============================================================================= 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 8.367 3.935 6.007 -99.200 -91.000 HIS 34 0.900 -3.373 -1.344 6.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xswA3 GLY 1 HA2 -0.00 -0.05 0.19 -0.51 4.01 3.64 1xswA3 GLY 1 HA3 -0.00 -0.05 0.20 -0.51 4.01 3.65 1xswA3 VAL 2 H 0.00 0.20 0.10 -0.55 8.24 7.99 1xswA3 VAL 2 HA 0.00 0.12 0.85 -0.75 4.13 4.35 1xswA3 VAL 2 HB 0.00 -0.09 0.01 -0.04 2.12 2.00 1xswA3 VAL 2 HG13 0.00 0.00 -0.05 -0.04 0.97 0.88 1xswA3 VAL 2 HG23 0.00 0.08 -0.30 -0.04 0.95 0.68 1xswA3 GLU 3 H -0.00 0.23 0.17 -0.55 8.60 8.45 1xswA3 GLU 3 HA 0.01 0.25 1.01 -0.75 4.29 4.80 1xswA3 GLU 3 HB2 0.01 0.03 -0.10 -0.04 2.09 1.99 1xswA3 GLU 3 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.91 1xswA3 GLU 3 HG2 -0.05 -0.06 0.10 -0.04 2.34 2.29 1xswA3 GLU 3 HG3 0.03 0.14 0.25 -0.04 2.34 2.72 1xswA3 ILE 4 H -0.02 0.05 0.21 -0.55 8.25 7.94 1xswA3 ILE 4 HA -0.03 0.13 0.76 -0.75 4.18 4.29 1xswA3 ILE 4 HB -0.01 0.07 -0.11 -0.04 1.89 1.79 1xswA3 ILE 4 HG12 0.01 -0.02 -0.18 -0.04 1.49 1.26 1xswA3 ILE 4 HG13 -0.00 -0.11 -0.13 -0.04 1.21 0.93 1xswA3 ILE 4 HG23 -0.00 0.01 -0.34 -0.04 0.93 0.55 1xswA3 ILE 4 HD13 -0.00 0.03 -0.56 -0.04 0.88 0.30 1xswA3 ASN 5 H -0.04 0.17 0.11 -0.55 8.53 8.22 1xswA3 ASN 5 HA -0.12 0.40 1.06 -0.75 4.76 5.35 1xswA3 ASN 5 HB2 -0.09 -0.02 0.07 -0.04 2.88 2.81 1xswA3 ASN 5 HB3 -0.05 -0.01 0.18 -0.04 2.79 2.87 1xswA3 ASN 5 HD21 -0.23 0.21 0.12 -0.04 7.03 7.10 1xswA3 ASN 5 HD22 -0.10 -0.06 0.02 -0.04 7.74 7.56 1xswA3 VAL 6 H -0.04 0.20 0.30 -0.55 8.24 8.14 1xswA3 VAL 6 HA -0.01 0.16 0.82 -0.75 4.13 4.34 1xswA3 VAL 6 HB 0.00 -0.06 -0.15 -0.04 2.12 1.88 1xswA3 VAL 6 HG13 0.00 0.04 -0.05 -0.04 0.97 0.91 1xswA3 VAL 6 HG23 -0.01 0.07 -0.40 -0.04 0.95 0.57 1xswA3 LYS 7 H -0.00 0.15 0.13 -0.55 8.42 8.15 1xswA3 LYS 7 HA 0.01 0.41 0.75 -0.75 4.32 4.72 1xswA3 LYS 7 HB2 0.00 -0.07 0.22 -0.04 1.87 1.99 1xswA3 LYS 7 HB3 0.00 -0.01 0.05 -0.04 1.79 1.79 1xswA3 LYS 7 HG2 0.00 0.24 0.16 -0.04 1.46 1.82 1xswA3 LYS 7 HG3 -0.00 -0.07 0.07 -0.04 1.46 1.42 1xswA3 LYS 7 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 1xswA3 LYS 7 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 1xswA3 LYS 7 HE2 0.01 0.02 0.04 -0.04 2.99 3.01 1xswA3 LYS 7 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95 1xswA3 CYS 8 H 0.02 0.21 -0.24 -0.55 8.50 7.94 1xswA3 CYS 8 HA 0.01 0.17 0.71 -0.75 4.58 4.72 1xswA3 CYS 8 HB2 0.02 0.12 -0.15 -0.04 2.97 2.92 1xswA3 CYS 8 HB3 0.03 0.00 -0.37 -0.04 2.97 2.59 1xswA3 SER 9 H 0.01 0.23 0.04 -0.55 8.46 8.19 1xswA3 SER 9 HA 0.01 0.18 0.86 -0.75 4.49 4.79 1xswA3 SER 9 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 1xswA3 SER 9 HB3 0.01 -0.01 -0.00 -0.04 3.93 3.88 1xswA3 GLY 10 H 0.01 0.16 -0.02 -0.55 8.43 8.03 1xswA3 GLY 10 HA2 0.00 0.03 0.36 -0.51 4.01 3.90 1xswA3 GLY 10 HA3 0.00 0.10 0.36 -0.51 4.01 3.96 1xswA3 SER 11 H -0.00 0.16 0.17 -0.55 8.46 8.25 1xswA3 SER 11 HA 0.01 0.06 0.40 -0.75 4.49 4.21 1xswA3 SER 11 HB2 -0.01 -0.05 0.23 -0.04 3.95 4.08 1xswA3 SER 11 HB3 -0.02 0.08 0.20 -0.04 3.93 4.15 1xswA3 PRO 12 HA -0.01 0.10 0.39 -0.51 4.44 4.40 1xswA3 PRO 12 HB2 -0.01 0.08 -0.05 -0.04 2.28 2.26 1xswA3 PRO 12 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1xswA3 PRO 12 HG2 -0.01 0.07 0.06 -0.04 2.03 2.11 1xswA3 PRO 12 HG3 -0.02 0.07 0.09 -0.04 2.03 2.12 1xswA3 PRO 12 HD2 -0.01 0.05 0.01 -0.04 3.68 3.69 1xswA3 PRO 12 HD3 -0.01 0.05 0.21 -0.04 3.65 3.86 1xswA3 GLN 13 H 0.00 0.26 -0.65 -0.55 8.47 7.53 1xswA3 GLN 13 HA 0.01 0.12 0.77 -0.75 4.36 4.50 1xswA3 GLN 13 HB2 0.01 0.24 0.11 -0.04 2.15 2.47 1xswA3 GLN 13 HB3 0.01 -0.07 0.17 -0.04 2.02 2.09 1xswA3 GLN 13 HG2 0.00 -0.18 -0.19 -0.04 2.40 1.99 1xswA3 GLN 13 HG3 0.00 0.22 0.06 -0.04 2.39 2.62 1xswA3 GLN 13 HE21 -0.00 -0.03 -0.09 -0.04 6.97 6.81 1xswA3 GLN 13 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 1xswA3 CYS 14 H 0.01 0.53 -0.35 -0.55 8.50 8.14 1xswA3 CYS 14 HA 0.03 0.10 0.51 -0.75 4.58 4.47 1xswA3 CYS 14 HB2 0.03 -0.00 -0.08 -0.04 2.97 2.88 1xswA3 CYS 14 HB3 0.04 -0.02 -0.18 -0.04 2.97 2.77 1xswA3 LEU 15 H 0.02 0.18 -0.27 -0.55 8.37 7.75 1xswA3 LEU 15 HA 0.03 0.08 0.33 -0.75 4.35 4.03 1xswA3 LEU 15 HB2 0.01 0.04 0.03 -0.04 1.64 1.68 1xswA3 LEU 15 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.56 1xswA3 LEU 15 HG 0.01 0.02 0.03 -0.04 1.64 1.66 1xswA3 LEU 15 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 1xswA3 LEU 15 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.72 1xswA3 LYS 16 H 0.01 0.13 -0.35 -0.55 8.42 7.66 1xswA3 LYS 16 HA 0.01 0.05 0.38 -0.75 4.32 4.00 1xswA3 LYS 16 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 1xswA3 LYS 16 HB3 0.01 0.10 -0.02 -0.04 1.79 1.84 1xswA3 LYS 16 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 1xswA3 LYS 16 HG3 0.01 -0.00 -0.04 -0.04 1.46 1.38 1xswA3 LYS 16 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1xswA3 LYS 16 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 1xswA3 LYS 16 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1xswA3 LYS 16 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1xswA3 PRO 17 HA 0.01 0.05 0.26 -0.51 4.44 4.25 1xswA3 PRO 17 HB2 0.01 0.09 -0.17 -0.04 2.28 2.16 1xswA3 PRO 17 HB3 0.01 -0.04 -0.11 -0.04 2.02 1.84 1xswA3 PRO 17 HG2 0.02 -0.01 0.00 -0.04 2.03 2.00 1xswA3 PRO 17 HG3 0.01 0.04 -0.02 -0.04 2.03 2.02 1xswA3 PRO 17 HD2 0.02 -0.10 -0.66 -0.04 3.68 2.89 1xswA3 PRO 17 HD3 0.01 0.13 0.07 -0.04 3.65 3.82 1xswA3 CYS 18 H 0.02 0.29 -0.74 -0.55 8.50 7.52 1xswA3 CYS 18 HA 0.01 0.08 0.28 -0.75 4.58 4.20 1xswA3 CYS 18 HB2 0.02 0.20 0.04 -0.04 2.97 3.19 1xswA3 CYS 18 HB3 0.02 -0.28 0.00 -0.04 2.97 2.67 1xswA3 LYS 19 H 0.01 0.55 -0.61 -0.55 8.42 7.81 1xswA3 LYS 19 HA 0.01 0.05 0.25 -0.75 4.32 3.87 1xswA3 LYS 19 HB2 0.00 0.07 0.03 -0.04 1.87 1.93 1xswA3 LYS 19 HB3 0.00 -0.06 0.08 -0.04 1.79 1.77 1xswA3 LYS 19 HG2 0.00 -0.05 -0.10 -0.04 1.46 1.27 1xswA3 LYS 19 HG3 0.00 0.14 -0.60 -0.04 1.46 0.96 1xswA3 LYS 19 HD2 0.00 -0.06 -0.09 -0.04 1.69 1.51 1xswA3 LYS 19 HD3 -0.00 -0.03 -0.10 -0.04 1.68 1.51 1xswA3 LYS 19 HE2 0.00 -0.04 -0.21 -0.04 2.99 2.70 1xswA3 LYS 19 HE3 0.00 0.14 -0.15 -0.04 2.99 2.93 1xswA3 ASP 20 H 0.01 0.12 -0.51 -0.55 8.40 7.47 1xswA3 ASP 20 HA 0.01 -0.04 0.25 -0.75 4.63 4.10 1xswA3 ASP 20 HB2 0.01 -0.04 -0.30 -0.04 2.71 2.34 1xswA3 ASP 20 HB3 0.01 0.12 0.27 -0.04 2.70 3.06 1xswA3 ALA 21 H 0.01 0.12 -0.13 -0.55 8.40 7.86 1xswA3 ALA 21 HA 0.01 0.22 0.54 -0.75 4.34 4.35 1xswA3 ALA 21 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 1xswA3 GLY 22 H 0.01 0.03 -0.52 -0.55 8.43 7.41 1xswA3 GLY 22 HA2 0.01 0.03 0.25 -0.51 4.01 3.79 1xswA3 GLY 22 HA3 0.01 0.15 0.59 -0.51 4.01 4.24 1xswA3 MET 23 H 0.02 -0.10 -0.38 -0.55 8.47 7.46 1xswA3 MET 23 HA 0.02 0.08 0.22 -0.75 4.52 4.09 1xswA3 MET 23 HB2 0.03 -0.11 -0.02 -0.04 2.15 2.00 1xswA3 MET 23 HB3 0.02 0.01 -0.14 -0.04 2.03 1.88 1xswA3 MET 23 HG2 0.06 0.10 -0.41 -0.04 2.63 2.33 1xswA3 MET 23 HG3 0.04 0.04 0.02 -0.04 2.56 2.63 1xswA3 MET 23 HE3 0.04 0.01 -0.26 -0.04 2.10 1.84 1xswA3 ARG 24 H 0.04 0.65 0.30 -0.55 8.46 8.89 1xswA3 ARG 24 HA 0.10 0.16 0.81 -0.75 4.34 4.67 1xswA3 ARG 24 HB2 0.02 0.05 -0.09 -0.04 1.90 1.84 1xswA3 ARG 24 HB3 0.03 0.00 -0.06 -0.04 1.80 1.73 1xswA3 ARG 24 HG2 0.16 -0.10 0.13 -0.04 1.67 1.83 1xswA3 ARG 24 HG3 0.07 0.05 -0.01 -0.04 1.67 1.74 1xswA3 ARG 24 HD2 0.40 -0.05 0.01 -0.04 3.22 3.54 1xswA3 ARG 24 HD3 0.14 -0.01 0.01 -0.04 3.22 3.32 1xswA3 PHE 25 H 0.32 0.15 0.07 -0.55 8.34 8.33 1xswA3 PHE 25 HA 0.00 -0.00 0.38 -0.75 4.62 4.25 1xswA3 PHE 25 HB2 0.00 0.21 -0.23 -0.04 3.15 3.10 1xswA3 PHE 25 HB3 -0.00 -0.00 -0.01 -0.04 3.06 3.01 1xswA3 PHE 25 HD2 -0.00 -0.04 -0.02 -0.04 7.28 7.17 1xswA3 PHE 25 HE2 -0.00 0.00 -0.01 -0.04 7.38 7.32 1xswA3 PHE 25 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27 1xswA3 GLY 26 H 0.20 0.52 0.37 -0.55 8.43 8.97 1xswA3 GLY 26 HA2 0.09 0.14 0.37 -0.51 4.01 4.10 1xswA3 GLY 26 HA3 0.07 0.05 0.69 -0.51 4.01 4.31 1xswA3 LYS 27 H 0.04 0.21 -0.06 -0.55 8.42 8.06 1xswA3 LYS 27 HA 0.01 -0.14 0.41 -0.75 4.32 3.85 1xswA3 LYS 27 HB2 0.06 -0.05 -0.15 -0.04 1.87 1.68 1xswA3 LYS 27 HB3 0.03 0.27 -0.05 -0.04 1.79 2.00 1xswA3 LYS 27 HG2 -0.04 0.01 -0.12 -0.04 1.46 1.26 1xswA3 LYS 27 HG3 -0.01 0.06 -0.09 -0.04 1.46 1.37 1xswA3 LYS 27 HD2 -0.00 -0.07 0.04 -0.04 1.69 1.62 1xswA3 LYS 27 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 1xswA3 LYS 27 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1xswA3 LYS 27 HE3 -0.02 0.04 0.00 -0.04 2.99 2.98 1xswA3 CYS 28 H 0.01 0.03 0.11 -0.55 8.50 8.09 1xswA3 CYS 28 HA 0.08 0.33 0.93 -0.75 4.58 5.16 1xswA3 CYS 28 HB2 0.03 0.07 -0.54 -0.04 2.97 2.48 1xswA3 CYS 28 HB3 0.02 -0.22 -0.54 -0.04 2.97 2.19 1xswA3 MET 29 H 0.08 0.61 0.19 -0.55 8.47 8.80 1xswA3 MET 29 HA 0.01 0.10 0.86 -0.75 4.52 4.74 1xswA3 MET 29 HB2 0.01 -0.01 0.01 -0.04 2.15 2.13 1xswA3 MET 29 HB3 -0.04 0.06 -0.18 -0.04 2.03 1.83 1xswA3 MET 29 HG2 0.05 0.05 -0.07 -0.04 2.63 2.63 1xswA3 MET 29 HG3 0.16 0.07 0.14 -0.04 2.56 2.89 1xswA3 MET 29 HE3 0.16 0.02 -0.05 -0.04 2.10 2.18 1xswA3 ASN 30 H 0.02 0.16 0.10 -0.55 8.53 8.25 1xswA3 ASN 30 HA 0.01 0.03 0.43 -0.75 4.76 4.48 1xswA3 ASN 30 HB2 0.03 0.05 -0.35 -0.04 2.88 2.57 1xswA3 ASN 30 HB3 0.02 0.05 0.15 -0.04 2.79 2.97 1xswA3 ASN 30 HD21 0.01 -0.09 0.08 -0.04 7.03 6.99 1xswA3 ASN 30 HD22 0.01 0.03 0.03 -0.04 7.74 7.76 1xswA3 ARG 31 H 0.03 0.33 0.51 -0.55 8.46 8.78 1xswA3 ARG 31 HA 0.02 0.35 0.59 -0.75 4.34 4.54 1xswA3 ARG 31 HB2 0.01 -0.02 -0.27 -0.04 1.90 1.58 1xswA3 ARG 31 HB3 0.01 -0.03 0.11 -0.04 1.80 1.86 1xswA3 ARG 31 HG2 0.01 -0.04 0.05 -0.04 1.67 1.64 1xswA3 ARG 31 HG3 0.01 -0.03 0.09 -0.04 1.67 1.70 1xswA3 ARG 31 HD2 0.01 0.20 0.16 -0.04 3.22 3.55 1xswA3 ARG 31 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 1xswA3 LYS 32 H 0.05 0.47 0.31 -0.55 8.42 8.69 1xswA3 LYS 32 HA 0.01 0.30 0.99 -0.75 4.32 4.86 1xswA3 LYS 32 HB2 0.08 -0.01 0.08 -0.04 1.87 1.98 1xswA3 LYS 32 HB3 -0.03 0.01 0.12 -0.04 1.79 1.86 1xswA3 LYS 32 HG2 0.03 -0.19 -0.26 -0.04 1.46 1.01 1xswA3 LYS 32 HG3 0.02 -0.00 -0.05 -0.04 1.46 1.39 1xswA3 LYS 32 HD2 0.00 0.25 0.02 -0.04 1.69 1.92 1xswA3 LYS 32 HD3 0.01 -0.04 -0.13 -0.04 1.68 1.48 1xswA3 LYS 32 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.88 1xswA3 LYS 32 HE3 -0.01 -0.00 -0.08 -0.04 2.99 2.85 1xswA3 CYS 33 H -0.01 0.15 0.42 -0.55 8.50 8.51 1xswA3 CYS 33 HA 0.13 0.16 1.04 -0.75 4.58 5.16 1xswA3 CYS 33 HB2 0.03 -0.00 -0.09 -0.04 2.97 2.86 1xswA3 CYS 33 HB3 0.01 -0.01 -0.06 -0.04 2.97 2.87 1xswA3 HIS 34 H 0.19 0.36 0.26 -0.55 8.41 8.66 1xswA3 HIS 34 HA 0.01 0.16 1.03 -0.75 4.63 5.07 1xswA3 HIS 34 HB2 0.02 0.21 0.14 -0.04 3.26 3.60 1xswA3 HIS 34 HB3 0.01 -0.01 0.03 -0.04 3.20 3.19 1xswA3 HIS 34 HD2 0.01 -0.03 -0.37 -0.04 6.97 6.54 1xswA3 HIS 34 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.62 1xswA3 CYS 35 H 0.04 0.04 0.31 -0.55 8.50 8.34 1xswA3 CYS 35 HA 0.05 0.16 1.04 -0.75 4.58 5.08 1xswA3 CYS 35 HB2 0.01 -0.12 0.00 -0.04 2.97 2.82 1xswA3 CYS 35 HB3 0.02 0.18 -0.20 -0.04 2.97 2.93 1xswA3 THR 36 H 0.04 0.09 0.16 -0.55 8.28 8.01 1xswA3 THR 36 HA 0.01 0.29 0.98 -0.75 4.39 4.92 1xswA3 THR 36 HB -0.01 -0.05 0.20 -0.04 4.32 4.42 1xswA3 THR 36 HG23 -0.03 0.03 0.01 -0.04 1.22 1.19 1xswA3 PRO 37 HA 0.00 0.04 0.25 -0.51 4.44 4.22 1xswA3 PRO 37 HB2 -0.00 0.01 -0.07 -0.04 2.28 2.17 1xswA3 PRO 37 HB3 0.00 0.07 0.01 -0.04 2.02 2.06 1xswA3 PRO 37 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 1xswA3 PRO 37 HG3 -0.00 0.08 0.06 -0.04 2.03 2.12 1xswA3 PRO 37 HD2 -0.00 0.10 0.32 -0.04 3.68 4.06 1xswA3 PRO 37 HD3 0.01 0.37 0.23 -0.04 3.65 4.22 1xswA3 LYS 38 H -0.00 0.26 0.05 -0.55 8.42 8.17 1xswA3 LYS 38 HA -0.03 0.07 0.20 -0.75 4.32 3.80 1xswA3 LYS 38 HB2 0.00 0.08 0.09 -0.04 1.87 2.01 1xswA3 LYS 38 HB3 -0.00 0.01 0.09 -0.04 1.79 1.85 1xswA3 LYS 38 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.44 1xswA3 LYS 38 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 1xswA3 LYS 38 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1xswA3 LYS 38 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1xswA3 LYS 38 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 1xswA3 LYS 38 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95