============================================================================= 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 9.580 3.183 4.021 -99.200 -91.000 HIS 34 0.900 -3.084 0.400 6.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xswA4 GLY 1 HA2 0.00 -0.04 0.16 -0.51 4.01 3.63 1xswA4 GLY 1 HA3 0.00 -0.10 0.20 -0.51 4.01 3.60 1xswA4 VAL 2 H -0.00 0.14 0.05 -0.55 8.24 7.87 1xswA4 VAL 2 HA -0.01 0.16 0.96 -0.75 4.13 4.48 1xswA4 VAL 2 HB -0.01 -0.03 0.02 -0.04 2.12 2.07 1xswA4 VAL 2 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.81 1xswA4 VAL 2 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1xswA4 GLU 3 H -0.03 0.19 0.14 -0.55 8.60 8.35 1xswA4 GLU 3 HA -0.07 0.21 0.97 -0.75 4.29 4.64 1xswA4 GLU 3 HB2 -0.08 0.07 -0.02 -0.04 2.09 2.02 1xswA4 GLU 3 HB3 -0.09 -0.02 0.04 -0.04 1.99 1.88 1xswA4 GLU 3 HG2 -0.26 0.00 -0.06 -0.04 2.34 1.98 1xswA4 GLU 3 HG3 -0.32 -0.16 0.26 -0.04 2.34 2.09 1xswA4 ILE 4 H -0.12 0.08 0.18 -0.55 8.25 7.85 1xswA4 ILE 4 HA -0.05 0.13 0.77 -0.75 4.18 4.28 1xswA4 ILE 4 HB -0.02 0.05 -0.11 -0.04 1.89 1.77 1xswA4 ILE 4 HG12 -0.01 0.08 -0.14 -0.04 1.49 1.38 1xswA4 ILE 4 HG13 -0.03 -0.14 -0.13 -0.04 1.21 0.87 1xswA4 ILE 4 HG23 -0.02 0.02 -0.38 -0.04 0.93 0.51 1xswA4 ILE 4 HD13 -0.00 0.03 -0.58 -0.04 0.88 0.29 1xswA4 ASN 5 H -0.03 0.18 0.10 -0.55 8.53 8.24 1xswA4 ASN 5 HA -0.01 0.46 1.11 -0.75 4.76 5.56 1xswA4 ASN 5 HB2 -0.00 0.00 0.06 -0.04 2.88 2.90 1xswA4 ASN 5 HB3 0.00 0.03 0.10 -0.04 2.79 2.88 1xswA4 ASN 5 HD21 -0.03 0.03 -0.05 -0.04 7.03 6.94 1xswA4 ASN 5 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.63 1xswA4 VAL 6 H 0.01 0.13 0.24 -0.55 8.24 8.08 1xswA4 VAL 6 HA 0.01 0.17 0.80 -0.75 4.13 4.35 1xswA4 VAL 6 HB 0.01 -0.04 -0.19 -0.04 2.12 1.86 1xswA4 VAL 6 HG13 0.01 0.03 -0.08 -0.04 0.97 0.88 1xswA4 VAL 6 HG23 -0.00 0.03 -0.46 -0.04 0.95 0.48 1xswA4 LYS 7 H 0.01 0.14 0.07 -0.55 8.42 8.08 1xswA4 LYS 7 HA 0.01 0.16 0.11 -0.75 4.32 3.84 1xswA4 LYS 7 HB2 0.01 -0.04 0.05 -0.04 1.87 1.84 1xswA4 LYS 7 HB3 0.01 0.09 0.13 -0.04 1.79 1.97 1xswA4 LYS 7 HG2 0.01 -0.05 0.20 -0.04 1.46 1.57 1xswA4 LYS 7 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 1xswA4 LYS 7 HD2 0.01 0.03 0.08 -0.04 1.69 1.76 1xswA4 LYS 7 HD3 0.00 -0.01 0.06 -0.04 1.68 1.69 1xswA4 LYS 7 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 1xswA4 LYS 7 HE3 0.00 0.00 0.03 -0.04 2.99 2.99 1xswA4 CYS 8 H 0.01 0.22 0.04 -0.55 8.50 8.23 1xswA4 CYS 8 HA 0.01 0.16 0.74 -0.75 4.58 4.73 1xswA4 CYS 8 HB2 0.02 0.07 -0.17 -0.04 2.97 2.85 1xswA4 CYS 8 HB3 0.02 0.07 -0.24 -0.04 2.97 2.78 1xswA4 SER 9 H 0.01 0.23 0.10 -0.55 8.46 8.25 1xswA4 SER 9 HA 0.01 0.10 0.95 -0.75 4.49 4.79 1xswA4 SER 9 HB2 0.01 0.00 -0.02 -0.04 3.95 3.89 1xswA4 SER 9 HB3 0.01 0.02 0.01 -0.04 3.93 3.92 1xswA4 GLY 10 H 0.00 0.10 0.04 -0.55 8.43 8.03 1xswA4 GLY 10 HA2 0.00 0.01 0.38 -0.51 4.01 3.90 1xswA4 GLY 10 HA3 0.01 0.11 0.41 -0.51 4.01 4.03 1xswA4 SER 11 H 0.00 0.13 0.17 -0.55 8.46 8.21 1xswA4 SER 11 HA 0.01 0.04 0.51 -0.75 4.49 4.30 1xswA4 SER 11 HB2 0.00 0.09 0.06 -0.04 3.95 4.06 1xswA4 SER 11 HB3 -0.01 -0.06 0.19 -0.04 3.93 4.00 1xswA4 PRO 12 HA 0.05 0.13 0.37 -0.51 4.44 4.48 1xswA4 PRO 12 HB2 0.02 0.05 -0.05 -0.04 2.28 2.25 1xswA4 PRO 12 HB3 0.03 0.05 0.10 -0.04 2.02 2.17 1xswA4 PRO 12 HG2 0.01 0.04 0.06 -0.04 2.03 2.11 1xswA4 PRO 12 HG3 0.02 0.06 0.08 -0.04 2.03 2.16 1xswA4 PRO 12 HD2 0.01 0.02 0.07 -0.04 3.68 3.74 1xswA4 PRO 12 HD3 0.01 0.06 0.22 -0.04 3.65 3.89 1xswA4 GLN 13 H 0.02 0.17 -0.77 -0.55 8.47 7.35 1xswA4 GLN 13 HA 0.02 0.10 0.70 -0.75 4.36 4.42 1xswA4 GLN 13 HB2 0.01 0.25 0.09 -0.04 2.15 2.46 1xswA4 GLN 13 HB3 0.01 -0.10 0.16 -0.04 2.02 2.05 1xswA4 GLN 13 HG2 0.01 -0.08 -0.09 -0.04 2.40 2.21 1xswA4 GLN 13 HG3 0.01 -0.03 0.07 -0.04 2.39 2.40 1xswA4 GLN 13 HE21 0.01 -0.01 0.05 -0.04 6.97 6.98 1xswA4 GLN 13 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 1xswA4 CYS 14 H 0.03 0.57 -0.19 -0.55 8.50 8.36 1xswA4 CYS 14 HA 0.03 -0.00 0.38 -0.75 4.58 4.23 1xswA4 CYS 14 HB2 0.03 -0.08 -0.12 -0.04 2.97 2.77 1xswA4 CYS 14 HB3 0.05 0.28 -0.19 -0.04 2.97 3.07 1xswA4 LEU 15 H 0.03 0.17 -0.55 -0.55 8.37 7.48 1xswA4 LEU 15 HA 0.03 0.08 0.31 -0.75 4.35 4.02 1xswA4 LEU 15 HB2 0.02 0.07 0.07 -0.04 1.64 1.76 1xswA4 LEU 15 HB3 0.02 -0.05 -0.08 -0.04 1.64 1.49 1xswA4 LEU 15 HG 0.05 0.16 0.10 -0.04 1.64 1.91 1xswA4 LEU 15 HD13 0.03 -0.03 0.07 -0.04 0.93 0.96 1xswA4 LEU 15 HD23 0.02 -0.04 -0.03 -0.04 0.89 0.80 1xswA4 LYS 16 H 0.02 0.24 -0.26 -0.55 8.42 7.86 1xswA4 LYS 16 HA 0.01 0.02 0.41 -0.75 4.32 4.01 1xswA4 LYS 16 HB2 0.01 0.03 0.13 -0.04 1.87 2.00 1xswA4 LYS 16 HB3 0.01 0.05 0.00 -0.04 1.79 1.81 1xswA4 LYS 16 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.39 1xswA4 LYS 16 HG3 0.01 -0.02 0.04 -0.04 1.46 1.44 1xswA4 LYS 16 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1xswA4 LYS 16 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1xswA4 LYS 16 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1xswA4 LYS 16 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1xswA4 PRO 17 HA 0.01 0.01 0.27 -0.51 4.44 4.22 1xswA4 PRO 17 HB2 0.02 0.08 -0.13 -0.04 2.28 2.21 1xswA4 PRO 17 HB3 0.01 -0.06 -0.11 -0.04 2.02 1.82 1xswA4 PRO 17 HG2 0.02 -0.03 -0.06 -0.04 2.03 1.92 1xswA4 PRO 17 HG3 0.01 0.01 -0.03 -0.04 2.03 1.98 1xswA4 PRO 17 HD2 0.02 -0.03 -0.33 -0.04 3.68 3.29 1xswA4 PRO 17 HD3 0.01 0.09 0.16 -0.04 3.65 3.87 1xswA4 CYS 18 H 0.02 0.49 -0.44 -0.55 8.50 8.02 1xswA4 CYS 18 HA 0.00 -0.01 0.36 -0.75 4.58 4.17 1xswA4 CYS 18 HB2 0.02 0.25 0.06 -0.04 2.97 3.26 1xswA4 CYS 18 HB3 0.02 -0.01 -0.08 -0.04 2.97 2.85 1xswA4 LYS 19 H 0.01 0.27 -0.41 -0.55 8.42 7.73 1xswA4 LYS 19 HA 0.00 0.05 0.31 -0.75 4.32 3.93 1xswA4 LYS 19 HB2 0.00 0.10 -0.52 -0.04 1.87 1.42 1xswA4 LYS 19 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 1xswA4 LYS 19 HG2 0.00 -0.17 0.09 -0.04 1.46 1.34 1xswA4 LYS 19 HG3 0.00 0.09 0.03 -0.04 1.46 1.54 1xswA4 LYS 19 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 1xswA4 LYS 19 HD3 -0.00 0.05 -0.06 -0.04 1.68 1.63 1xswA4 LYS 19 HE2 -0.00 -0.07 -0.06 -0.04 2.99 2.81 1xswA4 LYS 19 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1xswA4 ASP 20 H 0.00 0.15 0.06 -0.55 8.40 8.06 1xswA4 ASP 20 HA -0.00 0.16 0.79 -0.75 4.63 4.83 1xswA4 ASP 20 HB2 -0.00 0.01 0.20 -0.04 2.71 2.88 1xswA4 ASP 20 HB3 -0.00 -0.00 0.16 -0.04 2.70 2.81 1xswA4 ALA 21 H 0.00 0.45 -0.35 -0.55 8.40 7.95 1xswA4 ALA 21 HA -0.00 0.16 0.64 -0.75 4.34 4.38 1xswA4 ALA 21 HB3 -0.00 0.05 0.01 -0.04 1.41 1.42 1xswA4 GLY 22 H -0.00 0.04 -0.28 -0.55 8.43 7.64 1xswA4 GLY 22 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 1xswA4 GLY 22 HA3 -0.00 0.16 0.78 -0.51 4.01 4.44 1xswA4 MET 23 H 0.00 -0.07 -0.06 -0.55 8.47 7.79 1xswA4 MET 23 HA 0.01 0.27 0.38 -0.75 4.52 4.43 1xswA4 MET 23 HB2 0.03 -0.13 0.14 -0.04 2.15 2.15 1xswA4 MET 23 HB3 0.01 0.02 -0.10 -0.04 2.03 1.92 1xswA4 MET 23 HG2 0.02 0.05 -0.06 -0.04 2.63 2.59 1xswA4 MET 23 HG3 0.01 -0.10 -0.06 -0.04 2.56 2.37 1xswA4 MET 23 HE3 0.03 -0.03 -0.39 -0.04 2.10 1.67 1xswA4 ARG 24 H 0.05 0.19 0.27 -0.55 8.46 8.42 1xswA4 ARG 24 HA -0.03 0.14 0.76 -0.75 4.34 4.46 1xswA4 ARG 24 HB2 0.04 0.15 -0.06 -0.04 1.90 1.99 1xswA4 ARG 24 HB3 0.01 -0.06 -0.05 -0.04 1.80 1.65 1xswA4 ARG 24 HG2 -0.10 -0.07 0.01 -0.04 1.67 1.46 1xswA4 ARG 24 HG3 -0.05 0.15 0.03 -0.04 1.67 1.75 1xswA4 ARG 24 HD2 -0.03 -0.05 -0.06 -0.04 3.22 3.04 1xswA4 ARG 24 HD3 -0.00 0.08 -0.26 -0.04 3.22 2.99 1xswA4 PHE 25 H -0.15 0.15 0.08 -0.55 8.34 7.87 1xswA4 PHE 25 HA 0.01 0.02 0.36 -0.75 4.62 4.26 1xswA4 PHE 25 HB2 0.01 0.07 -0.33 -0.04 3.15 2.86 1xswA4 PHE 25 HB3 0.01 -0.02 0.05 -0.04 3.06 3.07 1xswA4 PHE 25 HD2 0.01 0.03 -0.05 -0.04 7.28 7.22 1xswA4 PHE 25 HE2 0.00 0.01 -0.01 -0.04 7.38 7.33 1xswA4 PHE 25 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1xswA4 GLY 26 H 0.22 0.16 0.38 -0.55 8.43 8.65 1xswA4 GLY 26 HA2 0.09 0.13 0.40 -0.51 4.01 4.12 1xswA4 GLY 26 HA3 0.09 0.15 0.74 -0.51 4.01 4.47 1xswA4 LYS 27 H 0.08 0.09 0.18 -0.55 8.42 8.21 1xswA4 LYS 27 HA 0.01 0.04 0.58 -0.75 4.32 4.19 1xswA4 LYS 27 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1xswA4 LYS 27 HB3 -0.03 0.05 -0.06 -0.04 1.79 1.71 1xswA4 LYS 27 HG2 -0.07 0.01 0.06 -0.04 1.46 1.42 1xswA4 LYS 27 HG3 -0.08 -0.02 0.00 -0.04 1.46 1.33 1xswA4 LYS 27 HD2 -0.06 0.01 0.00 -0.04 1.69 1.61 1xswA4 LYS 27 HD3 -0.09 0.01 -0.01 -0.04 1.68 1.56 1xswA4 LYS 27 HE2 -0.13 0.02 -0.01 -0.04 2.99 2.82 1xswA4 LYS 27 HE3 -0.18 -0.01 -0.01 -0.04 2.99 2.75 1xswA4 CYS 28 H -0.00 0.07 0.22 -0.55 8.50 8.24 1xswA4 CYS 28 HA 0.04 0.22 1.04 -0.75 4.58 5.12 1xswA4 CYS 28 HB2 0.02 0.09 -0.08 -0.04 2.97 2.96 1xswA4 CYS 28 HB3 0.01 -0.28 -0.65 -0.04 2.97 2.00 1xswA4 MET 29 H 0.02 0.96 0.33 -0.55 8.47 9.23 1xswA4 MET 29 HA -0.01 0.11 0.84 -0.75 4.52 4.71 1xswA4 MET 29 HB2 0.02 0.01 -0.15 -0.04 2.15 1.98 1xswA4 MET 29 HB3 -0.01 -0.02 0.03 -0.04 2.03 1.99 1xswA4 MET 29 HG2 0.03 -0.02 -0.49 -0.04 2.63 2.11 1xswA4 MET 29 HG3 0.01 0.03 -0.24 -0.04 2.56 2.31 1xswA4 MET 29 HE3 -0.23 -0.01 -0.19 -0.04 2.10 1.64 1xswA4 ASN 30 H -0.00 0.14 0.12 -0.55 8.53 8.24 1xswA4 ASN 30 HA 0.00 -0.00 0.43 -0.75 4.76 4.44 1xswA4 ASN 30 HB2 -0.00 -0.01 0.18 -0.04 2.88 3.01 1xswA4 ASN 30 HB3 0.00 0.02 0.20 -0.04 2.79 2.97 1xswA4 ASN 30 HD21 0.00 0.00 0.01 -0.04 7.03 7.00 1xswA4 ASN 30 HD22 0.00 0.00 -0.03 -0.04 7.74 7.67 1xswA4 ARG 31 H 0.01 0.24 0.43 -0.55 8.46 8.59 1xswA4 ARG 31 HA 0.01 -0.04 0.42 -0.75 4.34 3.98 1xswA4 ARG 31 HB2 0.01 0.25 0.24 -0.04 1.90 2.35 1xswA4 ARG 31 HB3 0.01 -0.05 0.21 -0.04 1.80 1.93 1xswA4 ARG 31 HG2 0.01 -0.12 -0.22 -0.04 1.67 1.29 1xswA4 ARG 31 HG3 0.00 0.03 -0.16 -0.04 1.67 1.50 1xswA4 ARG 31 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.14 1xswA4 ARG 31 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 1xswA4 LYS 32 H 0.02 1.01 -0.05 -0.55 8.42 8.84 1xswA4 LYS 32 HA 0.03 0.15 0.72 -0.75 4.32 4.47 1xswA4 LYS 32 HB2 0.03 0.04 -0.35 -0.04 1.87 1.55 1xswA4 LYS 32 HB3 0.05 -0.08 -0.19 -0.04 1.79 1.54 1xswA4 LYS 32 HG2 0.06 0.03 0.02 -0.04 1.46 1.54 1xswA4 LYS 32 HG3 0.03 0.06 0.01 -0.04 1.46 1.51 1xswA4 LYS 32 HD2 0.04 -0.05 -0.11 -0.04 1.69 1.54 1xswA4 LYS 32 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 1xswA4 LYS 32 HE2 0.02 0.05 -0.15 -0.04 2.99 2.87 1xswA4 LYS 32 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.87 1xswA4 CYS 33 H 0.04 -0.02 0.33 -0.55 8.50 8.31 1xswA4 CYS 33 HA 0.06 0.12 1.06 -0.75 4.58 5.07 1xswA4 CYS 33 HB2 0.02 0.02 0.07 -0.04 2.97 3.04 1xswA4 CYS 33 HB3 0.03 0.11 -0.13 -0.04 2.97 2.94 1xswA4 HIS 34 H 0.12 0.49 0.28 -0.55 8.41 8.75 1xswA4 HIS 34 HA 0.01 0.21 1.04 -0.75 4.63 5.14 1xswA4 HIS 34 HB2 0.01 -0.03 -0.10 -0.04 3.26 3.10 1xswA4 HIS 34 HB3 0.01 -0.06 -0.06 -0.04 3.20 3.04 1xswA4 HIS 34 HD2 0.01 0.03 -0.06 -0.04 6.97 6.90 1xswA4 HIS 34 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 1xswA4 CYS 35 H -0.18 0.12 0.27 -0.55 8.50 8.15 1xswA4 CYS 35 HA 0.04 0.17 1.05 -0.75 4.58 5.08 1xswA4 CYS 35 HB2 -0.05 -0.27 0.13 -0.04 2.97 2.75 1xswA4 CYS 35 HB3 -0.02 0.33 0.07 -0.04 2.97 3.31 1xswA4 THR 36 H 0.05 0.11 0.18 -0.55 8.28 8.08 1xswA4 THR 36 HA 0.05 0.27 1.02 -0.75 4.39 4.97 1xswA4 THR 36 HB 0.07 0.12 0.04 -0.04 4.32 4.51 1xswA4 THR 36 HG23 0.11 -0.02 -0.12 -0.04 1.22 1.14 1xswA4 PRO 37 HA 0.01 0.14 0.33 -0.51 4.44 4.42 1xswA4 PRO 37 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 1xswA4 PRO 37 HB3 0.00 -0.06 0.12 -0.04 2.02 2.04 1xswA4 PRO 37 HG2 0.01 0.08 0.06 -0.04 2.03 2.14 1xswA4 PRO 37 HG3 0.01 -0.00 0.09 -0.04 2.03 2.07 1xswA4 PRO 37 HD2 0.03 0.08 0.23 -0.04 3.68 3.97 1xswA4 PRO 37 HD3 0.01 0.36 -0.01 -0.04 3.65 3.97 1xswA4 LYS 38 H 0.01 0.29 0.15 -0.55 8.42 8.32 1xswA4 LYS 38 HA 0.01 0.08 0.21 -0.75 4.32 3.87 1xswA4 LYS 38 HB2 -0.00 0.16 0.17 -0.04 1.87 2.15 1xswA4 LYS 38 HB3 0.00 -0.03 0.09 -0.04 1.79 1.81 1xswA4 LYS 38 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 1xswA4 LYS 38 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 1xswA4 LYS 38 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 1xswA4 LYS 38 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 1xswA4 LYS 38 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 1xswA4 LYS 38 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99