============================================================================= 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 4.498 3.042 -2.146 -99.200 -91.000 HIS 34 0.900 -3.360 -0.749 6.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xswA10 GLY 1 HA2 -0.01 -0.03 0.15 -0.51 4.01 3.61 1xswA10 GLY 1 HA3 -0.02 -0.12 0.22 -0.51 4.01 3.58 1xswA10 VAL 2 H -0.02 0.13 0.07 -0.55 8.24 7.87 1xswA10 VAL 2 HA -0.01 0.13 0.86 -0.75 4.13 4.35 1xswA10 VAL 2 HB -0.01 -0.05 0.01 -0.04 2.12 2.03 1xswA10 VAL 2 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.86 1xswA10 VAL 2 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 1xswA10 GLU 3 H -0.02 0.15 0.14 -0.55 8.60 8.33 1xswA10 GLU 3 HA -0.03 0.23 0.90 -0.75 4.29 4.64 1xswA10 GLU 3 HB2 -0.10 -0.03 0.13 -0.04 2.09 2.05 1xswA10 GLU 3 HB3 -0.05 0.06 0.04 -0.04 1.99 2.00 1xswA10 GLU 3 HG2 -0.03 -0.03 0.11 -0.04 2.34 2.34 1xswA10 GLU 3 HG3 -0.06 -0.03 -0.08 -0.04 2.34 2.13 1xswA10 ILE 4 H -0.05 0.11 0.24 -0.55 8.25 8.00 1xswA10 ILE 4 HA -0.02 0.12 0.76 -0.75 4.18 4.29 1xswA10 ILE 4 HB 0.01 0.04 -0.09 -0.04 1.89 1.81 1xswA10 ILE 4 HG12 0.05 0.10 -0.11 -0.04 1.49 1.50 1xswA10 ILE 4 HG13 0.03 -0.14 -0.08 -0.04 1.21 0.97 1xswA10 ILE 4 HG23 0.01 0.05 -0.37 -0.04 0.93 0.58 1xswA10 ILE 4 HD13 0.04 0.02 -0.59 -0.04 0.88 0.31 1xswA10 ASN 5 H -0.01 0.20 0.11 -0.55 8.53 8.29 1xswA10 ASN 5 HA 0.02 0.46 1.13 -0.75 4.76 5.61 1xswA10 ASN 5 HB2 0.00 -0.01 0.18 -0.04 2.88 3.01 1xswA10 ASN 5 HB3 0.02 -0.00 0.09 -0.04 2.79 2.86 1xswA10 ASN 5 HD21 0.02 -0.00 0.01 -0.04 7.03 7.02 1xswA10 ASN 5 HD22 -0.06 -0.01 -0.04 -0.04 7.74 7.59 1xswA10 VAL 6 H 0.05 0.19 0.26 -0.55 8.24 8.19 1xswA10 VAL 6 HA 0.02 0.18 0.83 -0.75 4.13 4.40 1xswA10 VAL 6 HB 0.02 -0.06 -0.18 -0.04 2.12 1.86 1xswA10 VAL 6 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1xswA10 VAL 6 HG23 0.02 0.05 -0.43 -0.04 0.95 0.54 1xswA10 LYS 7 H 0.01 0.15 0.11 -0.55 8.42 8.13 1xswA10 LYS 7 HA 0.01 0.28 0.28 -0.75 4.32 4.14 1xswA10 LYS 7 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 1xswA10 LYS 7 HB3 0.01 0.06 0.16 -0.04 1.79 1.97 1xswA10 LYS 7 HG2 0.01 -0.02 0.16 -0.04 1.46 1.56 1xswA10 LYS 7 HG3 0.00 -0.01 0.18 -0.04 1.46 1.59 1xswA10 LYS 7 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1xswA10 LYS 7 HD3 0.00 0.01 0.02 -0.04 1.68 1.66 1xswA10 LYS 7 HE2 0.00 0.04 0.06 -0.04 2.99 3.06 1xswA10 LYS 7 HE3 0.00 -0.01 0.05 -0.04 2.99 2.99 1xswA10 CYS 8 H 0.01 0.07 -0.17 -0.55 8.50 7.86 1xswA10 CYS 8 HA -0.01 0.23 0.76 -0.75 4.58 4.81 1xswA10 CYS 8 HB2 -0.02 0.01 -0.21 -0.04 2.97 2.71 1xswA10 CYS 8 HB3 0.00 0.04 -0.32 -0.04 2.97 2.65 1xswA10 SER 9 H -0.02 0.28 -0.00 -0.55 8.46 8.18 1xswA10 SER 9 HA -0.01 0.12 0.65 -0.75 4.49 4.50 1xswA10 SER 9 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.88 1xswA10 SER 9 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 1xswA10 GLY 10 H -0.01 0.13 -0.01 -0.55 8.43 7.99 1xswA10 GLY 10 HA2 -0.01 0.01 0.41 -0.51 4.01 3.91 1xswA10 GLY 10 HA3 -0.02 0.13 0.39 -0.51 4.01 4.00 1xswA10 SER 11 H -0.01 0.17 0.16 -0.55 8.46 8.24 1xswA10 SER 11 HA -0.01 -0.04 0.34 -0.75 4.49 4.02 1xswA10 SER 11 HB2 -0.00 0.01 0.23 -0.04 3.95 4.15 1xswA10 SER 11 HB3 -0.01 0.09 0.12 -0.04 3.93 4.09 1xswA10 PRO 12 HA -0.06 0.09 0.38 -0.51 4.44 4.34 1xswA10 PRO 12 HB2 -0.03 0.08 -0.07 -0.04 2.28 2.21 1xswA10 PRO 12 HB3 -0.03 0.06 0.09 -0.04 2.02 2.09 1xswA10 PRO 12 HG2 -0.02 0.07 0.03 -0.04 2.03 2.07 1xswA10 PRO 12 HG3 -0.01 0.07 0.05 -0.04 2.03 2.09 1xswA10 PRO 12 HD2 -0.02 0.05 -0.13 -0.04 3.68 3.53 1xswA10 PRO 12 HD3 -0.01 0.05 0.15 -0.04 3.65 3.79 1xswA10 GLN 13 H -0.05 0.41 -0.53 -0.55 8.47 7.76 1xswA10 GLN 13 HA -0.07 0.12 0.79 -0.75 4.36 4.44 1xswA10 GLN 13 HB2 -0.03 0.04 0.18 -0.04 2.15 2.30 1xswA10 GLN 13 HB3 -0.03 -0.10 0.16 -0.04 2.02 2.01 1xswA10 GLN 13 HG2 -0.03 -0.02 0.08 -0.04 2.40 2.40 1xswA10 GLN 13 HG3 -0.04 -0.04 0.16 -0.04 2.39 2.42 1xswA10 GLN 13 HE21 -0.02 -0.00 0.02 -0.04 6.97 6.92 1xswA10 GLN 13 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.60 1xswA10 CYS 14 H -0.09 0.43 -0.27 -0.55 8.50 8.03 1xswA10 CYS 14 HA -0.05 0.14 0.63 -0.75 4.58 4.55 1xswA10 CYS 14 HB2 -0.02 -0.05 -0.13 -0.04 2.97 2.73 1xswA10 CYS 14 HB3 -0.03 0.03 -0.06 -0.04 2.97 2.86 1xswA10 LEU 15 H -0.27 0.16 -0.26 -0.55 8.37 7.45 1xswA10 LEU 15 HA -1.32 0.07 0.34 -0.75 4.35 2.69 1xswA10 LEU 15 HB2 -0.46 0.04 -0.04 -0.04 1.64 1.14 1xswA10 LEU 15 HB3 -1.58 0.01 -0.01 -0.04 1.64 0.03 1xswA10 LEU 15 HG -0.29 0.08 0.02 -0.04 1.64 1.41 1xswA10 LEU 15 HD13 -0.14 -0.00 0.00 -0.04 0.93 0.75 1xswA10 LEU 15 HD23 -0.39 0.03 -0.07 -0.04 0.89 0.41 1xswA10 LYS 16 H -0.19 0.11 -0.34 -0.55 8.42 7.46 1xswA10 LYS 16 HA -0.07 0.05 0.37 -0.75 4.32 3.90 1xswA10 LYS 16 HB2 -0.08 -0.01 0.06 -0.04 1.87 1.80 1xswA10 LYS 16 HB3 -0.05 0.10 -0.02 -0.04 1.79 1.78 1xswA10 LYS 16 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 1xswA10 LYS 16 HG3 -0.04 -0.00 -0.00 -0.04 1.46 1.38 1xswA10 LYS 16 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.58 1xswA10 LYS 16 HD3 -0.02 0.05 -0.19 -0.04 1.68 1.47 1xswA10 LYS 16 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.89 1xswA10 LYS 16 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1xswA10 PRO 17 HA -0.00 0.04 0.28 -0.51 4.44 4.24 1xswA10 PRO 17 HB2 0.00 0.05 -0.16 -0.04 2.28 2.13 1xswA10 PRO 17 HB3 -0.00 -0.01 -0.06 -0.04 2.02 1.90 1xswA10 PRO 17 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.00 1xswA10 PRO 17 HG3 -0.02 0.02 0.03 -0.04 2.03 2.02 1xswA10 PRO 17 HD2 -0.09 -0.10 -0.59 -0.04 3.68 2.86 1xswA10 PRO 17 HD3 -0.06 0.09 0.05 -0.04 3.65 3.69 1xswA10 CYS 18 H -0.01 0.28 -0.70 -0.55 8.50 7.52 1xswA10 CYS 18 HA 0.07 -0.01 0.27 -0.75 4.58 4.16 1xswA10 CYS 18 HB2 0.17 0.12 0.03 -0.04 2.97 3.25 1xswA10 CYS 18 HB3 0.34 0.03 -0.12 -0.04 2.97 3.17 1xswA10 LYS 19 H 0.04 0.41 -0.61 -0.55 8.42 7.70 1xswA10 LYS 19 HA 0.04 0.01 0.33 -0.75 4.32 3.95 1xswA10 LYS 19 HB2 0.03 -0.07 -0.01 -0.04 1.87 1.78 1xswA10 LYS 19 HB3 0.03 0.09 -0.42 -0.04 1.79 1.45 1xswA10 LYS 19 HG2 0.05 0.15 0.09 -0.04 1.46 1.70 1xswA10 LYS 19 HG3 0.03 -0.09 -0.30 -0.04 1.46 1.07 1xswA10 LYS 19 HD2 0.02 -0.05 -0.09 -0.04 1.69 1.52 1xswA10 LYS 19 HD3 0.02 0.01 -0.13 -0.04 1.68 1.54 1xswA10 LYS 19 HE2 0.02 0.03 -0.09 -0.04 2.99 2.91 1xswA10 LYS 19 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.89 1xswA10 ASP 20 H 0.05 0.14 0.05 -0.55 8.40 8.09 1xswA10 ASP 20 HA 0.10 0.12 0.52 -0.75 4.63 4.62 1xswA10 ASP 20 HB2 0.04 0.02 0.21 -0.04 2.71 2.93 1xswA10 ASP 20 HB3 0.05 0.00 0.15 -0.04 2.70 2.86 1xswA10 ALA 21 H 0.05 0.75 -0.14 -0.55 8.40 8.51 1xswA10 ALA 21 HA 0.01 0.13 0.55 -0.75 4.34 4.28 1xswA10 ALA 21 HB3 0.01 0.05 0.03 -0.04 1.41 1.47 1xswA10 GLY 22 H 0.01 0.04 -0.43 -0.55 8.43 7.50 1xswA10 GLY 22 HA2 -0.02 0.00 0.25 -0.51 4.01 3.74 1xswA10 GLY 22 HA3 -0.02 0.14 0.61 -0.51 4.01 4.24 1xswA10 MET 23 H -0.04 -0.02 -0.14 -0.55 8.47 7.73 1xswA10 MET 23 HA -0.08 0.13 0.81 -0.75 4.52 4.64 1xswA10 MET 23 HB2 -0.06 0.09 -0.03 -0.04 2.15 2.11 1xswA10 MET 23 HB3 -0.05 -0.02 0.05 -0.04 2.03 1.97 1xswA10 MET 23 HG2 -0.00 -0.09 -0.11 -0.04 2.63 2.39 1xswA10 MET 23 HG3 -0.00 0.16 -0.06 -0.04 2.56 2.61 1xswA10 MET 23 HE3 -0.03 -0.01 -0.05 -0.04 2.10 1.98 1xswA10 ARG 24 H -0.13 0.22 -0.01 -0.55 8.46 7.98 1xswA10 ARG 24 HA -0.68 0.13 0.94 -0.75 4.34 3.98 1xswA10 ARG 24 HB2 -0.18 -0.09 -0.02 -0.04 1.90 1.57 1xswA10 ARG 24 HB3 -0.13 0.38 0.19 -0.04 1.80 2.20 1xswA10 ARG 24 HG2 -0.10 0.29 0.01 -0.04 1.67 1.83 1xswA10 ARG 24 HG3 -0.28 -0.19 0.16 -0.04 1.67 1.31 1xswA10 ARG 24 HD2 -0.09 -0.06 0.01 -0.04 3.22 3.04 1xswA10 ARG 24 HD3 -0.05 0.02 0.01 -0.04 3.22 3.15 1xswA10 PHE 25 H -0.79 0.08 0.14 -0.55 8.34 7.21 1xswA10 PHE 25 HA 0.02 0.25 0.87 -0.75 4.62 5.01 1xswA10 PHE 25 HB2 0.01 -0.01 -0.02 -0.04 3.15 3.10 1xswA10 PHE 25 HB3 0.02 0.07 0.06 -0.04 3.06 3.17 1xswA10 PHE 25 HD2 0.01 0.05 -0.08 -0.04 7.28 7.21 1xswA10 PHE 25 HE2 0.01 0.06 -0.08 -0.04 7.38 7.32 1xswA10 PHE 25 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.21 1xswA10 GLY 26 H 0.21 0.11 0.15 -0.55 8.43 8.36 1xswA10 GLY 26 HA2 0.08 0.16 0.72 -0.51 4.01 4.47 1xswA10 GLY 26 HA3 0.09 0.05 0.26 -0.51 4.01 3.90 1xswA10 LYS 27 H 0.09 0.26 0.28 -0.55 8.42 8.49 1xswA10 LYS 27 HA 0.03 0.03 0.43 -0.75 4.32 4.05 1xswA10 LYS 27 HB2 0.02 0.19 -0.37 -0.04 1.87 1.66 1xswA10 LYS 27 HB3 -0.01 0.04 -0.10 -0.04 1.79 1.67 1xswA10 LYS 27 HG2 -0.01 0.08 0.14 -0.04 1.46 1.63 1xswA10 LYS 27 HG3 0.00 -0.16 0.27 -0.04 1.46 1.53 1xswA10 LYS 27 HD2 0.01 -0.07 0.11 -0.04 1.69 1.70 1xswA10 LYS 27 HD3 0.01 0.21 0.13 -0.04 1.68 1.99 1xswA10 LYS 27 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.98 1xswA10 LYS 27 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.97 1xswA10 CYS 28 H -0.01 0.13 0.17 -0.55 8.50 8.24 1xswA10 CYS 28 HA -0.00 0.32 0.93 -0.75 4.58 5.08 1xswA10 CYS 28 HB2 -0.01 0.09 -0.45 -0.04 2.97 2.56 1xswA10 CYS 28 HB3 -0.01 -0.26 -0.66 -0.04 2.97 2.00 1xswA10 MET 29 H -0.01 0.51 0.10 -0.55 8.47 8.53 1xswA10 MET 29 HA -0.02 0.07 0.74 -0.75 4.52 4.56 1xswA10 MET 29 HB2 -0.04 -0.00 -0.01 -0.04 2.15 2.06 1xswA10 MET 29 HB3 -0.06 0.07 -0.18 -0.04 2.03 1.82 1xswA10 MET 29 HG2 -0.06 0.16 0.02 -0.04 2.63 2.70 1xswA10 MET 29 HG3 -0.04 -0.09 0.05 -0.04 2.56 2.44 1xswA10 MET 29 HE3 -0.05 -0.01 -0.06 -0.04 2.10 1.94 1xswA10 ASN 30 H -0.01 0.13 0.09 -0.55 8.53 8.20 1xswA10 ASN 30 HA -0.01 0.03 0.42 -0.75 4.76 4.45 1xswA10 ASN 30 HB2 -0.00 0.07 0.12 -0.04 2.88 3.02 1xswA10 ASN 30 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 1xswA10 ASN 30 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.93 1xswA10 ASN 30 HD22 -0.02 0.06 -0.13 -0.04 7.74 7.61 1xswA10 ARG 31 H 0.00 0.12 0.34 -0.55 8.46 8.37 1xswA10 ARG 31 HA 0.00 0.38 0.88 -0.75 4.34 4.85 1xswA10 ARG 31 HB2 0.01 -0.01 0.19 -0.04 1.90 2.05 1xswA10 ARG 31 HB3 0.00 -0.01 0.19 -0.04 1.80 1.95 1xswA10 ARG 31 HG2 0.00 -0.16 -0.27 -0.04 1.67 1.20 1xswA10 ARG 31 HG3 0.00 -0.01 -0.04 -0.04 1.67 1.59 1xswA10 ARG 31 HD2 -0.00 -0.05 -0.05 -0.04 3.22 3.08 1xswA10 ARG 31 HD3 -0.00 0.31 0.00 -0.04 3.22 3.49 1xswA10 LYS 32 H 0.01 0.65 0.24 -0.55 8.42 8.77 1xswA10 LYS 32 HA 0.04 0.20 0.89 -0.75 4.32 4.69 1xswA10 LYS 32 HB2 0.02 -0.04 0.08 -0.04 1.87 1.89 1xswA10 LYS 32 HB3 0.09 0.05 0.04 -0.04 1.79 1.93 1xswA10 LYS 32 HG2 0.02 -0.01 -0.68 -0.04 1.46 0.75 1xswA10 LYS 32 HG3 0.02 -0.05 -0.09 -0.04 1.46 1.30 1xswA10 LYS 32 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 1xswA10 LYS 32 HD3 0.06 -0.00 -0.03 -0.04 1.68 1.68 1xswA10 LYS 32 HE2 0.03 0.19 0.07 -0.04 2.99 3.24 1xswA10 LYS 32 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1xswA10 CYS 33 H 0.08 0.06 0.38 -0.55 8.50 8.47 1xswA10 CYS 33 HA 0.07 0.12 1.02 -0.75 4.58 5.04 1xswA10 CYS 33 HB2 0.04 0.10 0.05 -0.04 2.97 3.11 1xswA10 CYS 33 HB3 0.06 0.08 -0.14 -0.04 2.97 2.92 1xswA10 HIS 34 H 0.16 0.22 0.27 -0.55 8.41 8.52 1xswA10 HIS 34 HA 0.03 0.29 1.10 -0.75 4.63 5.29 1xswA10 HIS 34 HB2 0.03 -0.04 0.05 -0.04 3.26 3.27 1xswA10 HIS 34 HB3 0.03 0.02 -0.11 -0.04 3.20 3.10 1xswA10 HIS 34 HD2 0.01 0.01 -0.07 -0.04 6.97 6.88 1xswA10 HIS 34 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.62 1xswA10 CYS 35 H -0.06 0.15 0.28 -0.55 8.50 8.32 1xswA10 CYS 35 HA 0.09 0.21 1.07 -0.75 4.58 5.20 1xswA10 CYS 35 HB2 0.02 -0.19 0.16 -0.04 2.97 2.91 1xswA10 CYS 35 HB3 0.01 0.26 0.16 -0.04 2.97 3.35 1xswA10 THR 36 H 0.01 0.82 0.29 -0.55 8.28 8.84 1xswA10 THR 36 HA -0.01 0.19 0.90 -0.75 4.39 4.72 1xswA10 THR 36 HB 0.00 0.02 -0.07 -0.04 4.32 4.23 1xswA10 THR 36 HG23 0.03 0.01 -0.12 -0.04 1.22 1.11 1xswA10 PRO 37 HA -0.05 -0.12 0.57 -0.51 4.44 4.32 1xswA10 PRO 37 HB2 -0.03 0.13 0.02 -0.04 2.28 2.36 1xswA10 PRO 37 HB3 -0.03 -0.07 0.17 -0.04 2.02 2.04 1xswA10 PRO 37 HG2 -0.02 0.11 0.09 -0.04 2.03 2.18 1xswA10 PRO 37 HG3 -0.02 -0.07 0.07 -0.04 2.03 1.97 1xswA10 PRO 37 HD2 -0.02 0.11 0.17 -0.04 3.68 3.90 1xswA10 PRO 37 HD3 -0.02 0.28 -0.05 -0.04 3.65 3.82 1xswA10 LYS 38 H -0.05 0.08 0.13 -0.55 8.42 8.02 1xswA10 LYS 38 HA -0.03 0.25 0.69 -0.75 4.32 4.49 1xswA10 LYS 38 HB2 -0.05 0.04 0.01 -0.04 1.87 1.83 1xswA10 LYS 38 HB3 -0.04 0.00 0.08 -0.04 1.79 1.80 1xswA10 LYS 38 HG2 -0.02 -0.00 0.05 -0.04 1.46 1.44 1xswA10 LYS 38 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.42 1xswA10 LYS 38 HD2 -0.03 0.00 0.00 -0.04 1.69 1.63 1xswA10 LYS 38 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.62 1xswA10 LYS 38 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1xswA10 LYS 38 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95