============================================================================= 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 2.015 1.085 6.193 -99.200 -91.000 HIS 34 0.900 -3.080 -0.146 6.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xswA9 GLY 1 HA2 -0.01 -0.09 0.20 -0.51 4.01 3.60 1xswA9 GLY 1 HA3 -0.02 0.02 0.13 -0.51 4.01 3.64 1xswA9 VAL 2 H -0.01 0.08 0.10 -0.55 8.24 7.87 1xswA9 VAL 2 HA -0.01 0.16 0.90 -0.75 4.13 4.42 1xswA9 VAL 2 HB -0.00 -0.04 0.07 -0.04 2.12 2.11 1xswA9 VAL 2 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.87 1xswA9 VAL 2 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.87 1xswA9 GLU 3 H -0.01 0.18 0.20 -0.55 8.60 8.42 1xswA9 GLU 3 HA -0.02 0.25 0.94 -0.75 4.29 4.70 1xswA9 GLU 3 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.07 1xswA9 GLU 3 HB3 0.02 -0.06 0.11 -0.04 1.99 2.01 1xswA9 GLU 3 HG2 -0.03 0.04 -0.17 -0.04 2.34 2.15 1xswA9 GLU 3 HG3 -0.03 -0.03 -0.03 -0.04 2.34 2.21 1xswA9 ILE 4 H 0.01 0.12 0.17 -0.55 8.25 7.99 1xswA9 ILE 4 HA -0.01 0.16 0.81 -0.75 4.18 4.39 1xswA9 ILE 4 HB 0.00 0.05 -0.07 -0.04 1.89 1.83 1xswA9 ILE 4 HG12 0.02 -0.01 -0.17 -0.04 1.49 1.29 1xswA9 ILE 4 HG13 0.02 -0.08 -0.14 -0.04 1.21 0.97 1xswA9 ILE 4 HG23 0.00 -0.02 -0.36 -0.04 0.93 0.51 1xswA9 ILE 4 HD13 0.01 0.02 -0.58 -0.04 0.88 0.28 1xswA9 ASN 5 H -0.02 0.20 0.11 -0.55 8.53 8.27 1xswA9 ASN 5 HA -0.07 0.39 1.09 -0.75 4.76 5.42 1xswA9 ASN 5 HB2 -0.05 -0.01 0.06 -0.04 2.88 2.83 1xswA9 ASN 5 HB3 -0.07 0.03 0.04 -0.04 2.79 2.75 1xswA9 ASN 5 HD21 -0.03 0.01 0.02 -0.04 7.03 6.99 1xswA9 ASN 5 HD22 -0.02 0.01 0.04 -0.04 7.74 7.73 1xswA9 VAL 6 H -0.03 0.12 0.26 -0.55 8.24 8.04 1xswA9 VAL 6 HA -0.01 0.19 0.83 -0.75 4.13 4.38 1xswA9 VAL 6 HB 0.00 -0.05 -0.15 -0.04 2.12 1.88 1xswA9 VAL 6 HG13 0.00 0.04 -0.07 -0.04 0.97 0.89 1xswA9 VAL 6 HG23 -0.00 0.02 -0.40 -0.04 0.95 0.53 1xswA9 LYS 7 H -0.01 0.15 0.11 -0.55 8.42 8.12 1xswA9 LYS 7 HA -0.01 0.24 0.32 -0.75 4.32 4.12 1xswA9 LYS 7 HB2 -0.00 -0.05 0.14 -0.04 1.87 1.93 1xswA9 LYS 7 HB3 -0.00 0.02 0.06 -0.04 1.79 1.82 1xswA9 LYS 7 HG2 -0.01 -0.09 0.09 -0.04 1.46 1.40 1xswA9 LYS 7 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.47 1xswA9 LYS 7 HD2 -0.01 0.30 0.14 -0.04 1.69 2.08 1xswA9 LYS 7 HD3 -0.01 -0.05 0.05 -0.04 1.68 1.62 1xswA9 LYS 7 HE2 -0.00 0.01 0.03 -0.04 2.99 2.98 1xswA9 LYS 7 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 1xswA9 CYS 8 H -0.00 0.18 -0.02 -0.55 8.50 8.11 1xswA9 CYS 8 HA 0.01 0.18 0.75 -0.75 4.58 4.76 1xswA9 CYS 8 HB2 0.02 0.10 -0.10 -0.04 2.97 2.94 1xswA9 CYS 8 HB3 0.01 0.02 -0.28 -0.04 2.97 2.68 1xswA9 SER 9 H 0.01 0.24 0.05 -0.55 8.46 8.22 1xswA9 SER 9 HA 0.01 0.08 0.82 -0.75 4.49 4.64 1xswA9 SER 9 HB2 0.00 -0.00 -0.06 -0.04 3.95 3.85 1xswA9 SER 9 HB3 0.00 0.04 -0.03 -0.04 3.93 3.91 1xswA9 GLY 10 H 0.01 0.08 -0.05 -0.55 8.43 7.92 1xswA9 GLY 10 HA2 0.00 0.04 0.38 -0.51 4.01 3.93 1xswA9 GLY 10 HA3 -0.00 0.09 0.35 -0.51 4.01 3.94 1xswA9 SER 11 H -0.01 0.17 0.17 -0.55 8.46 8.24 1xswA9 SER 11 HA -0.00 0.02 0.43 -0.75 4.49 4.19 1xswA9 SER 11 HB2 -0.06 -0.12 0.17 -0.04 3.95 3.90 1xswA9 SER 11 HB3 -0.04 0.08 0.16 -0.04 3.93 4.09 1xswA9 PRO 12 HA -0.01 0.08 0.36 -0.51 4.44 4.35 1xswA9 PRO 12 HB2 -0.01 0.07 -0.08 -0.04 2.28 2.23 1xswA9 PRO 12 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1xswA9 PRO 12 HG2 -0.01 0.07 0.05 -0.04 2.03 2.10 1xswA9 PRO 12 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 1xswA9 PRO 12 HD2 -0.01 0.04 0.02 -0.04 3.68 3.70 1xswA9 PRO 12 HD3 -0.02 0.08 0.19 -0.04 3.65 3.86 1xswA9 GLN 13 H 0.00 0.23 -0.84 -0.55 8.47 7.32 1xswA9 GLN 13 HA 0.01 0.13 0.77 -0.75 4.36 4.52 1xswA9 GLN 13 HB2 0.00 -0.01 0.08 -0.04 2.15 2.19 1xswA9 GLN 13 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1xswA9 GLN 13 HG2 0.01 -0.05 0.13 -0.04 2.40 2.45 1xswA9 GLN 13 HG3 0.01 -0.02 0.11 -0.04 2.39 2.45 1xswA9 GLN 13 HE21 0.00 0.00 -0.03 -0.04 6.97 6.91 1xswA9 GLN 13 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1xswA9 CYS 14 H 0.02 0.55 -0.21 -0.55 8.50 8.32 1xswA9 CYS 14 HA 0.04 0.13 0.59 -0.75 4.58 4.58 1xswA9 CYS 14 HB2 0.06 0.03 0.07 -0.04 2.97 3.08 1xswA9 CYS 14 HB3 0.08 -0.06 0.04 -0.04 2.97 2.98 1xswA9 LEU 15 H 0.03 0.17 -0.26 -0.55 8.37 7.76 1xswA9 LEU 15 HA 0.04 0.11 0.41 -0.75 4.35 4.16 1xswA9 LEU 15 HB2 0.02 0.06 -0.10 -0.04 1.64 1.58 1xswA9 LEU 15 HB3 0.03 -0.02 0.05 -0.04 1.64 1.66 1xswA9 LEU 15 HG 0.01 0.01 0.02 -0.04 1.64 1.64 1xswA9 LEU 15 HD13 0.01 -0.05 -0.03 -0.04 0.93 0.82 1xswA9 LEU 15 HD23 0.01 -0.04 0.01 -0.04 0.89 0.83 1xswA9 LYS 16 H 0.02 0.11 -0.40 -0.55 8.42 7.59 1xswA9 LYS 16 HA 0.01 0.09 0.40 -0.75 4.32 4.07 1xswA9 LYS 16 HB2 0.01 0.07 -0.01 -0.04 1.87 1.90 1xswA9 LYS 16 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 1xswA9 LYS 16 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 1xswA9 LYS 16 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 1xswA9 LYS 16 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.55 1xswA9 LYS 16 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 1xswA9 LYS 16 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1xswA9 LYS 16 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.94 1xswA9 PRO 17 HA 0.01 0.05 0.31 -0.51 4.44 4.30 1xswA9 PRO 17 HB2 0.02 0.07 -0.12 -0.04 2.28 2.21 1xswA9 PRO 17 HB3 0.01 -0.03 -0.08 -0.04 2.02 1.88 1xswA9 PRO 17 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 1xswA9 PRO 17 HG3 0.01 0.05 0.00 -0.04 2.03 2.05 1xswA9 PRO 17 HD2 0.03 -0.07 -0.44 -0.04 3.68 3.15 1xswA9 PRO 17 HD3 0.02 0.15 0.12 -0.04 3.65 3.90 1xswA9 CYS 18 H 0.03 0.39 -0.57 -0.55 8.50 7.81 1xswA9 CYS 18 HA 0.02 -0.02 0.36 -0.75 4.58 4.19 1xswA9 CYS 18 HB2 0.05 0.13 0.07 -0.04 2.97 3.17 1xswA9 CYS 18 HB3 0.04 0.23 0.03 -0.04 2.97 3.23 1xswA9 LYS 19 H 0.02 0.47 -0.75 -0.55 8.42 7.60 1xswA9 LYS 19 HA 0.01 0.04 0.30 -0.75 4.32 3.92 1xswA9 LYS 19 HB2 0.01 -0.07 0.05 -0.04 1.87 1.81 1xswA9 LYS 19 HB3 0.01 0.06 0.16 -0.04 1.79 1.98 1xswA9 LYS 19 HG2 0.01 -0.08 0.00 -0.04 1.46 1.35 1xswA9 LYS 19 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 1xswA9 LYS 19 HD2 0.01 -0.07 -0.18 -0.04 1.69 1.41 1xswA9 LYS 19 HD3 0.01 -0.00 -0.38 -0.04 1.68 1.26 1xswA9 LYS 19 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.86 1xswA9 LYS 19 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1xswA9 ASP 20 H 0.01 0.19 -0.62 -0.55 8.40 7.43 1xswA9 ASP 20 HA 0.01 0.05 0.33 -0.75 4.63 4.26 1xswA9 ASP 20 HB2 0.00 0.05 0.07 -0.04 2.71 2.79 1xswA9 ASP 20 HB3 0.01 -0.12 0.07 -0.04 2.70 2.62 1xswA9 ALA 21 H 0.01 0.12 -0.06 -0.55 8.40 7.93 1xswA9 ALA 21 HA 0.00 0.14 0.55 -0.75 4.34 4.28 1xswA9 ALA 21 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 1xswA9 GLY 22 H 0.01 0.28 -0.56 -0.55 8.43 7.61 1xswA9 GLY 22 HA2 0.01 0.03 0.21 -0.51 4.01 3.75 1xswA9 GLY 22 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 1xswA9 MET 23 H 0.02 -0.03 -0.52 -0.55 8.47 7.39 1xswA9 MET 23 HA 0.02 0.11 0.62 -0.75 4.52 4.51 1xswA9 MET 23 HB2 0.02 -0.07 -0.19 -0.04 2.15 1.87 1xswA9 MET 23 HB3 0.02 0.11 -0.30 -0.04 2.03 1.82 1xswA9 MET 23 HG2 0.01 -0.01 -0.21 -0.04 2.63 2.38 1xswA9 MET 23 HG3 0.00 0.04 -0.07 -0.04 2.56 2.49 1xswA9 MET 23 HE3 0.00 -0.00 0.03 -0.04 2.10 2.09 1xswA9 ARG 24 H 0.05 0.36 0.20 -0.55 8.46 8.51 1xswA9 ARG 24 HA 0.08 0.19 0.84 -0.75 4.34 4.69 1xswA9 ARG 24 HB2 0.06 -0.14 0.06 -0.04 1.90 1.84 1xswA9 ARG 24 HB3 0.04 0.08 -0.12 -0.04 1.80 1.76 1xswA9 ARG 24 HG2 0.05 0.00 0.05 -0.04 1.67 1.73 1xswA9 ARG 24 HG3 0.06 0.07 -0.20 -0.04 1.67 1.56 1xswA9 ARG 24 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 1xswA9 ARG 24 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.12 1xswA9 PHE 25 H 0.14 0.06 0.02 -0.55 8.34 8.00 1xswA9 PHE 25 HA 0.00 0.23 0.70 -0.75 4.62 4.79 1xswA9 PHE 25 HB2 0.03 0.04 -0.30 -0.04 3.15 2.88 1xswA9 PHE 25 HB3 0.04 -0.15 0.13 -0.04 3.06 3.04 1xswA9 PHE 25 HD2 0.05 0.06 0.03 -0.04 7.28 7.38 1xswA9 PHE 25 HE2 0.04 0.02 -0.08 -0.04 7.38 7.33 1xswA9 PHE 25 HZ -0.06 -0.02 -0.11 -0.04 7.32 7.09 1xswA9 GLY 26 H -0.06 0.05 0.16 -0.55 8.43 8.03 1xswA9 GLY 26 HA2 -0.15 -0.01 0.27 -0.51 4.01 3.61 1xswA9 GLY 26 HA3 -0.25 0.28 0.96 -0.51 4.01 4.50 1xswA9 LYS 27 H -0.31 0.02 0.10 -0.55 8.42 7.67 1xswA9 LYS 27 HA -0.16 -0.02 0.49 -0.75 4.32 3.87 1xswA9 LYS 27 HB2 -0.78 0.14 -0.48 -0.04 1.87 0.71 1xswA9 LYS 27 HB3 -0.25 -0.01 -0.04 -0.04 1.79 1.44 1xswA9 LYS 27 HG2 -0.11 -0.03 0.15 -0.04 1.46 1.43 1xswA9 LYS 27 HG3 -0.12 0.04 0.01 -0.04 1.46 1.35 1xswA9 LYS 27 HD2 0.05 -0.02 -0.22 -0.04 1.69 1.45 1xswA9 LYS 27 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.60 1xswA9 LYS 27 HE2 0.12 0.04 -0.08 -0.04 2.99 3.03 1xswA9 LYS 27 HE3 0.33 -0.03 -0.16 -0.04 2.99 3.09 1xswA9 CYS 28 H -0.00 0.15 0.16 -0.55 8.50 8.26 1xswA9 CYS 28 HA 0.13 0.18 0.80 -0.75 4.58 4.94 1xswA9 CYS 28 HB2 0.10 -0.03 -0.05 -0.04 2.97 2.95 1xswA9 CYS 28 HB3 0.03 0.05 -0.27 -0.04 2.97 2.74 1xswA9 MET 29 H 0.04 0.49 0.27 -0.55 8.47 8.73 1xswA9 MET 29 HA 0.02 0.14 0.94 -0.75 4.52 4.86 1xswA9 MET 29 HB2 0.02 0.01 0.10 -0.04 2.15 2.23 1xswA9 MET 29 HB3 0.01 0.02 0.04 -0.04 2.03 2.06 1xswA9 MET 29 HG2 0.05 -0.04 -0.33 -0.04 2.63 2.26 1xswA9 MET 29 HG3 0.04 0.04 -0.07 -0.04 2.56 2.54 1xswA9 MET 29 HE3 0.03 0.01 -0.05 -0.04 2.10 2.05 1xswA9 ASN 30 H 0.01 0.13 0.16 -0.55 8.53 8.28 1xswA9 ASN 30 HA 0.00 0.37 0.65 -0.75 4.76 5.03 1xswA9 ASN 30 HB2 0.00 0.06 0.23 -0.04 2.88 3.13 1xswA9 ASN 30 HB3 0.00 -0.08 0.21 -0.04 2.79 2.88 1xswA9 ASN 30 HD21 0.00 0.02 0.04 -0.04 7.03 7.04 1xswA9 ASN 30 HD22 0.00 0.07 -0.00 -0.04 7.74 7.77 1xswA9 ARG 31 H -0.00 0.90 0.36 -0.55 8.46 9.17 1xswA9 ARG 31 HA -0.01 0.03 0.43 -0.75 4.34 4.04 1xswA9 ARG 31 HB2 -0.01 -0.02 0.08 -0.04 1.90 1.91 1xswA9 ARG 31 HB3 -0.00 0.25 -0.10 -0.04 1.80 1.91 1xswA9 ARG 31 HG2 -0.00 -0.00 -0.17 -0.04 1.67 1.45 1xswA9 ARG 31 HG3 -0.01 -0.18 -0.13 -0.04 1.67 1.31 1xswA9 ARG 31 HD2 -0.02 -0.02 -0.13 -0.04 3.22 3.01 1xswA9 ARG 31 HD3 -0.03 0.04 -0.56 -0.04 3.22 2.64 1xswA9 LYS 32 H -0.01 0.17 0.21 -0.55 8.42 8.23 1xswA9 LYS 32 HA -0.04 0.24 0.80 -0.75 4.32 4.57 1xswA9 LYS 32 HB2 -0.05 -0.08 -0.04 -0.04 1.87 1.66 1xswA9 LYS 32 HB3 -0.13 0.07 -0.03 -0.04 1.79 1.65 1xswA9 LYS 32 HG2 -0.08 -0.03 0.03 -0.04 1.46 1.34 1xswA9 LYS 32 HG3 -0.04 0.14 -0.10 -0.04 1.46 1.42 1xswA9 LYS 32 HD2 -0.04 0.02 -0.06 -0.04 1.69 1.57 1xswA9 LYS 32 HD3 -0.04 -0.04 -0.11 -0.04 1.68 1.45 1xswA9 LYS 32 HE2 -0.15 0.04 -0.04 -0.04 2.99 2.80 1xswA9 LYS 32 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.86 1xswA9 CYS 33 H -0.06 -0.05 0.38 -0.55 8.50 8.23 1xswA9 CYS 33 HA 0.04 0.09 1.06 -0.75 4.58 5.01 1xswA9 CYS 33 HB2 0.00 0.09 0.08 -0.04 2.97 3.10 1xswA9 CYS 33 HB3 0.03 0.09 -0.10 -0.04 2.97 2.95 1xswA9 HIS 34 H 0.22 0.17 0.26 -0.55 8.41 8.51 1xswA9 HIS 34 HA -0.09 0.22 1.03 -0.75 4.63 5.04 1xswA9 HIS 34 HB2 0.16 0.07 0.10 -0.04 3.26 3.55 1xswA9 HIS 34 HB3 -1.01 0.03 -0.08 -0.04 3.20 2.09 1xswA9 HIS 34 HD2 -0.17 -0.03 0.09 -0.04 6.97 6.82 1xswA9 HIS 34 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.61 1xswA9 CYS 35 H 0.00 0.13 0.21 -0.55 8.50 8.30 1xswA9 CYS 35 HA 0.05 0.16 0.80 -0.75 4.58 4.83 1xswA9 CYS 35 HB2 0.01 -0.18 0.05 -0.04 2.97 2.81 1xswA9 CYS 35 HB3 -0.01 0.23 -0.00 -0.04 2.97 3.15 1xswA9 THR 36 H 0.05 0.39 -0.02 -0.55 8.28 8.15 1xswA9 THR 36 HA -0.07 0.19 0.99 -0.75 4.39 4.75 1xswA9 THR 36 HB 0.13 0.10 0.29 -0.04 4.32 4.79 1xswA9 THR 36 HG23 0.02 0.00 -0.01 -0.04 1.22 1.19 1xswA9 PRO 37 HA 0.01 -0.04 0.51 -0.51 4.44 4.41 1xswA9 PRO 37 HB2 -0.00 0.05 0.02 -0.04 2.28 2.31 1xswA9 PRO 37 HB3 -0.00 -0.00 0.15 -0.04 2.02 2.13 1xswA9 PRO 37 HG2 -0.01 0.09 0.12 -0.04 2.03 2.19 1xswA9 PRO 37 HG3 -0.02 -0.23 0.13 -0.04 2.03 1.87 1xswA9 PRO 37 HD2 -0.04 0.10 0.22 -0.04 3.68 3.91 1xswA9 PRO 37 HD3 -0.03 0.42 0.03 -0.04 3.65 4.03 1xswA9 LYS 38 H 0.01 0.09 0.13 -0.55 8.42 8.09 1xswA9 LYS 38 HA 0.01 0.03 0.22 -0.75 4.32 3.83 1xswA9 LYS 38 HB2 0.00 -0.04 -0.11 -0.04 1.87 1.68 1xswA9 LYS 38 HB3 0.01 0.26 0.00 -0.04 1.79 2.02 1xswA9 LYS 38 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 1xswA9 LYS 38 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 1xswA9 LYS 38 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1xswA9 LYS 38 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 1xswA9 LYS 38 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1xswA9 LYS 38 HE3 0.00 -0.01 0.01 -0.04 2.99 2.94