============================================================================= 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 10.165 1.464 3.549 -99.200 -91.000 HIS 34 0.900 0.124 1.811 5.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xswA5 GLY 1 HA2 -0.01 -0.04 0.14 -0.51 4.01 3.59 1xswA5 GLY 1 HA3 -0.01 -0.07 0.20 -0.51 4.01 3.62 1xswA5 VAL 2 H -0.02 0.15 0.06 -0.55 8.24 7.89 1xswA5 VAL 2 HA -0.01 0.15 0.98 -0.75 4.13 4.49 1xswA5 VAL 2 HB -0.02 0.02 0.08 -0.04 2.12 2.16 1xswA5 VAL 2 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 1xswA5 VAL 2 HG23 -0.01 0.00 -0.14 -0.04 0.95 0.76 1xswA5 GLU 3 H -0.02 0.15 0.14 -0.55 8.60 8.33 1xswA5 GLU 3 HA -0.06 0.23 0.87 -0.75 4.29 4.58 1xswA5 GLU 3 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 1xswA5 GLU 3 HB3 -0.02 -0.07 0.10 -0.04 1.99 1.95 1xswA5 GLU 3 HG2 -0.05 0.28 0.10 -0.04 2.34 2.63 1xswA5 GLU 3 HG3 -0.02 -0.03 -0.22 -0.04 2.34 2.02 1xswA5 ILE 4 H -0.05 0.09 0.18 -0.55 8.25 7.92 1xswA5 ILE 4 HA -0.01 0.15 0.84 -0.75 4.18 4.40 1xswA5 ILE 4 HB -0.01 0.05 -0.11 -0.04 1.89 1.77 1xswA5 ILE 4 HG12 -0.02 0.07 -0.14 -0.04 1.49 1.35 1xswA5 ILE 4 HG13 -0.03 -0.13 -0.10 -0.04 1.21 0.90 1xswA5 ILE 4 HG23 -0.02 0.05 -0.34 -0.04 0.93 0.57 1xswA5 ILE 4 HD13 0.00 0.02 -0.59 -0.04 0.88 0.27 1xswA5 ASN 5 H 0.00 0.19 0.10 -0.55 8.53 8.27 1xswA5 ASN 5 HA 0.02 0.47 1.09 -0.75 4.76 5.59 1xswA5 ASN 5 HB2 0.02 -0.02 0.05 -0.04 2.88 2.88 1xswA5 ASN 5 HB3 0.02 0.02 0.05 -0.04 2.79 2.83 1xswA5 ASN 5 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1xswA5 ASN 5 HD22 0.01 0.00 0.04 -0.04 7.74 7.74 1xswA5 VAL 6 H 0.02 0.19 0.26 -0.55 8.24 8.15 1xswA5 VAL 6 HA 0.01 0.18 0.82 -0.75 4.13 4.39 1xswA5 VAL 6 HB 0.01 -0.04 -0.17 -0.04 2.12 1.87 1xswA5 VAL 6 HG13 0.01 0.03 -0.08 -0.04 0.97 0.88 1xswA5 VAL 6 HG23 0.00 0.02 -0.46 -0.04 0.95 0.48 1xswA5 LYS 7 H 0.01 0.15 0.10 -0.55 8.42 8.13 1xswA5 LYS 7 HA 0.01 0.35 0.46 -0.75 4.32 4.39 1xswA5 LYS 7 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 1xswA5 LYS 7 HB3 0.01 0.02 0.14 -0.04 1.79 1.91 1xswA5 LYS 7 HG2 0.01 -0.06 0.20 -0.04 1.46 1.57 1xswA5 LYS 7 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 1xswA5 LYS 7 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 1xswA5 LYS 7 HD3 0.00 -0.00 0.07 -0.04 1.68 1.71 1xswA5 LYS 7 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 1xswA5 LYS 7 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1xswA5 CYS 8 H 0.02 0.15 -0.19 -0.55 8.50 7.93 1xswA5 CYS 8 HA 0.01 0.18 0.64 -0.75 4.58 4.65 1xswA5 CYS 8 HB2 0.02 0.11 -0.25 -0.04 2.97 2.81 1xswA5 CYS 8 HB3 0.02 0.04 -0.39 -0.04 2.97 2.61 1xswA5 SER 9 H 0.01 0.24 0.03 -0.55 8.46 8.19 1xswA5 SER 9 HA 0.01 0.10 0.79 -0.75 4.49 4.64 1xswA5 SER 9 HB2 0.01 -0.01 -0.07 -0.04 3.95 3.84 1xswA5 SER 9 HB3 0.01 0.09 -0.04 -0.04 3.93 3.94 1xswA5 GLY 10 H 0.01 0.11 -0.06 -0.55 8.43 7.94 1xswA5 GLY 10 HA2 0.02 0.04 0.40 -0.51 4.01 3.96 1xswA5 GLY 10 HA3 0.01 0.14 0.47 -0.51 4.01 4.12 1xswA5 SER 11 H 0.03 0.16 0.20 -0.55 8.46 8.30 1xswA5 SER 11 HA 0.05 0.06 0.50 -0.75 4.49 4.34 1xswA5 SER 11 HB2 0.07 -0.08 0.21 -0.04 3.95 4.11 1xswA5 SER 11 HB3 0.05 0.00 0.23 -0.04 3.93 4.17 1xswA5 PRO 12 HA -0.02 0.08 0.37 -0.51 4.44 4.35 1xswA5 PRO 12 HB2 -0.00 0.07 -0.06 -0.04 2.28 2.25 1xswA5 PRO 12 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1xswA5 PRO 12 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 1xswA5 PRO 12 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1xswA5 PRO 12 HD2 0.01 0.03 0.02 -0.04 3.68 3.70 1xswA5 PRO 12 HD3 0.03 0.07 0.21 -0.04 3.65 3.91 1xswA5 GLN 13 H 0.01 0.22 -0.78 -0.55 8.47 7.37 1xswA5 GLN 13 HA 0.00 0.10 0.69 -0.75 4.36 4.40 1xswA5 GLN 13 HB2 0.01 -0.00 0.13 -0.04 2.15 2.24 1xswA5 GLN 13 HB3 0.01 0.08 -0.00 -0.04 2.02 2.07 1xswA5 GLN 13 HG2 0.01 -0.11 0.09 -0.04 2.40 2.35 1xswA5 GLN 13 HG3 0.01 -0.03 0.11 -0.04 2.39 2.43 1xswA5 GLN 13 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 1xswA5 GLN 13 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 1xswA5 CYS 14 H 0.02 0.44 -0.13 -0.55 8.50 8.28 1xswA5 CYS 14 HA 0.02 0.02 0.34 -0.75 4.58 4.21 1xswA5 CYS 14 HB2 0.05 -0.04 -0.12 -0.04 2.97 2.82 1xswA5 CYS 14 HB3 0.06 0.21 -0.09 -0.04 2.97 3.11 1xswA5 LEU 15 H 0.01 0.16 -0.61 -0.55 8.37 7.39 1xswA5 LEU 15 HA 0.00 0.05 0.32 -0.75 4.35 3.97 1xswA5 LEU 15 HB2 -0.01 0.06 0.00 -0.04 1.64 1.64 1xswA5 LEU 15 HB3 -0.02 -0.02 -0.00 -0.04 1.64 1.56 1xswA5 LEU 15 HG -0.02 0.06 -0.00 -0.04 1.64 1.65 1xswA5 LEU 15 HD13 -0.06 0.00 0.05 -0.04 0.93 0.88 1xswA5 LEU 15 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.77 1xswA5 LYS 16 H -0.00 0.24 -0.26 -0.55 8.42 7.84 1xswA5 LYS 16 HA -0.00 0.03 0.42 -0.75 4.32 4.01 1xswA5 LYS 16 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.86 1xswA5 LYS 16 HB3 0.00 0.15 0.12 -0.04 1.79 2.02 1xswA5 LYS 16 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.36 1xswA5 LYS 16 HG3 -0.00 0.03 -0.32 -0.04 1.46 1.12 1xswA5 LYS 16 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 1xswA5 LYS 16 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1xswA5 LYS 16 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.89 1xswA5 LYS 16 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1xswA5 PRO 17 HA 0.00 0.02 0.26 -0.51 4.44 4.22 1xswA5 PRO 17 HB2 0.01 0.07 -0.14 -0.04 2.28 2.18 1xswA5 PRO 17 HB3 0.01 -0.05 -0.11 -0.04 2.02 1.83 1xswA5 PRO 17 HG2 0.01 -0.04 -0.11 -0.04 2.03 1.85 1xswA5 PRO 17 HG3 0.01 0.02 -0.06 -0.04 2.03 1.96 1xswA5 PRO 17 HD2 0.01 -0.02 -0.33 -0.04 3.68 3.30 1xswA5 PRO 17 HD3 0.00 0.12 0.15 -0.04 3.65 3.88 1xswA5 CYS 18 H 0.00 0.40 -0.46 -0.55 8.50 7.89 1xswA5 CYS 18 HA -0.01 0.01 0.38 -0.75 4.58 4.21 1xswA5 CYS 18 HB2 0.00 0.19 0.04 -0.04 2.97 3.16 1xswA5 CYS 18 HB3 -0.01 0.02 -0.08 -0.04 2.97 2.86 1xswA5 LYS 19 H -0.00 0.25 -0.37 -0.55 8.42 7.74 1xswA5 LYS 19 HA -0.01 0.04 0.33 -0.75 4.32 3.93 1xswA5 LYS 19 HB2 -0.01 0.12 -0.06 -0.04 1.87 1.88 1xswA5 LYS 19 HB3 -0.01 -0.17 0.13 -0.04 1.79 1.69 1xswA5 LYS 19 HG2 -0.00 -0.09 -0.05 -0.04 1.46 1.28 1xswA5 LYS 19 HG3 -0.00 0.26 -0.32 -0.04 1.46 1.35 1xswA5 LYS 19 HD2 -0.00 0.23 -0.23 -0.04 1.69 1.65 1xswA5 LYS 19 HD3 -0.01 -0.07 -0.16 -0.04 1.68 1.41 1xswA5 LYS 19 HE2 -0.00 -0.05 -0.05 -0.04 2.99 2.84 1xswA5 LYS 19 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1xswA5 ASP 20 H -0.01 0.14 0.09 -0.55 8.40 8.07 1xswA5 ASP 20 HA -0.01 0.18 0.79 -0.75 4.63 4.83 1xswA5 ASP 20 HB2 -0.01 -0.00 0.19 -0.04 2.71 2.85 1xswA5 ASP 20 HB3 -0.01 0.00 0.23 -0.04 2.70 2.89 1xswA5 ALA 21 H -0.01 0.52 -0.40 -0.55 8.40 7.97 1xswA5 ALA 21 HA -0.01 0.14 0.65 -0.75 4.34 4.36 1xswA5 ALA 21 HB3 -0.01 0.06 0.04 -0.04 1.41 1.45 1xswA5 GLY 22 H -0.01 0.05 -0.33 -0.55 8.43 7.59 1xswA5 GLY 22 HA2 -0.00 0.00 0.23 -0.51 4.01 3.73 1xswA5 GLY 22 HA3 -0.01 0.17 0.82 -0.51 4.01 4.48 1xswA5 MET 23 H -0.01 -0.01 0.00 -0.55 8.47 7.91 1xswA5 MET 23 HA -0.01 0.57 0.88 -0.75 4.52 5.20 1xswA5 MET 23 HB2 -0.06 -0.04 -0.11 -0.04 2.15 1.89 1xswA5 MET 23 HB3 -0.03 0.04 -0.00 -0.04 2.03 2.00 1xswA5 MET 23 HG2 -0.01 0.10 -0.07 -0.04 2.63 2.61 1xswA5 MET 23 HG3 -0.08 -0.02 0.10 -0.04 2.56 2.51 1xswA5 MET 23 HE3 0.06 -0.02 -0.31 -0.04 2.10 1.79 1xswA5 ARG 24 H 0.03 0.36 0.21 -0.55 8.46 8.50 1xswA5 ARG 24 HA 0.03 0.12 0.80 -0.75 4.34 4.54 1xswA5 ARG 24 HB2 0.07 0.05 -0.01 -0.04 1.90 1.97 1xswA5 ARG 24 HB3 0.09 -0.05 0.00 -0.04 1.80 1.80 1xswA5 ARG 24 HG2 0.03 -0.04 -0.06 -0.04 1.67 1.55 1xswA5 ARG 24 HG3 0.01 0.17 -0.14 -0.04 1.67 1.67 1xswA5 ARG 24 HD2 0.01 0.02 -0.59 -0.04 3.22 2.62 1xswA5 ARG 24 HD3 0.03 0.03 -0.16 -0.04 3.22 3.08 1xswA5 PHE 25 H 0.03 0.10 0.08 -0.55 8.34 8.01 1xswA5 PHE 25 HA 0.03 -0.04 0.36 -0.75 4.62 4.21 1xswA5 PHE 25 HB2 0.02 -0.04 -0.15 -0.04 3.15 2.95 1xswA5 PHE 25 HB3 0.04 0.07 0.16 -0.04 3.06 3.29 1xswA5 PHE 25 HD2 0.02 0.01 -0.11 -0.04 7.28 7.16 1xswA5 PHE 25 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.30 1xswA5 PHE 25 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1xswA5 GLY 26 H 0.14 0.11 -0.01 -0.55 8.43 8.12 1xswA5 GLY 26 HA2 0.29 0.19 0.98 -0.51 4.01 4.96 1xswA5 GLY 26 HA3 0.19 0.12 0.23 -0.51 4.01 4.03 1xswA5 LYS 27 H 0.08 0.18 0.13 -0.55 8.42 8.26 1xswA5 LYS 27 HA 0.08 0.03 0.74 -0.75 4.32 4.42 1xswA5 LYS 27 HB2 -0.03 0.04 0.08 -0.04 1.87 1.92 1xswA5 LYS 27 HB3 0.00 0.03 0.03 -0.04 1.79 1.82 1xswA5 LYS 27 HG2 0.12 -0.02 -0.10 -0.04 1.46 1.43 1xswA5 LYS 27 HG3 0.00 0.05 -0.01 -0.04 1.46 1.46 1xswA5 LYS 27 HD2 0.02 0.04 0.04 -0.04 1.69 1.75 1xswA5 LYS 27 HD3 0.04 -0.10 0.14 -0.04 1.68 1.72 1xswA5 LYS 27 HE2 0.15 0.01 -0.01 -0.04 2.99 3.10 1xswA5 LYS 27 HE3 0.07 0.04 0.01 -0.04 2.99 3.07 1xswA5 CYS 28 H 0.03 0.08 0.12 -0.55 8.50 8.18 1xswA5 CYS 28 HA 0.03 0.35 0.88 -0.75 4.58 5.08 1xswA5 CYS 28 HB2 0.03 0.07 -0.62 -0.04 2.97 2.41 1xswA5 CYS 28 HB3 0.02 -0.17 -0.40 -0.04 2.97 2.37 1xswA5 MET 29 H 0.01 0.40 0.20 -0.55 8.47 8.54 1xswA5 MET 29 HA 0.01 0.05 0.65 -0.75 4.52 4.47 1xswA5 MET 29 HB2 -0.01 0.00 -0.25 -0.04 2.15 1.85 1xswA5 MET 29 HB3 -0.00 0.02 -0.05 -0.04 2.03 1.96 1xswA5 MET 29 HG2 -0.00 -0.06 0.15 -0.04 2.63 2.68 1xswA5 MET 29 HG3 -0.00 0.07 0.04 -0.04 2.56 2.63 1xswA5 MET 29 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 1xswA5 ASN 30 H 0.00 0.15 0.12 -0.55 8.53 8.26 1xswA5 ASN 30 HA 0.00 0.03 0.44 -0.75 4.76 4.48 1xswA5 ASN 30 HB2 0.00 -0.03 -0.37 -0.04 2.88 2.44 1xswA5 ASN 30 HB3 0.01 0.02 0.24 -0.04 2.79 3.02 1xswA5 ASN 30 HD21 0.00 -0.06 0.06 -0.04 7.03 6.99 1xswA5 ASN 30 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 1xswA5 ARG 31 H 0.01 0.52 0.41 -0.55 8.46 8.84 1xswA5 ARG 31 HA 0.01 0.33 0.36 -0.75 4.34 4.29 1xswA5 ARG 31 HB2 0.01 -0.07 0.22 -0.04 1.90 2.01 1xswA5 ARG 31 HB3 0.01 0.21 0.23 -0.04 1.80 2.20 1xswA5 ARG 31 HG2 0.01 -0.10 -0.47 -0.04 1.67 1.06 1xswA5 ARG 31 HG3 0.01 0.01 -0.09 -0.04 1.67 1.56 1xswA5 ARG 31 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 1xswA5 ARG 31 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1xswA5 LYS 32 H 0.02 0.23 0.30 -0.55 8.42 8.41 1xswA5 LYS 32 HA 0.02 0.23 0.91 -0.75 4.32 4.73 1xswA5 LYS 32 HB2 0.03 0.07 0.03 -0.04 1.87 1.95 1xswA5 LYS 32 HB3 0.02 0.03 -0.02 -0.04 1.79 1.77 1xswA5 LYS 32 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 1xswA5 LYS 32 HG3 0.01 0.03 0.24 -0.04 1.46 1.70 1xswA5 LYS 32 HD2 0.02 -0.25 0.23 -0.04 1.69 1.65 1xswA5 LYS 32 HD3 0.03 0.09 -0.29 -0.04 1.68 1.47 1xswA5 LYS 32 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1xswA5 LYS 32 HE3 -0.01 -0.06 -0.06 -0.04 2.99 2.83 1xswA5 CYS 33 H 0.03 0.06 0.36 -0.55 8.50 8.40 1xswA5 CYS 33 HA 0.06 0.17 1.00 -0.75 4.58 5.07 1xswA5 CYS 33 HB2 0.03 0.04 0.09 -0.04 2.97 3.09 1xswA5 CYS 33 HB3 0.03 0.11 -0.14 -0.04 2.97 2.93 1xswA5 HIS 34 H 0.17 0.24 0.20 -0.55 8.41 8.47 1xswA5 HIS 34 HA 0.01 0.22 1.03 -0.75 4.63 5.14 1xswA5 HIS 34 HB2 0.01 0.01 0.03 -0.04 3.26 3.27 1xswA5 HIS 34 HB3 0.01 -0.01 0.01 -0.04 3.20 3.17 1xswA5 HIS 34 HD2 0.01 0.00 -0.08 -0.04 6.97 6.86 1xswA5 HIS 34 HE1 0.03 0.16 0.03 -0.04 7.75 7.92 1xswA5 CYS 35 H -0.19 0.12 0.23 -0.55 8.50 8.11 1xswA5 CYS 35 HA -0.26 0.18 0.99 -0.75 4.58 4.75 1xswA5 CYS 35 HB2 -0.08 -0.21 0.12 -0.04 2.97 2.76 1xswA5 CYS 35 HB3 -0.10 0.24 0.03 -0.04 2.97 3.11 1xswA5 THR 36 H -0.20 0.12 0.09 -0.55 8.28 7.75 1xswA5 THR 36 HA -0.11 0.24 0.97 -0.75 4.39 4.73 1xswA5 THR 36 HB -0.03 -0.03 -0.03 -0.04 4.32 4.18 1xswA5 THR 36 HG23 0.03 -0.05 0.17 -0.04 1.22 1.33 1xswA5 PRO 37 HA -0.02 0.21 0.40 -0.51 4.44 4.52 1xswA5 PRO 37 HB2 -0.01 0.13 0.02 -0.04 2.28 2.38 1xswA5 PRO 37 HB3 -0.02 -0.03 0.13 -0.04 2.02 2.06 1xswA5 PRO 37 HG2 -0.01 0.09 0.04 -0.04 2.03 2.11 1xswA5 PRO 37 HG3 -0.02 -0.09 -0.03 -0.04 2.03 1.85 1xswA5 PRO 37 HD2 -0.03 0.06 0.18 -0.04 3.68 3.84 1xswA5 PRO 37 HD3 -0.05 0.28 -0.13 -0.04 3.65 3.71 1xswA5 LYS 38 H -0.00 0.17 0.17 -0.55 8.42 8.20 1xswA5 LYS 38 HA 0.01 0.11 0.26 -0.75 4.32 3.94 1xswA5 LYS 38 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 1xswA5 LYS 38 HB3 0.00 -0.02 0.11 -0.04 1.79 1.84 1xswA5 LYS 38 HG2 0.01 -0.03 0.04 -0.04 1.46 1.43 1xswA5 LYS 38 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 1xswA5 LYS 38 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1xswA5 LYS 38 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 1xswA5 LYS 38 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1xswA5 LYS 38 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94