============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 25 1.000 8.839 3.592 3.906 -99.200 -91.000 HIS 34 0.900 -0.637 2.164 6.339 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xswA7 GLY 1 HA2 0.01 -0.04 0.21 -0.51 4.01 3.68 1xswA7 GLY 1 HA3 0.01 -0.03 0.14 -0.51 4.01 3.62 1xswA7 VAL 2 H 0.01 0.28 0.09 -0.55 8.24 8.07 1xswA7 VAL 2 HA 0.01 0.12 0.85 -0.75 4.13 4.35 1xswA7 VAL 2 HB -0.01 -0.07 0.04 -0.04 2.12 2.04 1xswA7 VAL 2 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.92 1xswA7 VAL 2 HG23 0.00 0.02 -0.24 -0.04 0.95 0.69 1xswA7 GLU 3 H 0.01 0.18 0.15 -0.55 8.60 8.39 1xswA7 GLU 3 HA -0.00 0.30 1.01 -0.75 4.29 4.85 1xswA7 GLU 3 HB2 0.04 -0.03 0.01 -0.04 2.09 2.06 1xswA7 GLU 3 HB3 0.07 -0.03 0.10 -0.04 1.99 2.09 1xswA7 GLU 3 HG2 0.10 0.09 -0.03 -0.04 2.34 2.45 1xswA7 GLU 3 HG3 0.04 -0.09 -0.45 -0.04 2.34 1.80 1xswA7 ILE 4 H 0.02 0.16 0.16 -0.55 8.25 8.04 1xswA7 ILE 4 HA 0.01 0.13 0.82 -0.75 4.18 4.39 1xswA7 ILE 4 HB 0.00 0.07 -0.10 -0.04 1.89 1.83 1xswA7 ILE 4 HG12 -0.01 0.03 -0.15 -0.04 1.49 1.31 1xswA7 ILE 4 HG13 -0.01 -0.10 -0.09 -0.04 1.21 0.97 1xswA7 ILE 4 HG23 -0.01 -0.00 -0.35 -0.04 0.93 0.52 1xswA7 ILE 4 HD13 0.00 0.04 -0.51 -0.04 0.88 0.38 1xswA7 ASN 5 H 0.01 0.19 0.10 -0.55 8.53 8.28 1xswA7 ASN 5 HA 0.02 0.25 1.04 -0.75 4.76 5.32 1xswA7 ASN 5 HB2 0.01 -0.00 0.17 -0.04 2.88 3.02 1xswA7 ASN 5 HB3 0.01 0.00 0.06 -0.04 2.79 2.83 1xswA7 ASN 5 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 1xswA7 ASN 5 HD22 0.02 0.01 -0.04 -0.04 7.74 7.68 1xswA7 VAL 6 H 0.01 0.04 0.26 -0.55 8.24 8.00 1xswA7 VAL 6 HA 0.01 0.16 0.83 -0.75 4.13 4.38 1xswA7 VAL 6 HB 0.01 -0.04 -0.13 -0.04 2.12 1.92 1xswA7 VAL 6 HG13 0.00 0.03 -0.05 -0.04 0.97 0.91 1xswA7 VAL 6 HG23 0.00 0.08 -0.36 -0.04 0.95 0.64 1xswA7 LYS 7 H 0.00 0.14 0.13 -0.55 8.42 8.14 1xswA7 LYS 7 HA 0.00 0.31 0.52 -0.75 4.32 4.39 1xswA7 LYS 7 HB2 0.00 -0.01 0.16 -0.04 1.87 1.98 1xswA7 LYS 7 HB3 0.00 -0.04 0.16 -0.04 1.79 1.87 1xswA7 LYS 7 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.33 1xswA7 LYS 7 HG3 0.00 0.06 0.07 -0.04 1.46 1.56 1xswA7 LYS 7 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1xswA7 LYS 7 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 1xswA7 LYS 7 HE2 -0.00 -0.01 -0.16 -0.04 2.99 2.78 1xswA7 LYS 7 HE3 -0.00 -0.01 -0.17 -0.04 2.99 2.77 1xswA7 CYS 8 H 0.00 0.21 0.06 -0.55 8.50 8.22 1xswA7 CYS 8 HA -0.00 0.17 0.74 -0.75 4.58 4.73 1xswA7 CYS 8 HB2 -0.00 0.09 -0.20 -0.04 2.97 2.83 1xswA7 CYS 8 HB3 0.00 0.01 -0.22 -0.04 2.97 2.73 1xswA7 SER 9 H -0.00 0.26 0.05 -0.55 8.46 8.22 1xswA7 SER 9 HA -0.00 0.07 0.76 -0.75 4.49 4.56 1xswA7 SER 9 HB2 -0.00 -0.00 -0.07 -0.04 3.95 3.83 1xswA7 SER 9 HB3 -0.00 0.03 -0.04 -0.04 3.93 3.87 1xswA7 GLY 10 H -0.01 0.07 -0.08 -0.55 8.43 7.87 1xswA7 GLY 10 HA2 -0.01 0.03 0.38 -0.51 4.01 3.89 1xswA7 GLY 10 HA3 -0.01 0.11 0.38 -0.51 4.01 3.97 1xswA7 SER 11 H -0.02 0.14 0.17 -0.55 8.46 8.20 1xswA7 SER 11 HA -0.03 0.04 0.43 -0.75 4.49 4.18 1xswA7 SER 11 HB2 -0.05 -0.09 0.22 -0.04 3.95 3.99 1xswA7 SER 11 HB3 -0.04 0.03 0.22 -0.04 3.93 4.10 1xswA7 PRO 12 HA -0.03 0.07 0.36 -0.51 4.44 4.33 1xswA7 PRO 12 HB2 -0.01 0.08 -0.07 -0.04 2.28 2.23 1xswA7 PRO 12 HB3 -0.01 0.05 0.10 -0.04 2.02 2.11 1xswA7 PRO 12 HG2 -0.01 0.06 0.05 -0.04 2.03 2.08 1xswA7 PRO 12 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1xswA7 PRO 12 HD2 -0.02 0.04 -0.03 -0.04 3.68 3.64 1xswA7 PRO 12 HD3 -0.03 0.05 0.19 -0.04 3.65 3.82 1xswA7 GLN 13 H -0.02 0.29 -0.80 -0.55 8.47 7.40 1xswA7 GLN 13 HA -0.01 0.10 0.73 -0.75 4.36 4.43 1xswA7 GLN 13 HB2 -0.01 0.03 0.13 -0.04 2.15 2.26 1xswA7 GLN 13 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1xswA7 GLN 13 HG2 -0.00 -0.04 0.10 -0.04 2.40 2.42 1xswA7 GLN 13 HG3 -0.00 -0.03 0.18 -0.04 2.39 2.49 1xswA7 GLN 13 HE21 -0.00 -0.05 0.09 -0.04 6.97 6.97 1xswA7 GLN 13 HE22 -0.00 0.00 0.03 -0.04 7.69 7.68 1xswA7 CYS 14 H -0.02 0.51 -0.26 -0.55 8.50 8.18 1xswA7 CYS 14 HA -0.01 0.09 0.59 -0.75 4.58 4.50 1xswA7 CYS 14 HB2 -0.02 -0.06 0.00 -0.04 2.97 2.85 1xswA7 CYS 14 HB3 -0.03 0.07 -0.01 -0.04 2.97 2.96 1xswA7 LEU 15 H -0.01 0.14 -0.23 -0.55 8.37 7.72 1xswA7 LEU 15 HA 0.00 0.06 0.34 -0.75 4.35 4.00 1xswA7 LEU 15 HB2 0.01 0.03 -0.10 -0.04 1.64 1.54 1xswA7 LEU 15 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 1xswA7 LEU 15 HG -0.01 -0.06 0.07 -0.04 1.64 1.60 1xswA7 LEU 15 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1xswA7 LEU 15 HD23 -0.01 -0.06 0.06 -0.04 0.89 0.84 1xswA7 LYS 16 H -0.00 0.10 -0.28 -0.55 8.42 7.68 1xswA7 LYS 16 HA 0.00 0.06 0.39 -0.75 4.32 4.02 1xswA7 LYS 16 HB2 -0.00 0.04 0.08 -0.04 1.87 1.95 1xswA7 LYS 16 HB3 -0.00 0.02 -0.06 -0.04 1.79 1.71 1xswA7 LYS 16 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 1xswA7 LYS 16 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 1xswA7 LYS 16 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1xswA7 LYS 16 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1xswA7 LYS 16 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1xswA7 LYS 16 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 1xswA7 PRO 17 HA -0.00 0.03 0.28 -0.51 4.44 4.24 1xswA7 PRO 17 HB2 -0.00 0.08 -0.16 -0.04 2.28 2.16 1xswA7 PRO 17 HB3 0.00 -0.06 -0.09 -0.04 2.02 1.83 1xswA7 PRO 17 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 1xswA7 PRO 17 HG3 -0.00 -0.00 0.02 -0.04 2.03 2.01 1xswA7 PRO 17 HD2 -0.00 -0.13 -0.53 -0.04 3.68 2.98 1xswA7 PRO 17 HD3 -0.00 0.02 0.07 -0.04 3.65 3.70 1xswA7 CYS 18 H -0.00 0.31 -0.84 -0.55 8.50 7.42 1xswA7 CYS 18 HA -0.01 0.03 0.44 -0.75 4.58 4.28 1xswA7 CYS 18 HB2 -0.01 0.27 0.07 -0.04 2.97 3.26 1xswA7 CYS 18 HB3 -0.01 0.08 0.15 -0.04 2.97 3.15 1xswA7 LYS 19 H -0.00 0.40 -0.61 -0.55 8.42 7.66 1xswA7 LYS 19 HA 0.00 0.00 0.56 -0.75 4.32 4.12 1xswA7 LYS 19 HB2 0.00 0.21 0.21 -0.04 1.87 2.25 1xswA7 LYS 19 HB3 0.00 -0.07 0.08 -0.04 1.79 1.76 1xswA7 LYS 19 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.38 1xswA7 LYS 19 HG3 0.00 0.06 0.09 -0.04 1.46 1.57 1xswA7 LYS 19 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 1xswA7 LYS 19 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1xswA7 LYS 19 HE2 0.00 0.02 0.02 -0.04 2.99 3.00 1xswA7 LYS 19 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 1xswA7 ASP 20 H -0.00 0.13 0.09 -0.55 8.40 8.08 1xswA7 ASP 20 HA -0.00 0.20 0.72 -0.75 4.63 4.80 1xswA7 ASP 20 HB2 -0.00 0.03 -0.12 -0.04 2.71 2.58 1xswA7 ASP 20 HB3 -0.00 -0.02 0.04 -0.04 2.70 2.67 1xswA7 ALA 21 H -0.00 0.18 0.12 -0.55 8.40 8.15 1xswA7 ALA 21 HA -0.00 0.21 0.69 -0.75 4.34 4.48 1xswA7 ALA 21 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1xswA7 GLY 22 H -0.00 0.00 -0.15 -0.55 8.43 7.73 1xswA7 GLY 22 HA2 -0.00 0.05 0.22 -0.51 4.01 3.77 1xswA7 GLY 22 HA3 -0.00 0.21 0.83 -0.51 4.01 4.53 1xswA7 MET 23 H -0.01 -0.09 -0.05 -0.55 8.47 7.77 1xswA7 MET 23 HA -0.01 0.01 0.53 -0.75 4.52 4.30 1xswA7 MET 23 HB2 -0.04 0.03 -0.53 -0.04 2.15 1.58 1xswA7 MET 23 HB3 -0.02 -0.07 -0.12 -0.04 2.03 1.78 1xswA7 MET 23 HG2 -0.02 0.02 0.11 -0.04 2.63 2.70 1xswA7 MET 23 HG3 -0.03 0.07 -0.17 -0.04 2.56 2.38 1xswA7 MET 23 HE3 -0.01 0.02 -0.14 -0.04 2.10 1.92 1xswA7 ARG 24 H 0.01 0.21 0.29 -0.55 8.46 8.42 1xswA7 ARG 24 HA 0.03 0.21 0.90 -0.75 4.34 4.73 1xswA7 ARG 24 HB2 0.03 0.06 -0.11 -0.04 1.90 1.84 1xswA7 ARG 24 HB3 0.05 -0.01 0.05 -0.04 1.80 1.85 1xswA7 ARG 24 HG2 0.08 -0.02 -0.00 -0.04 1.67 1.68 1xswA7 ARG 24 HG3 0.18 -0.04 0.03 -0.04 1.67 1.79 1xswA7 ARG 24 HD2 0.05 -0.13 0.09 -0.04 3.22 3.19 1xswA7 ARG 24 HD3 0.03 0.18 0.05 -0.04 3.22 3.44 1xswA7 PHE 25 H 0.12 0.07 0.08 -0.55 8.34 8.05 1xswA7 PHE 25 HA -0.01 -0.10 0.38 -0.75 4.62 4.14 1xswA7 PHE 25 HB2 -0.02 0.05 -0.35 -0.04 3.15 2.79 1xswA7 PHE 25 HB3 -0.02 0.06 0.19 -0.04 3.06 3.26 1xswA7 PHE 25 HD2 0.00 0.01 -0.02 -0.04 7.28 7.23 1xswA7 PHE 25 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1xswA7 PHE 25 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.26 1xswA7 GLY 26 H -0.38 0.01 0.01 -0.55 8.43 7.52 1xswA7 GLY 26 HA2 0.02 -0.11 0.35 -0.51 4.01 3.76 1xswA7 GLY 26 HA3 -0.03 0.36 0.70 -0.51 4.01 4.53 1xswA7 LYS 27 H -0.01 0.06 0.12 -0.55 8.42 8.04 1xswA7 LYS 27 HA -0.07 -0.02 0.39 -0.75 4.32 3.87 1xswA7 LYS 27 HB2 -0.02 0.02 0.11 -0.04 1.87 1.93 1xswA7 LYS 27 HB3 -0.05 -0.01 0.15 -0.04 1.79 1.85 1xswA7 LYS 27 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.42 1xswA7 LYS 27 HG3 -0.00 -0.02 0.09 -0.04 1.46 1.49 1xswA7 LYS 27 HD2 0.07 -0.06 -0.16 -0.04 1.69 1.50 1xswA7 LYS 27 HD3 -0.00 0.02 -0.28 -0.04 1.68 1.38 1xswA7 LYS 27 HE2 0.05 0.01 -0.04 -0.04 2.99 2.96 1xswA7 LYS 27 HE3 -0.14 0.03 -0.11 -0.04 2.99 2.73 1xswA7 CYS 28 H -0.02 0.08 0.18 -0.55 8.50 8.18 1xswA7 CYS 28 HA 0.01 0.20 0.75 -0.75 4.58 4.79 1xswA7 CYS 28 HB2 -0.00 0.09 -0.07 -0.04 2.97 2.95 1xswA7 CYS 28 HB3 -0.02 -0.05 -0.24 -0.04 2.97 2.62 1xswA7 MET 29 H 0.00 0.56 0.22 -0.55 8.47 8.70 1xswA7 MET 29 HA -0.01 0.07 0.86 -0.75 4.52 4.68 1xswA7 MET 29 HB2 -0.01 0.00 0.01 -0.04 2.15 2.11 1xswA7 MET 29 HB3 -0.01 0.02 -0.09 -0.04 2.03 1.91 1xswA7 MET 29 HG2 0.00 0.33 0.20 -0.04 2.63 3.12 1xswA7 MET 29 HG3 -0.00 -0.09 -0.09 -0.04 2.56 2.34 1xswA7 MET 29 HE3 -0.01 -0.00 -0.07 -0.04 2.10 1.98 1xswA7 ASN 30 H -0.01 0.10 0.15 -0.55 8.53 8.22 1xswA7 ASN 30 HA -0.00 0.30 0.55 -0.75 4.76 4.86 1xswA7 ASN 30 HB2 -0.00 0.05 0.17 -0.04 2.88 3.06 1xswA7 ASN 30 HB3 -0.00 -0.06 0.18 -0.04 2.79 2.87 1xswA7 ASN 30 HD21 -0.00 0.05 0.20 -0.04 7.03 7.24 1xswA7 ASN 30 HD22 -0.00 0.00 0.08 -0.04 7.74 7.78 1xswA7 ARG 31 H -0.00 0.73 0.49 -0.55 8.46 9.12 1xswA7 ARG 31 HA 0.00 -0.00 0.41 -0.75 4.34 3.99 1xswA7 ARG 31 HB2 -0.00 -0.06 -0.56 -0.04 1.90 1.24 1xswA7 ARG 31 HB3 0.00 -0.02 -0.06 -0.04 1.80 1.69 1xswA7 ARG 31 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.62 1xswA7 ARG 31 HG3 -0.00 0.03 0.24 -0.04 1.67 1.90 1xswA7 ARG 31 HD2 -0.00 -0.03 0.06 -0.04 3.22 3.21 1xswA7 ARG 31 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1xswA7 LYS 32 H 0.00 0.17 0.15 -0.55 8.42 8.18 1xswA7 LYS 32 HA 0.01 0.29 0.86 -0.75 4.32 4.72 1xswA7 LYS 32 HB2 0.02 0.07 0.10 -0.04 1.87 2.02 1xswA7 LYS 32 HB3 0.01 0.02 -0.11 -0.04 1.79 1.66 1xswA7 LYS 32 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.32 1xswA7 LYS 32 HG3 0.00 -0.08 0.03 -0.04 1.46 1.38 1xswA7 LYS 32 HD2 -0.00 -0.05 -0.10 -0.04 1.69 1.49 1xswA7 LYS 32 HD3 0.02 0.13 -0.21 -0.04 1.68 1.58 1xswA7 LYS 32 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1xswA7 LYS 32 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1xswA7 CYS 33 H 0.02 -0.11 0.38 -0.55 8.50 8.24 1xswA7 CYS 33 HA 0.03 0.10 1.01 -0.75 4.58 4.97 1xswA7 CYS 33 HB2 0.01 0.00 0.05 -0.04 2.97 3.00 1xswA7 CYS 33 HB3 0.02 0.12 -0.11 -0.04 2.97 2.96 1xswA7 HIS 34 H 0.08 0.34 0.18 -0.55 8.41 8.46 1xswA7 HIS 34 HA 0.00 0.14 1.00 -0.75 4.63 5.02 1xswA7 HIS 34 HB2 -0.01 -0.04 -0.11 -0.04 3.26 3.06 1xswA7 HIS 34 HB3 -0.01 0.06 0.01 -0.04 3.20 3.21 1xswA7 HIS 34 HD2 0.01 -0.05 0.08 -0.04 6.97 6.96 1xswA7 HIS 34 HE1 0.03 -0.03 -0.10 -0.04 7.75 7.61 1xswA7 CYS 35 H -0.12 0.08 0.22 -0.55 8.50 8.14 1xswA7 CYS 35 HA -0.19 0.28 0.92 -0.75 4.58 4.84 1xswA7 CYS 35 HB2 -0.05 -0.17 0.04 -0.04 2.97 2.75 1xswA7 CYS 35 HB3 -0.07 0.09 -0.07 -0.04 2.97 2.88 1xswA7 THR 36 H -0.14 0.30 -0.06 -0.55 8.28 7.83 1xswA7 THR 36 HA -0.09 0.22 1.00 -0.75 4.39 4.76 1xswA7 THR 36 HB -0.14 -0.08 -0.10 -0.04 4.32 3.95 1xswA7 THR 36 HG23 0.06 -0.02 0.08 -0.04 1.22 1.29 1xswA7 PRO 37 HA -0.01 -0.04 0.50 -0.51 4.44 4.39 1xswA7 PRO 37 HB2 -0.01 -0.01 -0.04 -0.04 2.28 2.19 1xswA7 PRO 37 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 1xswA7 PRO 37 HG2 0.00 0.07 0.10 -0.04 2.03 2.15 1xswA7 PRO 37 HG3 -0.00 -0.12 0.15 -0.04 2.03 2.02 1xswA7 PRO 37 HD2 -0.01 0.12 0.29 -0.04 3.68 4.04 1xswA7 PRO 37 HD3 -0.03 0.56 0.19 -0.04 3.65 4.33 1xswA7 LYS 38 H -0.01 0.12 0.07 -0.55 8.42 8.05 1xswA7 LYS 38 HA -0.02 0.13 0.22 -0.75 4.32 3.89 1xswA7 LYS 38 HB2 -0.02 0.00 0.08 -0.04 1.87 1.90 1xswA7 LYS 38 HB3 -0.02 0.03 0.11 -0.04 1.79 1.87 1xswA7 LYS 38 HG2 -0.01 0.04 0.06 -0.04 1.46 1.51 1xswA7 LYS 38 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1xswA7 LYS 38 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1xswA7 LYS 38 HD3 -0.01 0.01 0.03 -0.04 1.68 1.66 1xswA7 LYS 38 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1xswA7 LYS 38 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93