============================================================================= 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 4.697 3.858 6.089 -99.200 -91.000 HIS 34 0.900 -3.929 0.716 6.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xswA8 GLY 1 HA2 -0.01 -0.05 0.13 -0.51 4.01 3.58 1xswA8 GLY 1 HA3 -0.01 -0.10 0.21 -0.51 4.01 3.60 1xswA8 VAL 2 H -0.02 0.07 0.12 -0.55 8.24 7.86 1xswA8 VAL 2 HA -0.03 0.17 0.92 -0.75 4.13 4.43 1xswA8 VAL 2 HB -0.03 0.06 0.07 -0.04 2.12 2.18 1xswA8 VAL 2 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.88 1xswA8 VAL 2 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.89 1xswA8 GLU 3 H -0.05 0.12 0.21 -0.55 8.60 8.33 1xswA8 GLU 3 HA -0.13 0.35 0.95 -0.75 4.29 4.71 1xswA8 GLU 3 HB2 -0.12 0.07 0.03 -0.04 2.09 2.03 1xswA8 GLU 3 HB3 -0.10 -0.03 0.10 -0.04 1.99 1.92 1xswA8 GLU 3 HG2 -0.27 -0.01 -0.22 -0.04 2.34 1.80 1xswA8 GLU 3 HG3 -0.53 0.00 0.11 -0.04 2.34 1.89 1xswA8 ILE 4 H -0.22 0.15 0.25 -0.55 8.25 7.89 1xswA8 ILE 4 HA -0.07 0.19 0.98 -0.75 4.18 4.52 1xswA8 ILE 4 HB -0.04 0.06 -0.04 -0.04 1.89 1.83 1xswA8 ILE 4 HG12 -0.03 -0.00 -0.17 -0.04 1.49 1.25 1xswA8 ILE 4 HG13 -0.09 -0.22 0.01 -0.04 1.21 0.87 1xswA8 ILE 4 HG23 -0.05 0.03 -0.20 -0.04 0.93 0.67 1xswA8 ILE 4 HD13 -0.02 0.05 -0.59 -0.04 0.88 0.28 1xswA8 ASN 5 H -0.05 0.21 0.12 -0.55 8.53 8.27 1xswA8 ASN 5 HA -0.02 0.46 1.15 -0.75 4.76 5.60 1xswA8 ASN 5 HB2 -0.01 -0.01 0.16 -0.04 2.88 2.98 1xswA8 ASN 5 HB3 0.01 -0.01 0.07 -0.04 2.79 2.82 1xswA8 ASN 5 HD21 0.06 0.04 -0.02 -0.04 7.03 7.06 1xswA8 ASN 5 HD22 0.00 -0.02 -0.09 -0.04 7.74 7.59 1xswA8 VAL 6 H 0.01 0.23 0.29 -0.55 8.24 8.22 1xswA8 VAL 6 HA 0.00 0.18 0.85 -0.75 4.13 4.41 1xswA8 VAL 6 HB 0.01 -0.08 -0.15 -0.04 2.12 1.85 1xswA8 VAL 6 HG13 0.01 0.04 -0.07 -0.04 0.97 0.91 1xswA8 VAL 6 HG23 -0.01 0.03 -0.47 -0.04 0.95 0.46 1xswA8 LYS 7 H 0.01 0.16 0.14 -0.55 8.42 8.17 1xswA8 LYS 7 HA 0.01 0.36 0.76 -0.75 4.32 4.70 1xswA8 LYS 7 HB2 0.01 -0.04 0.19 -0.04 1.87 1.99 1xswA8 LYS 7 HB3 0.01 0.06 0.11 -0.04 1.79 1.93 1xswA8 LYS 7 HG2 0.01 -0.07 0.12 -0.04 1.46 1.48 1xswA8 LYS 7 HG3 0.00 -0.01 0.07 -0.04 1.46 1.49 1xswA8 LYS 7 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 1xswA8 LYS 7 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.60 1xswA8 LYS 7 HE2 0.01 0.22 0.14 -0.04 2.99 3.32 1xswA8 LYS 7 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 1xswA8 CYS 8 H 0.01 0.24 -0.26 -0.55 8.50 7.95 1xswA8 CYS 8 HA 0.01 0.17 0.68 -0.75 4.58 4.68 1xswA8 CYS 8 HB2 0.02 0.10 -0.16 -0.04 2.97 2.88 1xswA8 CYS 8 HB3 0.02 -0.02 -0.42 -0.04 2.97 2.50 1xswA8 SER 9 H 0.01 0.23 0.04 -0.55 8.46 8.20 1xswA8 SER 9 HA 0.01 0.23 0.89 -0.75 4.49 4.87 1xswA8 SER 9 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 1xswA8 SER 9 HB3 0.01 -0.01 0.00 -0.04 3.93 3.88 1xswA8 GLY 10 H 0.01 0.18 -0.02 -0.55 8.43 8.05 1xswA8 GLY 10 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 1xswA8 GLY 10 HA3 0.01 0.11 0.37 -0.51 4.01 3.99 1xswA8 SER 11 H 0.02 0.17 0.13 -0.55 8.46 8.23 1xswA8 SER 11 HA 0.04 -0.04 0.41 -0.75 4.49 4.14 1xswA8 SER 11 HB2 0.03 0.12 0.07 -0.04 3.95 4.13 1xswA8 SER 11 HB3 0.04 -0.02 0.18 -0.04 3.93 4.09 1xswA8 PRO 12 HA 0.02 0.11 0.36 -0.51 4.44 4.42 1xswA8 PRO 12 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 1xswA8 PRO 12 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 1xswA8 PRO 12 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 1xswA8 PRO 12 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 1xswA8 PRO 12 HD2 0.01 0.04 0.05 -0.04 3.68 3.74 1xswA8 PRO 12 HD3 0.02 0.10 0.21 -0.04 3.65 3.93 1xswA8 GLN 13 H 0.02 0.18 -0.89 -0.55 8.47 7.24 1xswA8 GLN 13 HA 0.01 0.11 0.68 -0.75 4.36 4.41 1xswA8 GLN 13 HB2 0.01 0.03 0.11 -0.04 2.15 2.26 1xswA8 GLN 13 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1xswA8 GLN 13 HG2 0.01 -0.04 0.10 -0.04 2.40 2.43 1xswA8 GLN 13 HG3 0.01 -0.03 0.07 -0.04 2.39 2.40 1xswA8 GLN 13 HE21 0.01 0.33 0.06 -0.04 6.97 7.33 1xswA8 GLN 13 HE22 0.01 -0.07 -0.04 -0.04 7.69 7.55 1xswA8 CYS 14 H 0.03 0.54 -0.40 -0.55 8.50 8.13 1xswA8 CYS 14 HA 0.03 0.13 0.48 -0.75 4.58 4.47 1xswA8 CYS 14 HB2 0.05 0.25 -0.09 -0.04 2.97 3.13 1xswA8 CYS 14 HB3 0.06 -0.18 -0.15 -0.04 2.97 2.67 1xswA8 LEU 15 H 0.03 0.21 -0.30 -0.55 8.37 7.76 1xswA8 LEU 15 HA 0.03 -0.00 0.31 -0.75 4.35 3.94 1xswA8 LEU 15 HB2 0.01 0.04 -0.10 -0.04 1.64 1.56 1xswA8 LEU 15 HB3 0.02 -0.00 0.04 -0.04 1.64 1.65 1xswA8 LEU 15 HG 0.02 0.01 0.07 -0.04 1.64 1.69 1xswA8 LEU 15 HD13 0.01 -0.05 0.00 -0.04 0.93 0.86 1xswA8 LEU 15 HD23 0.01 -0.00 0.05 -0.04 0.89 0.90 1xswA8 LYS 16 H 0.02 0.13 -0.32 -0.55 8.42 7.69 1xswA8 LYS 16 HA 0.01 0.07 0.41 -0.75 4.32 4.06 1xswA8 LYS 16 HB2 0.01 0.10 0.00 -0.04 1.87 1.94 1xswA8 LYS 16 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 1xswA8 LYS 16 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 1xswA8 LYS 16 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 1xswA8 LYS 16 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 1xswA8 LYS 16 HD3 0.01 -0.00 0.00 -0.04 1.68 1.64 1xswA8 LYS 16 HE2 0.01 -0.01 0.00 -0.04 2.99 2.94 1xswA8 LYS 16 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1xswA8 PRO 17 HA 0.01 0.07 0.25 -0.51 4.44 4.25 1xswA8 PRO 17 HB2 0.02 0.03 -0.19 -0.04 2.28 2.09 1xswA8 PRO 17 HB3 0.01 -0.02 -0.13 -0.04 2.02 1.84 1xswA8 PRO 17 HG2 0.02 -0.02 0.01 -0.04 2.03 2.00 1xswA8 PRO 17 HG3 0.01 0.05 0.00 -0.04 2.03 2.05 1xswA8 PRO 17 HD2 0.02 -0.17 -0.61 -0.04 3.68 2.88 1xswA8 PRO 17 HD3 0.01 0.10 0.07 -0.04 3.65 3.79 1xswA8 CYS 18 H 0.02 0.32 -0.82 -0.55 8.50 7.47 1xswA8 CYS 18 HA 0.01 -0.03 0.27 -0.75 4.58 4.07 1xswA8 CYS 18 HB2 0.03 0.10 -0.01 -0.04 2.97 3.05 1xswA8 CYS 18 HB3 0.02 0.15 -0.06 -0.04 2.97 3.05 1xswA8 LYS 19 H 0.01 0.59 -0.43 -0.55 8.42 8.03 1xswA8 LYS 19 HA 0.01 -0.04 0.39 -0.75 4.32 3.92 1xswA8 LYS 19 HB2 0.00 0.08 0.22 -0.04 1.87 2.13 1xswA8 LYS 19 HB3 0.00 -0.07 0.10 -0.04 1.79 1.79 1xswA8 LYS 19 HG2 0.01 0.20 0.22 -0.04 1.46 1.85 1xswA8 LYS 19 HG3 0.01 -0.10 0.08 -0.04 1.46 1.41 1xswA8 LYS 19 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.62 1xswA8 LYS 19 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 1xswA8 LYS 19 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1xswA8 LYS 19 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1xswA8 ASP 20 H 0.00 0.23 0.37 -0.55 8.40 8.45 1xswA8 ASP 20 HA -0.00 0.15 0.65 -0.75 4.63 4.67 1xswA8 ASP 20 HB2 -0.01 -0.07 -0.02 -0.04 2.71 2.57 1xswA8 ASP 20 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.62 1xswA8 ALA 21 H -0.01 0.22 0.18 -0.55 8.40 8.24 1xswA8 ALA 21 HA -0.01 0.20 0.68 -0.75 4.34 4.46 1xswA8 ALA 21 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 1xswA8 GLY 22 H 0.00 -0.00 -0.07 -0.55 8.43 7.81 1xswA8 GLY 22 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 1xswA8 GLY 22 HA3 0.00 0.16 0.62 -0.51 4.01 4.28 1xswA8 MET 23 H 0.01 -0.05 -0.08 -0.55 8.47 7.80 1xswA8 MET 23 HA 0.03 0.12 0.55 -0.75 4.52 4.46 1xswA8 MET 23 HB2 0.00 -0.05 -0.06 -0.04 2.15 2.00 1xswA8 MET 23 HB3 0.02 -0.02 -0.24 -0.04 2.03 1.76 1xswA8 MET 23 HG2 -0.02 0.25 -0.14 -0.04 2.63 2.67 1xswA8 MET 23 HG3 0.01 -0.09 -0.08 -0.04 2.56 2.35 1xswA8 MET 23 HE3 0.00 0.00 -0.13 -0.04 2.10 1.94 1xswA8 ARG 24 H 0.08 0.29 0.11 -0.55 8.46 8.40 1xswA8 ARG 24 HA 0.07 0.11 0.66 -0.75 4.34 4.43 1xswA8 ARG 24 HB2 0.04 0.02 -0.19 -0.04 1.90 1.73 1xswA8 ARG 24 HB3 0.04 0.03 -0.09 -0.04 1.80 1.74 1xswA8 ARG 24 HG2 0.03 0.10 0.06 -0.04 1.67 1.82 1xswA8 ARG 24 HG3 0.02 0.01 -0.07 -0.04 1.67 1.59 1xswA8 ARG 24 HD2 0.02 -0.18 -0.01 -0.04 3.22 3.01 1xswA8 ARG 24 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1xswA8 PHE 25 H 0.10 0.14 -0.02 -0.55 8.34 8.01 1xswA8 PHE 25 HA 0.01 0.11 0.40 -0.75 4.62 4.38 1xswA8 PHE 25 HB2 0.01 0.07 -0.23 -0.04 3.15 2.96 1xswA8 PHE 25 HB3 0.02 -0.11 0.08 -0.04 3.06 3.01 1xswA8 PHE 25 HD2 0.02 0.14 -0.02 -0.04 7.28 7.38 1xswA8 PHE 25 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1xswA8 PHE 25 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1xswA8 GLY 26 H 0.23 0.12 0.05 -0.55 8.43 8.29 1xswA8 GLY 26 HA2 0.08 -0.03 0.21 -0.51 4.01 3.76 1xswA8 GLY 26 HA3 0.06 0.21 0.85 -0.51 4.01 4.62 1xswA8 LYS 27 H 0.14 0.16 0.11 -0.55 8.42 8.28 1xswA8 LYS 27 HA 0.09 0.09 0.84 -0.75 4.32 4.59 1xswA8 LYS 27 HB2 0.25 -0.04 -0.11 -0.04 1.87 1.93 1xswA8 LYS 27 HB3 0.07 0.01 -0.02 -0.04 1.79 1.82 1xswA8 LYS 27 HG2 0.14 -0.01 -0.05 -0.04 1.46 1.50 1xswA8 LYS 27 HG3 0.09 -0.02 0.05 -0.04 1.46 1.54 1xswA8 LYS 27 HD2 0.11 0.02 0.10 -0.04 1.69 1.89 1xswA8 LYS 27 HD3 0.29 -0.03 -0.48 -0.04 1.68 1.43 1xswA8 LYS 27 HE2 0.14 0.03 -0.06 -0.04 2.99 3.06 1xswA8 LYS 27 HE3 0.39 -0.02 -0.07 -0.04 2.99 3.24 1xswA8 CYS 28 H 0.05 0.11 0.16 -0.55 8.50 8.27 1xswA8 CYS 28 HA 0.04 0.25 1.01 -0.75 4.58 5.12 1xswA8 CYS 28 HB2 0.03 0.01 -0.24 -0.04 2.97 2.74 1xswA8 CYS 28 HB3 0.02 -0.24 -0.84 -0.04 2.97 1.88 1xswA8 MET 29 H 0.02 0.75 0.20 -0.55 8.47 8.89 1xswA8 MET 29 HA 0.00 0.10 0.85 -0.75 4.52 4.72 1xswA8 MET 29 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.15 1xswA8 MET 29 HB3 -0.02 0.01 0.02 -0.04 2.03 1.99 1xswA8 MET 29 HG2 -0.02 0.07 -0.21 -0.04 2.63 2.42 1xswA8 MET 29 HG3 -0.01 -0.11 -0.64 -0.04 2.56 1.76 1xswA8 MET 29 HE3 -0.11 0.00 -0.13 -0.04 2.10 1.82 1xswA8 ASN 30 H 0.00 0.16 0.09 -0.55 8.53 8.23 1xswA8 ASN 30 HA 0.00 0.03 0.42 -0.75 4.76 4.46 1xswA8 ASN 30 HB2 -0.00 0.09 -0.19 -0.04 2.88 2.74 1xswA8 ASN 30 HB3 0.00 0.06 0.11 -0.04 2.79 2.92 1xswA8 ASN 30 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 1xswA8 ASN 30 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 1xswA8 ARG 31 H 0.01 0.26 0.48 -0.55 8.46 8.66 1xswA8 ARG 31 HA 0.01 0.43 0.79 -0.75 4.34 4.81 1xswA8 ARG 31 HB2 0.01 -0.08 -0.06 -0.04 1.90 1.72 1xswA8 ARG 31 HB3 0.01 -0.03 0.21 -0.04 1.80 1.94 1xswA8 ARG 31 HG2 0.01 0.14 0.12 -0.04 1.67 1.90 1xswA8 ARG 31 HG3 0.00 -0.05 -0.02 -0.04 1.67 1.56 1xswA8 ARG 31 HD2 0.01 -0.03 0.06 -0.04 3.22 3.21 1xswA8 ARG 31 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 1xswA8 LYS 32 H 0.02 0.53 0.26 -0.55 8.42 8.67 1xswA8 LYS 32 HA 0.02 0.30 1.03 -0.75 4.32 4.92 1xswA8 LYS 32 HB2 0.03 -0.02 0.06 -0.04 1.87 1.91 1xswA8 LYS 32 HB3 0.05 0.00 0.10 -0.04 1.79 1.90 1xswA8 LYS 32 HG2 0.02 0.00 -0.06 -0.04 1.46 1.39 1xswA8 LYS 32 HG3 0.02 0.15 -0.26 -0.04 1.46 1.33 1xswA8 LYS 32 HD2 0.01 -0.02 -0.17 -0.04 1.69 1.47 1xswA8 LYS 32 HD3 0.01 0.21 0.15 -0.04 1.68 2.01 1xswA8 LYS 32 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1xswA8 LYS 32 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 1xswA8 CYS 33 H 0.03 0.24 0.41 -0.55 8.50 8.63 1xswA8 CYS 33 HA 0.05 0.14 1.06 -0.75 4.58 5.08 1xswA8 CYS 33 HB2 0.02 0.04 -0.14 -0.04 2.97 2.86 1xswA8 CYS 33 HB3 0.01 -0.05 -0.10 -0.04 2.97 2.79 1xswA8 HIS 34 H 0.10 0.48 0.28 -0.55 8.41 8.72 1xswA8 HIS 34 HA -0.04 0.34 1.07 -0.75 4.63 5.25 1xswA8 HIS 34 HB2 -0.04 -0.05 -0.06 -0.04 3.26 3.07 1xswA8 HIS 34 HB3 -0.09 -0.03 -0.02 -0.04 3.20 3.02 1xswA8 HIS 34 HD2 -0.03 0.01 -0.12 -0.04 6.97 6.79 1xswA8 HIS 34 HE1 -0.05 0.01 -0.04 -0.04 7.75 7.61 1xswA8 CYS 35 H -0.22 0.18 0.23 -0.55 8.50 8.13 1xswA8 CYS 35 HA -0.03 0.13 0.97 -0.75 4.58 4.89 1xswA8 CYS 35 HB2 -0.06 -0.03 0.03 -0.04 2.97 2.87 1xswA8 CYS 35 HB3 -0.00 -0.01 -0.19 -0.04 2.97 2.72 1xswA8 THR 36 H -0.11 0.16 0.03 -0.55 8.28 7.82 1xswA8 THR 36 HA -0.11 0.25 0.89 -0.75 4.39 4.66 1xswA8 THR 36 HB -0.35 -0.00 0.16 -0.04 4.32 4.09 1xswA8 THR 36 HG23 -0.05 0.02 -0.07 -0.04 1.22 1.08 1xswA8 PRO 37 HA 0.03 -0.09 0.46 -0.51 4.44 4.33 1xswA8 PRO 37 HB2 0.01 0.02 0.01 -0.04 2.28 2.27 1xswA8 PRO 37 HB3 -0.00 -0.00 0.13 -0.04 2.02 2.10 1xswA8 PRO 37 HG2 -0.01 0.13 0.06 -0.04 2.03 2.18 1xswA8 PRO 37 HG3 -0.02 0.03 0.04 -0.04 2.03 2.03 1xswA8 PRO 37 HD2 -0.05 0.03 0.22 -0.04 3.68 3.85 1xswA8 PRO 37 HD3 -0.05 0.40 0.20 -0.04 3.65 4.16 1xswA8 LYS 38 H 0.04 0.07 0.14 -0.55 8.42 8.12 1xswA8 LYS 38 HA 0.03 0.17 0.41 -0.75 4.32 4.18 1xswA8 LYS 38 HB2 0.10 0.12 -0.34 -0.04 1.87 1.71 1xswA8 LYS 38 HB3 0.05 -0.03 0.05 -0.04 1.79 1.82 1xswA8 LYS 38 HG2 0.04 -0.05 0.06 -0.04 1.46 1.46 1xswA8 LYS 38 HG3 0.05 0.11 0.07 -0.04 1.46 1.66 1xswA8 LYS 38 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.68 1xswA8 LYS 38 HD3 0.05 -0.04 0.00 -0.04 1.68 1.65 1xswA8 LYS 38 HE2 0.11 0.03 -0.04 -0.04 2.99 3.05 1xswA8 LYS 38 HE3 0.21 0.07 -0.08 -0.04 2.99 3.15