============================================================================= 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 5.732 1.989 4.803 -99.200 -91.000 HIS 34 0.900 -2.122 2.090 6.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xswA1 GLY 1 HA2 -0.00 -0.09 0.24 -0.51 4.01 3.64 1xswA1 GLY 1 HA3 0.00 -0.02 0.14 -0.51 4.01 3.62 1xswA1 VAL 2 H -0.01 0.11 0.15 -0.55 8.24 7.94 1xswA1 VAL 2 HA -0.00 0.20 0.99 -0.75 4.13 4.56 1xswA1 VAL 2 HB -0.01 -0.04 -0.03 -0.04 2.12 2.00 1xswA1 VAL 2 HG13 -0.00 0.02 0.07 -0.04 0.97 1.02 1xswA1 VAL 2 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.85 1xswA1 GLU 3 H 0.00 0.22 0.22 -0.55 8.60 8.50 1xswA1 GLU 3 HA -0.06 0.25 0.93 -0.75 4.29 4.65 1xswA1 GLU 3 HB2 0.04 -0.02 -0.01 -0.04 2.09 2.07 1xswA1 GLU 3 HB3 0.08 0.00 -0.03 -0.04 1.99 2.00 1xswA1 GLU 3 HG2 0.27 -0.03 0.03 -0.04 2.34 2.57 1xswA1 GLU 3 HG3 -0.06 0.22 0.12 -0.04 2.34 2.58 1xswA1 ILE 4 H -0.01 0.16 0.23 -0.55 8.25 8.07 1xswA1 ILE 4 HA 0.01 0.16 0.97 -0.75 4.18 4.57 1xswA1 ILE 4 HB 0.01 0.04 -0.05 -0.04 1.89 1.85 1xswA1 ILE 4 HG12 -0.01 0.07 -0.10 -0.04 1.49 1.41 1xswA1 ILE 4 HG13 0.00 -0.10 0.03 -0.04 1.21 1.10 1xswA1 ILE 4 HG23 -0.01 -0.06 -0.26 -0.04 0.93 0.56 1xswA1 ILE 4 HD13 0.01 0.02 -0.48 -0.04 0.88 0.39 1xswA1 ASN 5 H 0.02 0.17 0.12 -0.55 8.53 8.30 1xswA1 ASN 5 HA 0.05 0.35 1.08 -0.75 4.76 5.48 1xswA1 ASN 5 HB2 0.04 0.00 0.02 -0.04 2.88 2.89 1xswA1 ASN 5 HB3 0.02 -0.02 0.17 -0.04 2.79 2.92 1xswA1 ASN 5 HD21 0.01 -0.03 -0.28 -0.04 7.03 6.69 1xswA1 ASN 5 HD22 0.01 0.03 -0.12 -0.04 7.74 7.62 1xswA1 VAL 6 H 0.02 0.14 0.24 -0.55 8.24 8.09 1xswA1 VAL 6 HA 0.01 0.17 0.80 -0.75 4.13 4.36 1xswA1 VAL 6 HB 0.00 -0.08 -0.29 -0.04 2.12 1.71 1xswA1 VAL 6 HG13 -0.00 0.05 -0.11 -0.04 0.97 0.87 1xswA1 VAL 6 HG23 0.01 0.04 -0.49 -0.04 0.95 0.46 1xswA1 LYS 7 H 0.00 0.16 0.07 -0.55 8.42 8.10 1xswA1 LYS 7 HA 0.00 0.33 0.41 -0.75 4.32 4.30 1xswA1 LYS 7 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.93 1xswA1 LYS 7 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.78 1xswA1 LYS 7 HG2 0.00 0.08 -0.00 -0.04 1.46 1.50 1xswA1 LYS 7 HG3 0.00 -0.02 0.08 -0.04 1.46 1.48 1xswA1 LYS 7 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 1xswA1 LYS 7 HD3 0.00 0.01 0.02 -0.04 1.68 1.66 1xswA1 LYS 7 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.97 1xswA1 LYS 7 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1xswA1 CYS 8 H -0.00 0.14 -0.15 -0.55 8.50 7.94 1xswA1 CYS 8 HA -0.01 0.20 0.66 -0.75 4.58 4.68 1xswA1 CYS 8 HB2 -0.01 0.12 -0.33 -0.04 2.97 2.70 1xswA1 CYS 8 HB3 -0.01 0.01 -0.37 -0.04 2.97 2.56 1xswA1 SER 9 H -0.01 0.30 0.03 -0.55 8.46 8.23 1xswA1 SER 9 HA -0.01 0.06 0.86 -0.75 4.49 4.64 1xswA1 SER 9 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.93 1xswA1 SER 9 HB3 -0.01 0.03 -0.12 -0.04 3.93 3.79 1xswA1 GLY 10 H -0.01 0.12 0.04 -0.55 8.43 8.03 1xswA1 GLY 10 HA2 -0.02 0.01 0.46 -0.51 4.01 3.95 1xswA1 GLY 10 HA3 -0.02 0.15 0.50 -0.51 4.01 4.13 1xswA1 SER 11 H -0.03 0.19 0.20 -0.55 8.46 8.27 1xswA1 SER 11 HA -0.07 -0.20 0.53 -0.75 4.49 3.99 1xswA1 SER 11 HB2 -0.05 0.09 0.10 -0.04 3.95 4.05 1xswA1 SER 11 HB3 -0.07 0.00 0.20 -0.04 3.93 4.02 1xswA1 PRO 12 HA -0.05 0.06 0.40 -0.51 4.44 4.34 1xswA1 PRO 12 HB2 -0.02 0.08 -0.05 -0.04 2.28 2.25 1xswA1 PRO 12 HB3 -0.02 0.06 0.11 -0.04 2.02 2.14 1xswA1 PRO 12 HG2 -0.02 0.08 0.06 -0.04 2.03 2.11 1xswA1 PRO 12 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 1xswA1 PRO 12 HD2 -0.03 0.04 -0.05 -0.04 3.68 3.61 1xswA1 PRO 12 HD3 -0.03 0.08 0.20 -0.04 3.65 3.86 1xswA1 GLN 13 H -0.04 0.33 -0.69 -0.55 8.47 7.53 1xswA1 GLN 13 HA -0.03 0.13 0.75 -0.75 4.36 4.46 1xswA1 GLN 13 HB2 -0.02 -0.08 0.09 -0.04 2.15 2.10 1xswA1 GLN 13 HB3 -0.02 0.53 0.18 -0.04 2.02 2.67 1xswA1 GLN 13 HG2 -0.01 -0.01 0.11 -0.04 2.40 2.44 1xswA1 GLN 13 HG3 -0.02 -0.08 0.04 -0.04 2.39 2.29 1xswA1 GLN 13 HE21 -0.01 0.03 0.08 -0.04 6.97 7.02 1xswA1 GLN 13 HE22 -0.01 0.00 0.06 -0.04 7.69 7.69 1xswA1 CYS 14 H -0.06 0.51 -0.13 -0.55 8.50 8.27 1xswA1 CYS 14 HA -0.04 0.13 0.40 -0.75 4.58 4.31 1xswA1 CYS 14 HB2 -0.06 -0.04 -0.15 -0.04 2.97 2.67 1xswA1 CYS 14 HB3 -0.13 -0.24 -0.01 -0.04 2.97 2.55 1xswA1 LEU 15 H -0.06 0.14 -0.37 -0.55 8.37 7.53 1xswA1 LEU 15 HA -0.06 0.09 0.17 -0.75 4.35 3.81 1xswA1 LEU 15 HB2 -0.04 0.09 0.05 -0.04 1.64 1.71 1xswA1 LEU 15 HB3 -0.02 0.05 -0.11 -0.04 1.64 1.51 1xswA1 LEU 15 HG -0.03 0.04 0.01 -0.04 1.64 1.62 1xswA1 LEU 15 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 1xswA1 LEU 15 HD23 -0.12 -0.03 -0.00 -0.04 0.89 0.70 1xswA1 LYS 16 H -0.02 0.11 -0.27 -0.55 8.42 7.68 1xswA1 LYS 16 HA -0.01 0.07 0.40 -0.75 4.32 4.03 1xswA1 LYS 16 HB2 -0.01 0.10 0.05 -0.04 1.87 1.97 1xswA1 LYS 16 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.75 1xswA1 LYS 16 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.42 1xswA1 LYS 16 HG3 -0.01 -0.11 0.02 -0.04 1.46 1.31 1xswA1 LYS 16 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.66 1xswA1 LYS 16 HD3 -0.01 0.11 0.08 -0.04 1.68 1.81 1xswA1 LYS 16 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 1xswA1 LYS 16 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1xswA1 PRO 17 HA -0.01 0.07 0.29 -0.51 4.44 4.29 1xswA1 PRO 17 HB2 -0.01 0.01 -0.27 -0.04 2.28 1.97 1xswA1 PRO 17 HB3 -0.01 0.03 -0.06 -0.04 2.02 1.93 1xswA1 PRO 17 HG2 -0.02 -0.03 -0.03 -0.04 2.03 1.92 1xswA1 PRO 17 HG3 -0.01 -0.01 0.03 -0.04 2.03 1.99 1xswA1 PRO 17 HD2 -0.03 -0.04 -0.35 -0.04 3.68 3.23 1xswA1 PRO 17 HD3 -0.02 0.03 0.10 -0.04 3.65 3.72 1xswA1 CYS 18 H -0.02 0.35 -0.70 -0.55 8.50 7.58 1xswA1 CYS 18 HA -0.00 -0.02 0.20 -0.75 4.58 4.00 1xswA1 CYS 18 HB2 -0.03 0.26 0.03 -0.04 2.97 3.19 1xswA1 CYS 18 HB3 -0.01 -0.02 -0.20 -0.04 2.97 2.71 1xswA1 LYS 19 H -0.01 0.38 -0.66 -0.55 8.42 7.59 1xswA1 LYS 19 HA 0.00 -0.00 0.39 -0.75 4.32 3.95 1xswA1 LYS 19 HB2 -0.00 0.26 0.19 -0.04 1.87 2.28 1xswA1 LYS 19 HB3 -0.00 -0.07 0.13 -0.04 1.79 1.81 1xswA1 LYS 19 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.38 1xswA1 LYS 19 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.38 1xswA1 LYS 19 HD2 -0.00 -0.07 -0.12 -0.04 1.69 1.46 1xswA1 LYS 19 HD3 -0.01 0.10 0.19 -0.04 1.68 1.92 1xswA1 LYS 19 HE2 -0.00 -0.07 -0.11 -0.04 2.99 2.77 1xswA1 LYS 19 HE3 0.00 -0.08 -0.03 -0.04 2.99 2.84 1xswA1 ASP 20 H -0.00 0.35 0.26 -0.55 8.40 8.46 1xswA1 ASP 20 HA 0.00 0.22 0.86 -0.75 4.63 4.95 1xswA1 ASP 20 HB2 0.00 0.14 -0.26 -0.04 2.71 2.54 1xswA1 ASP 20 HB3 0.00 -0.10 0.05 -0.04 2.70 2.61 1xswA1 ALA 21 H -0.00 0.21 0.14 -0.55 8.40 8.20 1xswA1 ALA 21 HA -0.00 0.19 0.60 -0.75 4.34 4.38 1xswA1 ALA 21 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1xswA1 GLY 22 H -0.00 0.02 -0.49 -0.55 8.43 7.41 1xswA1 GLY 22 HA2 0.00 0.04 0.21 -0.51 4.01 3.75 1xswA1 GLY 22 HA3 -0.00 0.11 0.46 -0.51 4.01 4.07 1xswA1 MET 23 H -0.00 -0.09 -0.27 -0.55 8.47 7.56 1xswA1 MET 23 HA -0.00 0.12 0.54 -0.75 4.52 4.42 1xswA1 MET 23 HB2 -0.01 -0.00 -0.09 -0.04 2.15 2.00 1xswA1 MET 23 HB3 -0.01 0.00 -0.16 -0.04 2.03 1.83 1xswA1 MET 23 HG2 -0.01 -0.00 -0.18 -0.04 2.63 2.39 1xswA1 MET 23 HG3 -0.01 -0.04 -0.24 -0.04 2.56 2.22 1xswA1 MET 23 HE3 -0.06 -0.01 -0.33 -0.04 2.10 1.66 1xswA1 ARG 24 H 0.02 0.23 0.07 -0.55 8.46 8.23 1xswA1 ARG 24 HA 0.04 0.23 0.85 -0.75 4.34 4.71 1xswA1 ARG 24 HB2 0.03 0.03 0.04 -0.04 1.90 1.96 1xswA1 ARG 24 HB3 0.08 -0.06 0.07 -0.04 1.80 1.85 1xswA1 ARG 24 HG2 0.04 -0.05 0.04 -0.04 1.67 1.66 1xswA1 ARG 24 HG3 0.02 0.12 -0.21 -0.04 1.67 1.56 1xswA1 ARG 24 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 1xswA1 ARG 24 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.16 1xswA1 PHE 25 H 0.13 0.06 0.10 -0.55 8.34 8.07 1xswA1 PHE 25 HA -0.00 -0.08 0.38 -0.75 4.62 4.16 1xswA1 PHE 25 HB2 -0.01 -0.03 -0.20 -0.04 3.15 2.87 1xswA1 PHE 25 HB3 -0.02 0.10 0.36 -0.04 3.06 3.46 1xswA1 PHE 25 HD2 0.01 0.05 -0.03 -0.04 7.28 7.26 1xswA1 PHE 25 HE2 0.03 0.00 -0.05 -0.04 7.38 7.33 1xswA1 PHE 25 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.23 1xswA1 GLY 26 H -0.98 -0.01 0.02 -0.55 8.43 6.91 1xswA1 GLY 26 HA2 -0.15 0.41 0.72 -0.51 4.01 4.48 1xswA1 GLY 26 HA3 -0.25 -0.21 0.11 -0.51 4.01 3.16 1xswA1 LYS 27 H -0.29 0.12 0.14 -0.55 8.42 7.84 1xswA1 LYS 27 HA -0.14 -0.15 0.49 -0.75 4.32 3.77 1xswA1 LYS 27 HB2 -0.26 0.28 -0.16 -0.04 1.87 1.68 1xswA1 LYS 27 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 1xswA1 LYS 27 HG2 0.06 0.05 -0.04 -0.04 1.46 1.49 1xswA1 LYS 27 HG3 -0.07 -0.03 0.04 -0.04 1.46 1.36 1xswA1 LYS 27 HD2 -0.41 -0.06 0.05 -0.04 1.69 1.23 1xswA1 LYS 27 HD3 -1.70 -0.04 -0.17 -0.04 1.68 -0.27 1xswA1 LYS 27 HE2 -0.11 -0.01 -0.01 -0.04 2.99 2.81 1xswA1 LYS 27 HE3 0.19 0.06 -0.02 -0.04 2.99 3.18 1xswA1 CYS 28 H -0.06 -0.01 0.09 -0.55 8.50 7.97 1xswA1 CYS 28 HA -0.01 0.41 1.09 -0.75 4.58 5.32 1xswA1 CYS 28 HB2 -0.01 0.11 -0.20 -0.04 2.97 2.83 1xswA1 CYS 28 HB3 -0.02 -0.04 -0.25 -0.04 2.97 2.62 1xswA1 MET 29 H -0.01 0.71 0.28 -0.55 8.47 8.91 1xswA1 MET 29 HA -0.01 -0.02 0.67 -0.75 4.52 4.41 1xswA1 MET 29 HB2 -0.01 0.00 0.00 -0.04 2.15 2.10 1xswA1 MET 29 HB3 -0.01 0.06 -0.06 -0.04 2.03 1.98 1xswA1 MET 29 HG2 -0.01 0.03 -0.23 -0.04 2.63 2.38 1xswA1 MET 29 HG3 -0.02 0.05 0.04 -0.04 2.56 2.59 1xswA1 MET 29 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 1xswA1 ASN 30 H -0.01 0.13 0.18 -0.55 8.53 8.28 1xswA1 ASN 30 HA -0.01 0.03 0.35 -0.75 4.76 4.38 1xswA1 ASN 30 HB2 -0.01 -0.05 -0.08 -0.04 2.88 2.71 1xswA1 ASN 30 HB3 -0.01 0.25 0.09 -0.04 2.79 3.08 1xswA1 ASN 30 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 1xswA1 ASN 30 HD22 -0.01 -0.04 0.06 -0.04 7.74 7.71 1xswA1 ARG 31 H -0.01 0.01 -0.15 -0.55 8.46 7.76 1xswA1 ARG 31 HA -0.00 0.17 0.31 -0.75 4.34 4.06 1xswA1 ARG 31 HB2 -0.00 0.11 -0.42 -0.04 1.90 1.55 1xswA1 ARG 31 HB3 -0.00 0.01 0.27 -0.04 1.80 2.04 1xswA1 ARG 31 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.56 1xswA1 ARG 31 HG3 -0.00 0.00 -0.07 -0.04 1.67 1.56 1xswA1 ARG 31 HD2 -0.00 0.02 0.03 -0.04 3.22 3.23 1xswA1 ARG 31 HD3 -0.00 -0.03 -0.13 -0.04 3.22 3.01 1xswA1 LYS 32 H -0.00 0.00 -0.30 -0.55 8.42 7.56 1xswA1 LYS 32 HA 0.01 0.22 0.87 -0.75 4.32 4.66 1xswA1 LYS 32 HB2 -0.00 0.13 -0.13 -0.04 1.87 1.82 1xswA1 LYS 32 HB3 0.00 -0.03 -0.05 -0.04 1.79 1.67 1xswA1 LYS 32 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.36 1xswA1 LYS 32 HG3 0.02 -0.03 0.08 -0.04 1.46 1.48 1xswA1 LYS 32 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.56 1xswA1 LYS 32 HD3 0.01 0.27 0.06 -0.04 1.68 1.97 1xswA1 LYS 32 HE2 -0.00 0.06 -0.16 -0.04 2.99 2.85 1xswA1 LYS 32 HE3 0.00 -0.09 -0.04 -0.04 2.99 2.83 1xswA1 CYS 33 H 0.02 0.02 0.33 -0.55 8.50 8.33 1xswA1 CYS 33 HA 0.02 0.12 0.89 -0.75 4.58 4.85 1xswA1 CYS 33 HB2 0.01 -0.01 -0.03 -0.04 2.97 2.90 1xswA1 CYS 33 HB3 0.02 0.10 -0.25 -0.04 2.97 2.79 1xswA1 HIS 34 H 0.08 0.41 0.16 -0.55 8.41 8.52 1xswA1 HIS 34 HA 0.03 0.17 1.06 -0.75 4.63 5.13 1xswA1 HIS 34 HB2 0.03 -0.06 -0.04 -0.04 3.26 3.15 1xswA1 HIS 34 HB3 0.08 0.08 0.07 -0.04 3.20 3.38 1xswA1 HIS 34 HD2 0.03 0.03 0.11 -0.04 6.97 7.09 1xswA1 HIS 34 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.68 1xswA1 CYS 35 H -0.28 0.05 0.24 -0.55 8.50 7.97 1xswA1 CYS 35 HA 0.02 0.41 0.98 -0.75 4.58 5.24 1xswA1 CYS 35 HB2 -0.05 -0.15 0.05 -0.04 2.97 2.79 1xswA1 CYS 35 HB3 -0.04 -0.08 -0.12 -0.04 2.97 2.69 1xswA1 THR 36 H 0.10 0.61 0.25 -0.55 8.28 8.69 1xswA1 THR 36 HA -0.10 0.20 0.88 -0.75 4.39 4.63 1xswA1 THR 36 HB -0.05 -0.03 0.01 -0.04 4.32 4.21 1xswA1 THR 36 HG23 -0.11 0.02 -0.02 -0.04 1.22 1.07 1xswA1 PRO 37 HA -0.02 -0.04 0.42 -0.51 4.44 4.29 1xswA1 PRO 37 HB2 -0.02 0.02 0.01 -0.04 2.28 2.25 1xswA1 PRO 37 HB3 -0.02 0.01 0.14 -0.04 2.02 2.11 1xswA1 PRO 37 HG2 -0.03 0.02 0.15 -0.04 2.03 2.13 1xswA1 PRO 37 HG3 -0.03 -0.02 0.23 -0.04 2.03 2.17 1xswA1 PRO 37 HD2 -0.06 0.03 0.35 -0.04 3.68 3.95 1xswA1 PRO 37 HD3 -0.08 0.46 0.31 -0.04 3.65 4.29 1xswA1 LYS 38 H -0.01 0.10 0.10 -0.55 8.42 8.06 1xswA1 LYS 38 HA -0.02 0.25 0.72 -0.75 4.32 4.51 1xswA1 LYS 38 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 1xswA1 LYS 38 HB3 -0.01 -0.00 0.07 -0.04 1.79 1.80 1xswA1 LYS 38 HG2 -0.03 0.11 -0.17 -0.04 1.46 1.32 1xswA1 LYS 38 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1xswA1 LYS 38 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1xswA1 LYS 38 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.57 1xswA1 LYS 38 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1xswA1 LYS 38 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94