67 0.59 1av3A4 ARG 22 HG3 -1.71 0.05 -0.13 -0.04 1.67 -0.16 1av3A4 ARG 22 HD2 -0.21 -0.00 0.05 -0.04 3.22 3.03 1av3A4 ARG 22 HD3 -0.23 0.02 0.01 -0.04 3.22 2.98 1av3A4 PHE 23 H -0.11 0.01 -0.59 -0.55 8.34 7.10 1av3A4 PHE 23 HA 0.01 0.17 0.54 -0.75 4.62 4.59 1av3A4 PHE 23 HB2 0.00 -0.01 -0.04 -0.04 3.15 3.06 1av3A4 PHE 23 HB3 0.01 0.05 0.09 -0.04 3.06 3.18 1av3A4 PHE 23 HD2 0.00 0.02 -0.03 -0.04 7.28 7.23 1av3A4 PHE 23 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 1av3A4 PHE 23 HZ 0.00 0.02 -0.02 -0.04 7.32 7.27 1av3A4 ASN 24 H -0.01 0.26 -0.66 -0.55 8.53 7.58 1av3A4 ASN 24 HA 0.01 0.10 0.26 -0.75 4.76 4.38 1av3A4 ASN 24 HB2 0.14 0.11 -0.08 -0.04 2.88 3.01 1av3A4 ASN 24 HB3 0.24 -0.10 0.03 -0.04 2.79 2.92 1av3A4 ASN 24 HD21 0.08 0.02 -0.04 -0.04 7.03 7.05 1av3A4 ASN 24 HD22 0.11 0.01 -0.36 -0.04 7.74 7.45 1av3A4 LYS 25 H 0.09 0.04 -0.34 -0.55 8.42 7.66 1av3A4 LYS 25 HA 0.06 0.03 0.59 -0.75 4.32 4.25 1av3A4 LYS 25 HB2 0.13 -0.12 -0.19 -0.04 1.87 1.64 1av3A4 LYS 25 HB3 0.06 -0.02 -0.14 -0.04 1.79 1.65 1av3A4 LYS 25 HG2 0.05 -0.01 -0.15 -0.04 1.46 1.30 1av3A4 LYS 25 HG3 0.09 0.15 -0.28 -0.04 1.46 1.38 1av3A4 LYS 25 HD2 0.04 -0.05 -0.03 -0.04 1.69 1.62 1av3A4 LYS 25 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 1av3A4 LYS 25 HE2 0.02 0.08 0.10 -0.04 2.99 3.15 1av3A4 LYS 25 HE3 0.03 -0.03 0.03 -0.04 2.99 2.97 1av3A4 CYS 26 H 0.04 0.29 -0.11 -0.55 8.50 8.17 1av3A4 CYS 26 HA 0.02 0.17 0.53 -0.75 4.58 4.55 1av3A4 CYS 26 HB2 0.02 -0.18 -0.00 -0.04 2.97 2.77 1av3A4 CYS 26 HB3 0.02 -0.05 -0.22 -0.04 2.97 2.68 1av3A4 VAL 27 H 0.01 0.41 0.09 -0.55 8.24 8.21 1av3A4 VAL 27 HA 0.03 0.19 0.58 -0.75 4.13 4.17 1av3A4 VAL 27 HB 0.01 0.04 -0.06 -0.04 2.12 2.07 1av3A4 VAL 27 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 1av3A4 VAL 27 HG23 0.03 0.03 -0.38 -0.04 0.95 0.58