============================================================================= 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 7.634 1.540 1.610 -99.200 -91.000 HIS 34 0.900 -1.558 2.428 6.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xswA6 GLY 1 HA2 0.00 -0.04 0.16 -0.51 4.01 3.63 1xswA6 GLY 1 HA3 0.01 -0.11 0.22 -0.51 4.01 3.62 1xswA6 VAL 2 H -0.00 0.10 0.10 -0.55 8.24 7.89 1xswA6 VAL 2 HA -0.02 0.17 0.97 -0.75 4.13 4.50 1xswA6 VAL 2 HB -0.01 -0.06 0.08 -0.04 2.12 2.10 1xswA6 VAL 2 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.84 1xswA6 VAL 2 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.83 1xswA6 GLU 3 H -0.04 0.19 0.18 -0.55 8.60 8.39 1xswA6 GLU 3 HA -0.10 0.24 0.98 -0.75 4.29 4.65 1xswA6 GLU 3 HB2 -0.09 0.04 -0.04 -0.04 2.09 1.97 1xswA6 GLU 3 HB3 -0.10 -0.04 -0.02 -0.04 1.99 1.80 1xswA6 GLU 3 HG2 -0.36 -0.16 0.18 -0.04 2.34 1.96 1xswA6 GLU 3 HG3 -0.38 0.33 0.19 -0.04 2.34 2.44 1xswA6 ILE 4 H -0.12 0.15 0.18 -0.55 8.25 7.91 1xswA6 ILE 4 HA -0.04 0.14 0.80 -0.75 4.18 4.33 1xswA6 ILE 4 HB -0.02 0.05 -0.11 -0.04 1.89 1.77 1xswA6 ILE 4 HG12 -0.00 0.01 -0.23 -0.04 1.49 1.22 1xswA6 ILE 4 HG13 -0.02 -0.07 -0.15 -0.04 1.21 0.93 1xswA6 ILE 4 HG23 -0.02 0.07 -0.38 -0.04 0.93 0.56 1xswA6 ILE 4 HD13 0.00 0.02 -0.60 -0.04 0.88 0.26 1xswA6 ASN 5 H -0.02 0.19 0.10 -0.55 8.53 8.25 1xswA6 ASN 5 HA -0.01 0.39 1.08 -0.75 4.76 5.46 1xswA6 ASN 5 HB2 -0.02 -0.03 0.10 -0.04 2.88 2.89 1xswA6 ASN 5 HB3 -0.01 -0.01 0.08 -0.04 2.79 2.81 1xswA6 ASN 5 HD21 -0.04 -0.04 -0.11 -0.04 7.03 6.80 1xswA6 ASN 5 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.67 1xswA6 VAL 6 H 0.01 0.11 0.26 -0.55 8.24 8.07 1xswA6 VAL 6 HA 0.00 0.18 0.83 -0.75 4.13 4.39 1xswA6 VAL 6 HB 0.01 -0.05 -0.15 -0.04 2.12 1.90 1xswA6 VAL 6 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 1xswA6 VAL 6 HG23 0.00 0.01 -0.41 -0.04 0.95 0.51 1xswA6 LYS 7 H 0.01 0.15 0.11 -0.55 8.42 8.13 1xswA6 LYS 7 HA 0.01 0.30 0.49 -0.75 4.32 4.37 1xswA6 LYS 7 HB2 0.01 -0.05 0.15 -0.04 1.87 1.94 1xswA6 LYS 7 HB3 0.01 0.02 0.06 -0.04 1.79 1.84 1xswA6 LYS 7 HG2 0.01 -0.08 0.13 -0.04 1.46 1.47 1xswA6 LYS 7 HG3 0.01 -0.02 0.06 -0.04 1.46 1.46 1xswA6 LYS 7 HD2 0.01 0.08 0.13 -0.04 1.69 1.86 1xswA6 LYS 7 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 1xswA6 LYS 7 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1xswA6 LYS 7 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 1xswA6 CYS 8 H 0.02 0.21 -0.02 -0.55 8.50 8.16 1xswA6 CYS 8 HA 0.02 0.18 0.69 -0.75 4.58 4.71 1xswA6 CYS 8 HB2 0.03 0.08 -0.23 -0.04 2.97 2.81 1xswA6 CYS 8 HB3 0.03 0.05 -0.32 -0.04 2.97 2.69 1xswA6 SER 9 H 0.02 0.23 0.02 -0.55 8.46 8.18 1xswA6 SER 9 HA 0.01 0.07 0.75 -0.75 4.49 4.57 1xswA6 SER 9 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 1xswA6 SER 9 HB3 0.01 -0.01 0.00 -0.04 3.93 3.89 1xswA6 GLY 10 H 0.01 0.06 -0.04 -0.55 8.43 7.90 1xswA6 GLY 10 HA2 -0.00 0.06 0.41 -0.51 4.01 3.97 1xswA6 GLY 10 HA3 0.01 0.10 0.41 -0.51 4.01 4.02 1xswA6 SER 11 H -0.01 0.17 0.21 -0.55 8.46 8.28 1xswA6 SER 11 HA -0.00 0.00 0.54 -0.75 4.49 4.28 1xswA6 SER 11 HB2 -0.09 -0.12 0.27 -0.04 3.95 3.97 1xswA6 SER 11 HB3 -0.06 0.08 0.26 -0.04 3.93 4.17 1xswA6 PRO 12 HA 0.11 0.08 0.37 -0.51 4.44 4.49 1xswA6 PRO 12 HB2 0.03 0.08 -0.05 -0.04 2.28 2.30 1xswA6 PRO 12 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 1xswA6 PRO 12 HG2 0.01 0.08 0.07 -0.04 2.03 2.15 1xswA6 PRO 12 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1xswA6 PRO 12 HD2 0.01 0.06 0.09 -0.04 3.68 3.80 1xswA6 PRO 12 HD3 -0.02 0.07 0.24 -0.04 3.65 3.90 1xswA6 GLN 13 H 0.04 0.18 -0.81 -0.55 8.47 7.33 1xswA6 GLN 13 HA 0.04 0.11 0.63 -0.75 4.36 4.39 1xswA6 GLN 13 HB2 0.02 0.04 0.12 -0.04 2.15 2.30 1xswA6 GLN 13 HB3 0.03 0.02 -0.01 -0.04 2.02 2.01 1xswA6 GLN 13 HG2 0.02 -0.03 0.14 -0.04 2.40 2.49 1xswA6 GLN 13 HG3 0.02 -0.01 0.06 -0.04 2.39 2.42 1xswA6 GLN 13 HE21 0.02 -0.04 0.10 -0.04 6.97 7.01 1xswA6 GLN 13 HE22 0.02 0.10 0.04 -0.04 7.69 7.80 1xswA6 CYS 14 H 0.07 0.49 -0.21 -0.55 8.50 8.30 1xswA6 CYS 14 HA 0.05 0.07 0.35 -0.75 4.58 4.30 1xswA6 CYS 14 HB2 0.08 0.00 0.07 -0.04 2.97 3.08 1xswA6 CYS 14 HB3 0.15 -0.04 -0.06 -0.04 2.97 2.99 1xswA6 LEU 15 H 0.09 0.16 -0.63 -0.55 8.37 7.44 1xswA6 LEU 15 HA 0.02 0.04 0.23 -0.75 4.35 3.89 1xswA6 LEU 15 HB2 0.07 0.15 0.06 -0.04 1.64 1.88 1xswA6 LEU 15 HB3 0.02 0.03 -0.11 -0.04 1.64 1.54 1xswA6 LEU 15 HG -0.00 -0.00 0.00 -0.04 1.64 1.60 1xswA6 LEU 15 HD13 -0.06 0.01 -0.06 -0.04 0.93 0.78 1xswA6 LEU 15 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 1xswA6 LYS 16 H 0.03 0.22 -0.30 -0.55 8.42 7.82 1xswA6 LYS 16 HA 0.01 0.05 0.41 -0.75 4.32 4.03 1xswA6 LYS 16 HB2 0.01 0.07 0.04 -0.04 1.87 1.95 1xswA6 LYS 16 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1xswA6 LYS 16 HG2 0.02 -0.09 0.03 -0.04 1.46 1.38 1xswA6 LYS 16 HG3 0.02 0.13 0.12 -0.04 1.46 1.69 1xswA6 LYS 16 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 1xswA6 LYS 16 HD3 0.01 -0.03 0.02 -0.04 1.68 1.65 1xswA6 LYS 16 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1xswA6 LYS 16 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 1xswA6 PRO 17 HA 0.01 0.05 0.28 -0.51 4.44 4.26 1xswA6 PRO 17 HB2 0.03 0.08 -0.13 -0.04 2.28 2.21 1xswA6 PRO 17 HB3 0.02 -0.05 -0.09 -0.04 2.02 1.85 1xswA6 PRO 17 HG2 0.03 -0.05 -0.09 -0.04 2.03 1.88 1xswA6 PRO 17 HG3 0.02 0.03 -0.06 -0.04 2.03 1.98 1xswA6 PRO 17 HD2 0.03 -0.05 -0.34 -0.04 3.68 3.28 1xswA6 PRO 17 HD3 0.02 0.12 0.14 -0.04 3.65 3.89 1xswA6 CYS 18 H 0.02 0.47 -0.52 -0.55 8.50 7.92 1xswA6 CYS 18 HA 0.01 0.07 0.46 -0.75 4.58 4.36 1xswA6 CYS 18 HB2 0.03 0.21 -0.09 -0.04 2.97 3.08 1xswA6 CYS 18 HB3 0.01 -0.13 -0.07 -0.04 2.97 2.74 1xswA6 LYS 19 H 0.00 0.49 -0.78 -0.55 8.42 7.57 1xswA6 LYS 19 HA -0.02 -0.01 0.62 -0.75 4.32 4.16 1xswA6 LYS 19 HB2 -0.01 0.10 0.15 -0.04 1.87 2.07 1xswA6 LYS 19 HB3 -0.00 0.18 0.28 -0.04 1.79 2.20 1xswA6 LYS 19 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 1xswA6 LYS 19 HG3 -0.01 -0.02 -0.08 -0.04 1.46 1.31 1xswA6 LYS 19 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.55 1xswA6 LYS 19 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.60 1xswA6 LYS 19 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1xswA6 LYS 19 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.86 1xswA6 ASP 20 H -0.01 0.05 0.11 -0.55 8.40 8.01 1xswA6 ASP 20 HA -0.01 0.09 0.41 -0.75 4.63 4.36 1xswA6 ASP 20 HB2 -0.01 0.30 -0.10 -0.04 2.71 2.86 1xswA6 ASP 20 HB3 -0.01 -0.08 -0.17 -0.04 2.70 2.40 1xswA6 ALA 21 H -0.01 0.22 0.07 -0.55 8.40 8.14 1xswA6 ALA 21 HA -0.01 0.21 0.69 -0.75 4.34 4.48 1xswA6 ALA 21 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1xswA6 GLY 22 H -0.02 -0.06 -0.07 -0.55 8.43 7.73 1xswA6 GLY 22 HA2 -0.03 0.03 0.31 -0.51 4.01 3.81 1xswA6 GLY 22 HA3 -0.02 0.10 0.51 -0.51 4.01 4.09 1xswA6 MET 23 H -0.02 -0.08 -0.22 -0.55 8.47 7.60 1xswA6 MET 23 HA -0.01 0.07 0.36 -0.75 4.52 4.18 1xswA6 MET 23 HB2 0.01 0.06 0.02 -0.04 2.15 2.20 1xswA6 MET 23 HB3 0.02 -0.04 -0.25 -0.04 2.03 1.72 1xswA6 MET 23 HG2 -0.01 -0.11 -0.21 -0.04 2.63 2.26 1xswA6 MET 23 HG3 -0.00 0.00 -0.09 -0.04 2.56 2.43 1xswA6 MET 23 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 1xswA6 ARG 24 H 0.02 0.19 0.24 -0.55 8.46 8.36 1xswA6 ARG 24 HA -0.21 0.18 0.89 -0.75 4.34 4.45 1xswA6 ARG 24 HB2 -0.18 -0.13 0.04 -0.04 1.90 1.59 1xswA6 ARG 24 HB3 -0.08 0.07 -0.08 -0.04 1.80 1.67 1xswA6 ARG 24 HG2 0.07 0.15 0.16 -0.04 1.67 2.02 1xswA6 ARG 24 HG3 0.18 -0.04 -0.32 -0.04 1.67 1.44 1xswA6 ARG 24 HD2 0.03 0.01 -0.08 -0.04 3.22 3.14 1xswA6 ARG 24 HD3 0.06 0.05 -0.09 -0.04 3.22 3.20 1xswA6 PHE 25 H -0.59 0.07 0.05 -0.55 8.34 7.32 1xswA6 PHE 25 HA 0.04 0.18 0.26 -0.75 4.62 4.34 1xswA6 PHE 25 HB2 0.01 -0.14 0.11 -0.04 3.15 3.10 1xswA6 PHE 25 HB3 0.01 0.05 0.00 -0.04 3.06 3.08 1xswA6 PHE 25 HD2 0.00 0.08 -0.08 -0.04 7.28 7.25 1xswA6 PHE 25 HE2 -0.00 0.04 -0.01 -0.04 7.38 7.38 1xswA6 PHE 25 HZ -0.00 0.04 0.01 -0.04 7.32 7.32 1xswA6 GLY 26 H 0.02 -0.09 0.09 -0.55 8.43 7.90 1xswA6 GLY 26 HA2 -0.04 -0.02 0.24 -0.51 4.01 3.68 1xswA6 GLY 26 HA3 -0.00 0.31 0.86 -0.51 4.01 4.68 1xswA6 LYS 27 H -0.23 -0.13 0.10 -0.55 8.42 7.61 1xswA6 LYS 27 HA -0.11 -0.14 0.45 -0.75 4.32 3.76 1xswA6 LYS 27 HB2 -0.10 0.19 -0.33 -0.04 1.87 1.59 1xswA6 LYS 27 HB3 -0.06 0.03 0.00 -0.04 1.79 1.72 1xswA6 LYS 27 HG2 -0.08 0.03 -0.02 -0.04 1.46 1.36 1xswA6 LYS 27 HG3 -0.12 -0.07 0.07 -0.04 1.46 1.31 1xswA6 LYS 27 HD2 -0.20 -0.12 -0.08 -0.04 1.69 1.25 1xswA6 LYS 27 HD3 -0.11 0.08 -0.12 -0.04 1.68 1.49 1xswA6 LYS 27 HE2 -0.14 -0.03 0.01 -0.04 2.99 2.79 1xswA6 LYS 27 HE3 -0.13 0.02 -0.02 -0.04 2.99 2.82 1xswA6 CYS 28 H -0.03 -0.02 0.12 -0.55 8.50 8.02 1xswA6 CYS 28 HA 0.02 0.32 0.92 -0.75 4.58 5.09 1xswA6 CYS 28 HB2 0.05 -0.01 -0.11 -0.04 2.97 2.87 1xswA6 CYS 28 HB3 0.03 0.07 -0.18 -0.04 2.97 2.85 1xswA6 MET 29 H 0.02 0.46 0.21 -0.55 8.47 8.61 1xswA6 MET 29 HA 0.00 0.05 0.89 -0.75 4.52 4.71 1xswA6 MET 29 HB2 0.00 0.02 -0.00 -0.04 2.15 2.13 1xswA6 MET 29 HB3 -0.00 0.04 -0.08 -0.04 2.03 1.94 1xswA6 MET 29 HG2 0.01 0.04 0.14 -0.04 2.63 2.78 1xswA6 MET 29 HG3 0.01 0.02 -0.09 -0.04 2.56 2.46 1xswA6 MET 29 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 1xswA6 ASN 30 H 0.00 0.08 0.17 -0.55 8.53 8.23 1xswA6 ASN 30 HA 0.01 0.32 0.54 -0.75 4.76 4.87 1xswA6 ASN 30 HB2 0.00 -0.02 0.25 -0.04 2.88 3.07 1xswA6 ASN 30 HB3 0.00 0.06 0.16 -0.04 2.79 2.96 1xswA6 ASN 30 HD21 0.00 -0.00 0.17 -0.04 7.03 7.16 1xswA6 ASN 30 HD22 0.00 0.01 0.08 -0.04 7.74 7.79 1xswA6 ARG 31 H 0.01 0.63 0.57 -0.55 8.46 9.12 1xswA6 ARG 31 HA 0.01 0.01 0.45 -0.75 4.34 4.05 1xswA6 ARG 31 HB2 0.01 0.08 -0.48 -0.04 1.90 1.47 1xswA6 ARG 31 HB3 0.01 -0.07 0.01 -0.04 1.80 1.71 1xswA6 ARG 31 HG2 0.01 -0.04 -0.01 -0.04 1.67 1.59 1xswA6 ARG 31 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 1xswA6 ARG 31 HD2 0.01 -0.01 0.16 -0.04 3.22 3.34 1xswA6 ARG 31 HD3 0.00 0.04 0.12 -0.04 3.22 3.35 1xswA6 LYS 32 H 0.02 0.22 0.24 -0.55 8.42 8.34 1xswA6 LYS 32 HA 0.02 0.23 0.83 -0.75 4.32 4.65 1xswA6 LYS 32 HB2 0.02 0.02 0.10 -0.04 1.87 1.98 1xswA6 LYS 32 HB3 0.01 0.00 -0.14 -0.04 1.79 1.63 1xswA6 LYS 32 HG2 0.02 -0.09 0.06 -0.04 1.46 1.41 1xswA6 LYS 32 HG3 0.04 0.08 -0.17 -0.04 1.46 1.37 1xswA6 LYS 32 HD2 0.03 0.00 -0.05 -0.04 1.69 1.63 1xswA6 LYS 32 HD3 0.02 0.03 -0.05 -0.04 1.68 1.63 1xswA6 LYS 32 HE2 0.01 0.03 -0.10 -0.04 2.99 2.89 1xswA6 LYS 32 HE3 0.01 -0.08 -0.08 -0.04 2.99 2.81 1xswA6 CYS 33 H 0.02 -0.09 0.38 -0.55 8.50 8.26 1xswA6 CYS 33 HA 0.06 0.11 0.95 -0.75 4.58 4.94 1xswA6 CYS 33 HB2 0.03 0.03 0.09 -0.04 2.97 3.07 1xswA6 CYS 33 HB3 0.04 0.12 -0.13 -0.04 2.97 2.96 1xswA6 HIS 34 H 0.14 0.15 0.13 -0.55 8.41 8.28 1xswA6 HIS 34 HA 0.02 0.16 1.04 -0.75 4.63 5.10 1xswA6 HIS 34 HB2 0.02 -0.04 -0.06 -0.04 3.26 3.13 1xswA6 HIS 34 HB3 0.03 0.11 0.04 -0.04 3.20 3.34 1xswA6 HIS 34 HD2 0.01 -0.05 0.01 -0.04 6.97 6.89 1xswA6 HIS 34 HE1 0.02 0.01 -0.09 -0.04 7.75 7.66 1xswA6 CYS 35 H -0.41 0.08 0.27 -0.55 8.50 7.90 1xswA6 CYS 35 HA 0.11 0.39 1.10 -0.75 4.58 5.43 1xswA6 CYS 35 HB2 -0.05 -0.26 0.12 -0.04 2.97 2.74 1xswA6 CYS 35 HB3 -0.03 0.21 0.05 -0.04 2.97 3.17 1xswA6 THR 36 H 0.12 0.29 0.27 -0.55 8.28 8.41 1xswA6 THR 36 HA 0.14 0.26 1.03 -0.75 4.39 5.07 1xswA6 THR 36 HB 0.09 -0.05 0.03 -0.04 4.32 4.36 1xswA6 THR 36 HG23 0.13 0.01 -0.01 -0.04 1.22 1.32 1xswA6 PRO 37 HA 0.01 0.02 0.42 -0.51 4.44 4.38 1xswA6 PRO 37 HB2 0.01 0.05 0.00 -0.04 2.28 2.30 1xswA6 PRO 37 HB3 0.01 -0.03 0.16 -0.04 2.02 2.12 1xswA6 PRO 37 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 1xswA6 PRO 37 HG3 0.01 -0.10 0.13 -0.04 2.03 2.04 1xswA6 PRO 37 HD2 0.06 0.12 0.25 -0.04 3.68 4.06 1xswA6 PRO 37 HD3 0.02 0.46 0.09 -0.04 3.65 4.18 1xswA6 LYS 38 H 0.00 0.16 0.08 -0.55 8.42 8.11 1xswA6 LYS 38 HA 0.00 0.04 0.21 -0.75 4.32 3.82 1xswA6 LYS 38 HB2 0.01 -0.03 0.05 -0.04 1.87 1.85 1xswA6 LYS 38 HB3 0.01 -0.05 -0.24 -0.04 1.79 1.47 1xswA6 LYS 38 HG2 0.02 -0.03 -0.08 -0.04 1.46 1.33 1xswA6 LYS 38 HG3 0.02 0.22 0.28 -0.04 1.46 1.94 1xswA6 LYS 38 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 1xswA6 LYS 38 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1xswA6 LYS 38 HE2 0.02 0.06 0.02 -0.04 2.99 3.04 1xswA6 LYS 38 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92