============================================================================= 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. HIS 12 0.900 1.757 13.189 -11.799 -99.200 -91.000 HIS 30 0.900 6.366 -3.320 12.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1goeA4 SER 1 HA 0.00 -0.09 0.24 -0.75 4.49 3.89 1goeA4 SER 1 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 1goeA4 SER 1 HB3 0.00 0.00 0.00 -0.04 3.93 3.89 1goeA4 GLU 2 H 0.00 0.20 0.13 -0.55 8.60 8.38 1goeA4 GLU 2 HA 0.00 0.10 0.67 -0.75 4.29 4.30 1goeA4 GLU 2 HB2 0.00 -0.08 0.12 -0.04 2.09 2.09 1goeA4 GLU 2 HB3 0.00 0.08 -0.11 -0.04 1.99 1.92 1goeA4 GLU 2 HG2 0.00 0.04 -0.15 -0.04 2.34 2.18 1goeA4 GLU 2 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.22 1goeA4 GLU 3 H 0.00 0.09 0.16 -0.55 8.60 8.30 1goeA4 GLU 3 HA 0.00 0.15 0.68 -0.75 4.29 4.36 1goeA4 GLU 3 HB2 0.00 0.04 0.17 -0.04 2.09 2.26 1goeA4 GLU 3 HB3 0.00 -0.01 0.13 -0.04 1.99 2.06 1goeA4 GLU 3 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 1goeA4 GLU 3 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 1goeA4 PRO 4 HA 0.00 0.17 0.61 -0.51 4.44 4.71 1goeA4 PRO 4 HB2 -0.00 0.00 0.05 -0.04 2.28 2.29 1goeA4 PRO 4 HB3 -0.00 0.08 0.14 -0.04 2.02 2.20 1goeA4 PRO 4 HG2 -0.00 -0.09 0.05 -0.04 2.03 1.95 1goeA4 PRO 4 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 1goeA4 PRO 4 HD2 -0.00 0.04 0.29 -0.04 3.68 3.97 1goeA4 PRO 4 HD3 -0.00 0.23 0.24 -0.04 3.65 4.08 1goeA4 PRO 5 HA 0.00 0.15 0.36 -0.51 4.44 4.44 1goeA4 PRO 5 HB2 0.00 -0.07 0.21 -0.04 2.28 2.38 1goeA4 PRO 5 HB3 0.00 0.11 0.10 -0.04 2.02 2.20 1goeA4 PRO 5 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 1goeA4 PRO 5 HG3 0.00 0.10 0.09 -0.04 2.03 2.17 1goeA4 PRO 5 HD2 -0.00 0.12 0.17 -0.04 3.68 3.92 1goeA4 PRO 5 HD3 0.00 0.20 0.20 -0.04 3.65 4.01 1goeA4 ILE 6 H 0.00 0.67 -0.19 -0.55 8.25 8.18 1goeA4 ILE 6 HA 0.00 0.07 0.12 -0.75 4.18 3.62 1goeA4 ILE 6 HB 0.00 0.08 0.05 -0.04 1.89 1.98 1goeA4 ILE 6 HG12 -0.00 0.01 0.01 -0.04 1.49 1.47 1goeA4 ILE 6 HG13 -0.00 0.05 0.01 -0.04 1.21 1.23 1goeA4 ILE 6 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 1goeA4 ILE 6 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 1goeA4 SER 7 H 0.00 0.18 -0.09 -0.55 8.46 8.01 1goeA4 SER 7 HA 0.01 0.10 0.40 -0.75 4.49 4.24 1goeA4 SER 7 HB2 0.00 0.00 0.05 -0.04 3.95 3.97 1goeA4 SER 7 HB3 0.01 0.05 -0.01 -0.04 3.93 3.93 1goeA4 LEU 8 H 0.01 0.21 -0.51 -0.55 8.37 7.53 1goeA4 LEU 8 HA 0.01 0.10 0.50 -0.75 4.35 4.21 1goeA4 LEU 8 HB2 0.00 -0.07 0.09 -0.04 1.64 1.62 1goeA4 LEU 8 HB3 0.01 0.07 0.06 -0.04 1.64 1.74 1goeA4 LEU 8 HG 0.00 0.02 0.01 -0.04 1.64 1.64 1goeA4 LEU 8 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1goeA4 LEU 8 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 1goeA4 ASP 9 H 0.01 0.54 0.03 -0.55 8.40 8.43 1goeA4 ASP 9 HA 0.01 0.05 0.38 -0.75 4.63 4.32 1goeA4 ASP 9 HB2 0.00 0.04 0.14 -0.04 2.71 2.85 1goeA4 ASP 9 HB3 -0.00 0.00 0.01 -0.04 2.70 2.67 1goeA4 LEU 10 H 0.01 0.53 -0.11 -0.55 8.37 8.26 1goeA4 LEU 10 HA 0.02 0.04 0.43 -0.75 4.35 4.08 1goeA4 LEU 10 HB2 0.01 0.20 0.14 -0.04 1.64 1.95 1goeA4 LEU 10 HB3 0.02 -0.00 -0.02 -0.04 1.64 1.60 1goeA4 LEU 10 HG -0.00 -0.00 0.04 -0.04 1.64 1.63 1goeA4 LEU 10 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 1goeA4 LEU 10 HD23 0.05 -0.02 0.05 -0.04 0.89 0.93 1goeA4 THR 11 H 0.02 0.31 -0.53 -0.55 8.28 7.53 1goeA4 THR 11 HA 0.03 -0.09 0.39 -0.75 4.39 3.96 1goeA4 THR 11 HB 0.01 0.16 0.28 -0.04 4.32 4.73 1goeA4 THR 11 HG23 0.01 -0.03 0.09 -0.04 1.22 1.25 1goeA4 HIS 13 H 0.12 0.47 0.07 -0.55 8.41 8.53 1goeA4 HIS 13 HA 0.00 -0.09 0.43 -0.75 4.63 4.21 1goeA4 HIS 13 HB2 0.00 0.02 0.18 -0.04 3.26 3.42 1goeA4 HIS 13 HB3 0.00 0.00 0.04 -0.04 3.20 3.20 1goeA4 HIS 13 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.89 1goeA4 HIS 13 HE1 0.00 -0.01 0.03 -0.04 7.75 7.73 1goeA4 LEU 14 H 0.08 0.50 -0.74 -0.55 8.37 7.66 1goeA4 LEU 14 HA -0.02 0.04 0.15 -0.75 4.35 3.76 1goeA4 LEU 14 HB2 0.02 0.07 0.15 -0.04 1.64 1.83 1goeA4 LEU 14 HB3 0.01 -0.10 0.14 -0.04 1.64 1.65 1goeA4 LEU 14 HG 0.06 0.20 -0.06 -0.04 1.64 1.80 1goeA4 LEU 14 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1goeA4 LEU 14 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1goeA4 ARG 16 H -0.06 0.74 0.23 -0.55 8.46 8.83 1goeA4 ARG 16 HA -0.03 -0.15 0.34 -0.75 4.34 3.74 1goeA4 ARG 16 HB2 -0.14 0.23 0.16 -0.04 1.90 2.12 1goeA4 ARG 16 HB3 -0.08 -0.03 0.13 -0.04 1.80 1.77 1goeA4 ARG 16 HG2 -0.07 0.03 0.09 -0.04 1.67 1.68 1goeA4 ARG 16 HG3 -0.04 -0.05 0.12 -0.04 1.67 1.65 1goeA4 ARG 16 HD2 -0.02 -0.10 0.11 -0.04 3.22 3.16 1goeA4 ARG 16 HD3 -0.04 0.11 0.14 -0.04 3.22 3.39 1goeA4 GLU 17 H -0.03 0.47 1.25 -0.55 8.60 9.75 1goeA4 GLU 17 HA -0.02 0.17 0.95 -0.75 4.29 4.63 1goeA4 GLU 17 HB2 -0.03 0.01 0.02 -0.04 2.09 2.04 1goeA4 GLU 17 HB3 -0.01 0.04 0.26 -0.04 1.99 2.23 1goeA4 GLU 17 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1goeA4 GLU 17 HG3 -0.02 0.02 0.07 -0.04 2.34 2.37 1goeA4 VAL 18 H -0.01 0.67 0.40 -0.55 8.24 8.75 1goeA4 VAL 18 HA -0.00 0.10 0.15 -0.75 4.13 3.62 1goeA4 VAL 18 HB -0.00 0.08 0.21 -0.04 2.12 2.36 1goeA4 VAL 18 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 1goeA4 VAL 18 HG23 -0.00 0.01 0.08 -0.04 0.95 0.99 1goeA4 LEU 19 H -0.01 -0.03 -0.33 -0.55 8.37 7.46 1goeA4 LEU 19 HA -0.00 0.24 0.92 -0.75 4.35 4.75 1goeA4 LEU 19 HB2 -0.00 0.03 -0.09 -0.04 1.64 1.54 1goeA4 LEU 19 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 1goeA4 LEU 19 HG -0.00 0.01 0.07 -0.04 1.64 1.68 1goeA4 LEU 19 HD13 0.00 0.02 -0.03 -0.04 0.93 0.87 1goeA4 LEU 19 HD23 -0.00 0.01 -0.17 -0.04 0.89 0.68 1goeA4 GLU 20 H -0.01 0.01 -0.16 -0.55 8.60 7.89 1goeA4 GLU 20 HA -0.01 0.15 0.56 -0.75 4.29 4.24 1goeA4 GLU 20 HB2 -0.02 -0.07 0.11 -0.04 2.09 2.07 1goeA4 GLU 20 HB3 -0.02 0.27 0.04 -0.04 1.99 2.24 1goeA4 GLU 20 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 1goeA4 GLU 20 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1goeA4 MET 21 H -0.01 0.25 -0.10 -0.55 8.47 8.06 1goeA4 MET 21 HA -0.01 0.07 0.52 -0.75 4.52 4.34 1goeA4 MET 21 HB2 -0.01 0.01 0.32 -0.04 2.15 2.42 1goeA4 MET 21 HB3 -0.01 0.01 0.04 -0.04 2.03 2.04 1goeA4 MET 21 HG2 -0.00 -0.03 0.03 -0.04 2.63 2.59 1goeA4 MET 21 HG3 -0.01 0.00 0.09 -0.04 2.56 2.61 1goeA4 MET 21 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 1goeA4 ALA 22 H -0.01 0.29 -0.27 -0.55 8.40 7.86 1goeA4 ALA 22 HA -0.00 0.04 0.41 -0.75 4.34 4.04 1goeA4 ALA 22 HB3 -0.00 0.03 0.04 -0.04 1.41 1.43 1goeA4 ARG 23 H -0.00 0.42 -0.41 -0.55 8.46 7.92 1goeA4 ARG 23 HA -0.00 0.01 0.35 -0.75 4.34 3.94 1goeA4 ARG 23 HB2 -0.00 0.02 0.16 -0.04 1.90 2.03 1goeA4 ARG 23 HB3 -0.00 0.06 0.17 -0.04 1.80 1.98 1goeA4 ARG 23 HG2 -0.00 -0.01 -0.16 -0.04 1.67 1.46 1goeA4 ARG 23 HG3 -0.00 -0.04 0.07 -0.04 1.67 1.65 1goeA4 ARG 23 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 1goeA4 ARG 23 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 1goeA4 ALA 24 H -0.00 0.47 -0.38 -0.55 8.40 7.95 1goeA4 ALA 24 HA -0.00 0.03 0.52 -0.75 4.34 4.14 1goeA4 ALA 24 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 1goeA4 GLU 25 H 0.00 0.66 -0.04 -0.55 8.60 8.67 1goeA4 GLU 25 HA 0.01 0.00 0.45 -0.75 4.29 4.00 1goeA4 GLU 25 HB2 0.00 0.04 0.16 -0.04 2.09 2.25 1goeA4 GLU 25 HB3 0.00 0.11 0.19 -0.04 1.99 2.26 1goeA4 GLU 25 HG2 0.01 -0.06 0.11 -0.04 2.34 2.35 1goeA4 GLU 25 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 1goeA4 GLN 26 H 0.00 0.56 -0.25 -0.55 8.47 8.23 1goeA4 GLN 26 HA 0.01 0.01 0.45 -0.75 4.36 4.07 1goeA4 GLN 26 HB2 0.00 -0.01 0.08 -0.04 2.15 2.19 1goeA4 GLN 26 HB3 0.00 0.14 0.16 -0.04 2.02 2.28 1goeA4 GLN 26 HG2 0.00 -0.01 -0.02 -0.04 2.40 2.34 1goeA4 GLN 26 HG3 0.00 0.03 -0.22 -0.04 2.39 2.16 1goeA4 GLN 26 HE21 0.01 -0.07 0.08 -0.04 6.97 6.95 1goeA4 GLN 26 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 1goeA4 LEU 27 H 0.00 0.49 -0.16 -0.55 8.37 8.16 1goeA4 LEU 27 HA 0.01 0.04 0.45 -0.75 4.35 4.09 1goeA4 LEU 27 HB2 0.00 0.15 0.24 -0.04 1.64 1.99 1goeA4 LEU 27 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.55 1goeA4 LEU 27 HG 0.00 -0.02 0.06 -0.04 1.64 1.63 1goeA4 LEU 27 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1goeA4 LEU 27 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.83 1goeA4 ALA 28 H 0.01 0.37 -0.51 -0.55 8.40 7.72 1goeA4 ALA 28 HA 0.02 0.05 0.41 -0.75 4.34 4.07 1goeA4 ALA 28 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1goeA4 GLN 29 H 0.02 0.68 0.09 -0.55 8.47 8.71 1goeA4 GLN 29 HA 0.04 0.01 0.52 -0.75 4.36 4.17 1goeA4 GLN 29 HB2 0.01 0.04 0.18 -0.04 2.15 2.35 1goeA4 GLN 29 HB3 0.01 0.10 0.19 -0.04 2.02 2.29 1goeA4 GLN 29 HG2 0.01 -0.02 -0.09 -0.04 2.40 2.26 1goeA4 GLN 29 HG3 0.01 -0.05 0.12 -0.04 2.39 2.43 1goeA4 GLN 29 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1goeA4 GLN 29 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 1goeA4 GLN 30 H 0.02 0.49 -0.40 -0.55 8.47 8.03 1goeA4 GLN 30 HA 0.02 -0.01 0.52 -0.75 4.36 4.13 1goeA4 GLN 30 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 1goeA4 GLN 30 HB3 0.01 0.07 0.07 -0.04 2.02 2.14 1goeA4 GLN 30 HG2 0.01 0.00 0.13 -0.04 2.40 2.50 1goeA4 GLN 30 HG3 0.01 -0.05 0.07 -0.04 2.39 2.38 1goeA4 GLN 30 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 1goeA4 GLN 30 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 1goeA4 ALA 31 H 0.03 0.16 -0.52 -0.55 8.40 7.52 1goeA4 ALA 31 HA 0.00 0.12 0.83 -0.75 4.34 4.55 1goeA4 ALA 31 HB3 -0.01 0.01 0.16 -0.04 1.41 1.54 1goeA4 HIS 32 H 0.11 0.58 0.11 -0.55 8.41 8.67 1goeA4 HIS 32 HA -0.00 0.10 0.37 -0.75 4.63 4.35 1goeA4 HIS 32 HB2 -0.00 0.13 0.18 -0.04 3.26 3.53 1goeA4 HIS 32 HB3 -0.00 0.00 0.07 -0.04 3.20 3.23 1goeA4 HIS 32 HD2 -0.00 -0.04 0.06 -0.04 6.97 6.95 1goeA4 HIS 32 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 1goeA4 SER 33 H 0.09 0.46 0.14 -0.55 8.46 8.62 1goeA4 SER 33 HA 0.02 0.05 0.58 -0.75 4.49 4.39 1goeA4 SER 33 HB2 0.02 0.01 0.24 -0.04 3.95 4.17 1goeA4 SER 33 HB3 0.02 0.03 0.19 -0.04 3.93 4.13 1goeA4 ASN 34 H 0.04 0.17 -0.30 -0.55 8.53 7.89 1goeA4 ASN 34 HA 0.02 0.01 0.28 -0.75 4.76 4.31 1goeA4 ASN 34 HB2 0.02 -0.01 0.10 -0.04 2.88 2.94 1goeA4 ASN 34 HB3 0.02 0.16 -0.05 -0.04 2.79 2.88 1goeA4 ASN 34 HD21 0.01 0.16 0.08 -0.04 7.03 7.23 1goeA4 ASN 34 HD22 0.00 -0.06 0.01 -0.04 7.74 7.65 1goeA4 ARG 35 H 0.05 0.37 -0.51 -0.55 8.46 7.81 1goeA4 ARG 35 HA 0.02 -0.00 0.49 -0.75 4.34 4.09 1goeA4 ARG 35 HB2 -0.00 0.03 0.13 -0.04 1.90 2.02 1goeA4 ARG 35 HB3 0.03 0.04 0.14 -0.04 1.80 1.97 1goeA4 ARG 35 HG2 0.03 0.00 -0.11 -0.04 1.67 1.55 1goeA4 ARG 35 HG3 0.01 -0.05 0.11 -0.04 1.67 1.69 1goeA4 ARG 35 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 1goeA4 ARG 35 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.09 1goeA4 LYS 36 H 0.07 0.43 -0.31 -0.55 8.42 8.06 1goeA4 LYS 36 HA 0.05 0.05 0.57 -0.75 4.32 4.23 1goeA4 LYS 36 HB2 0.05 0.18 0.28 -0.04 1.87 2.34 1goeA4 LYS 36 HB3 0.02 -0.03 0.08 -0.04 1.79 1.81 1goeA4 LYS 36 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.38 1goeA4 LYS 36 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 1goeA4 LYS 36 HD2 0.13 0.01 -0.01 -0.04 1.69 1.77 1goeA4 LYS 36 HD3 0.02 0.02 0.00 -0.04 1.68 1.69 1goeA4 LYS 36 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.95 1goeA4 LYS 36 HE3 -0.05 -0.03 -0.00 -0.04 2.99 2.88 1goeA4 LEU 37 H 0.02 0.58 -0.01 -0.55 8.37 8.42 1goeA4 LEU 37 HA 0.01 0.04 0.44 -0.75 4.35 4.09 1goeA4 LEU 37 HB2 0.01 0.11 0.13 -0.04 1.64 1.85 1goeA4 LEU 37 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 1goeA4 LEU 37 HG 0.01 -0.02 -0.01 -0.04 1.64 1.57 1goeA4 LEU 37 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 1goeA4 LEU 37 HD23 0.01 0.03 -0.00 -0.04 0.89 0.89 1goeA4 MET 38 H 0.02 0.54 -0.13 -0.55 8.47 8.34 1goeA4 MET 38 HA 0.01 0.01 0.40 -0.75 4.52 4.18 1goeA4 MET 38 HB2 0.01 0.06 0.12 -0.04 2.15 2.30 1goeA4 MET 38 HB3 0.01 -0.00 0.12 -0.04 2.03 2.11 1goeA4 MET 38 HG2 0.00 0.02 -0.11 -0.04 2.63 2.50 1goeA4 MET 38 HG3 0.00 -0.03 0.04 -0.04 2.56 2.53 1goeA4 MET 38 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1goeA4 GLU 39 H 0.02 0.41 -0.33 -0.55 8.60 8.16 1goeA4 GLU 39 HA 0.01 -0.01 0.42 -0.75 4.29 3.96 1goeA4 GLU 39 HB2 0.02 0.08 0.20 -0.04 2.09 2.35 1goeA4 GLU 39 HB3 0.02 0.13 0.16 -0.04 1.99 2.26 1goeA4 GLU 39 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 1goeA4 GLU 39 HG3 0.01 -0.01 0.01 -0.04 2.34 2.30 1goeA4 ILE 40 H 0.01 0.21 -0.72 -0.55 8.25 7.20 1goeA4 ILE 40 HA 0.01 0.02 0.49 -0.75 4.18 3.95 1goeA4 ILE 40 HB 0.01 0.09 0.19 -0.04 1.89 2.14 1goeA4 ILE 40 HG12 0.01 -0.00 0.03 -0.04 1.49 1.48 1goeA4 ILE 40 HG13 0.00 -0.06 0.02 -0.04 1.21 1.13 1goeA4 ILE 40 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.81 1goeA4 ILE 40 HD13 0.00 -0.01 0.05 -0.04 0.88 0.88 1goeA4 ILE 41 H 0.01 0.34 -0.13 -0.55 8.25 7.91 1goeA4 ILE 41 HA 0.00 0.09 0.43 -0.75 4.18 3.94 1goeA4 ILE 41 HB 0.00 -0.02 0.04 -0.04 1.89 1.88 1goeA4 ILE 41 HG12 0.00 -0.04 0.03 -0.04 1.49 1.43 1goeA4 ILE 41 HG13 0.00 0.00 0.05 -0.04 1.21 1.22 1goeA4 ILE 41 HG23 0.00 0.01 0.10 -0.04 0.93 1.01 1goeA4 ILE 41 HD13 0.00 -0.01 0.00 -0.04 0.88 0.84