============================================================================= 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 1.312 12.352 -12.810 -99.200 -91.000 HIS 30 0.900 7.458 -3.578 11.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1goeA31 SER 1 HA 0.01 -0.15 0.16 -0.75 4.49 3.75 1goeA31 SER 1 HB2 0.01 0.02 0.06 -0.04 3.95 3.99 1goeA31 SER 1 HB3 0.01 -0.01 -0.07 -0.04 3.93 3.81 1goeA31 GLU 2 H 0.00 -0.04 -0.04 -0.55 8.60 7.98 1goeA31 GLU 2 HA 0.00 0.20 0.78 -0.75 4.29 4.52 1goeA31 GLU 2 HB2 0.00 -0.00 0.01 -0.04 2.09 2.06 1goeA31 GLU 2 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 1goeA31 GLU 2 HG2 0.00 -0.01 0.07 -0.04 2.34 2.36 1goeA31 GLU 2 HG3 0.00 0.10 0.03 -0.04 2.34 2.42 1goeA31 GLU 3 H 0.00 0.10 0.01 -0.55 8.60 8.17 1goeA31 GLU 3 HA 0.00 0.24 0.86 -0.75 4.29 4.64 1goeA31 GLU 3 HB2 0.00 -0.02 -0.06 -0.04 2.09 1.98 1goeA31 GLU 3 HB3 0.00 -0.02 0.19 -0.04 1.99 2.12 1goeA31 GLU 3 HG2 0.00 0.08 0.08 -0.04 2.34 2.46 1goeA31 GLU 3 HG3 0.00 -0.01 0.03 -0.04 2.34 2.31 1goeA31 PRO 4 HA 0.01 0.16 0.69 -0.51 4.44 4.78 1goeA31 PRO 4 HB2 0.01 0.03 -0.07 -0.04 2.28 2.22 1goeA31 PRO 4 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1goeA31 PRO 4 HG2 0.01 -0.04 -0.08 -0.04 2.03 1.88 1goeA31 PRO 4 HG3 0.01 0.11 -0.08 -0.04 2.03 2.02 1goeA31 PRO 4 HD2 0.00 0.21 -0.02 -0.04 3.68 3.83 1goeA31 PRO 4 HD3 0.01 0.00 -0.44 -0.04 3.65 3.17 1goeA31 PRO 5 HA 0.01 0.12 0.26 -0.51 4.44 4.32 1goeA31 PRO 5 HB2 0.01 -0.07 0.16 -0.04 2.28 2.33 1goeA31 PRO 5 HB3 0.00 0.12 0.12 -0.04 2.02 2.22 1goeA31 PRO 5 HG2 0.01 -0.05 0.15 -0.04 2.03 2.09 1goeA31 PRO 5 HG3 0.01 0.11 0.11 -0.04 2.03 2.21 1goeA31 PRO 5 HD2 0.01 0.12 0.15 -0.04 3.68 3.92 1goeA31 PRO 5 HD3 0.01 0.20 0.23 -0.04 3.65 4.05 1goeA31 ILE 6 H 0.01 0.56 0.41 -0.55 8.25 8.68 1goeA31 ILE 6 HA 0.01 0.05 0.17 -0.75 4.18 3.66 1goeA31 ILE 6 HB 0.00 0.17 0.18 -0.04 1.89 2.20 1goeA31 ILE 6 HG12 0.01 0.04 0.01 -0.04 1.49 1.50 1goeA31 ILE 6 HG13 0.00 0.05 0.02 -0.04 1.21 1.24 1goeA31 ILE 6 HG23 0.00 -0.01 -0.02 -0.04 0.93 0.86 1goeA31 ILE 6 HD13 0.00 -0.02 0.00 -0.04 0.88 0.83 1goeA31 SER 7 H 0.01 0.14 -0.13 -0.55 8.46 7.93 1goeA31 SER 7 HA 0.01 0.11 0.40 -0.75 4.49 4.26 1goeA31 SER 7 HB2 0.00 -0.03 0.06 -0.04 3.95 3.95 1goeA31 SER 7 HB3 0.00 0.05 -0.03 -0.04 3.93 3.92 1goeA31 LEU 8 H 0.01 0.30 -0.55 -0.55 8.37 7.59 1goeA31 LEU 8 HA 0.01 0.17 0.76 -0.75 4.35 4.53 1goeA31 LEU 8 HB2 0.01 -0.06 0.04 -0.04 1.64 1.59 1goeA31 LEU 8 HB3 0.01 0.08 0.11 -0.04 1.64 1.80 1goeA31 LEU 8 HG 0.01 -0.02 0.08 -0.04 1.64 1.67 1goeA31 LEU 8 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 1goeA31 LEU 8 HD23 0.00 0.01 -0.04 -0.04 0.89 0.81 1goeA31 ASP 9 H 0.02 0.56 0.12 -0.55 8.40 8.55 1goeA31 ASP 9 HA 0.03 0.04 0.37 -0.75 4.63 4.33 1goeA31 ASP 9 HB2 0.03 0.03 0.02 -0.04 2.71 2.74 1goeA31 ASP 9 HB3 0.05 0.02 -0.07 -0.04 2.70 2.67 1goeA31 LEU 10 H 0.02 0.48 -0.23 -0.55 8.37 8.09 1goeA31 LEU 10 HA 0.03 0.02 0.41 -0.75 4.35 4.05 1goeA31 LEU 10 HB2 0.01 0.01 0.08 -0.04 1.64 1.69 1goeA31 LEU 10 HB3 0.01 0.07 -0.00 -0.04 1.64 1.68 1goeA31 LEU 10 HG 0.01 0.02 -0.30 -0.04 1.64 1.33 1goeA31 LEU 10 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 1goeA31 LEU 10 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 1goeA31 THR 11 H 0.02 0.28 -0.56 -0.55 8.28 7.47 1goeA31 THR 11 HA 0.02 0.03 0.41 -0.75 4.39 4.10 1goeA31 THR 11 HB 0.01 0.22 0.19 -0.04 4.32 4.70 1goeA31 THR 11 HG23 0.01 -0.02 0.08 -0.04 1.22 1.25 1goeA31 HIS 13 H 0.11 0.70 0.06 -0.55 8.41 8.74 1goeA31 HIS 13 HA -0.00 -0.09 0.38 -0.75 4.63 4.17 1goeA31 HIS 13 HB2 -0.00 0.16 0.11 -0.04 3.26 3.50 1goeA31 HIS 13 HB3 -0.00 -0.01 -0.05 -0.04 3.20 3.10 1goeA31 HIS 13 HD2 -0.00 -0.04 -0.05 -0.04 6.97 6.84 1goeA31 HIS 13 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 1goeA31 LEU 14 H 0.09 0.42 -1.06 -0.55 8.37 7.27 1goeA31 LEU 14 HA 0.06 0.05 0.24 -0.75 4.35 3.95 1goeA31 LEU 14 HB2 0.03 -0.07 0.11 -0.04 1.64 1.67 1goeA31 LEU 14 HB3 0.04 0.23 0.12 -0.04 1.64 1.99 1goeA31 LEU 14 HG 0.02 0.17 0.22 -0.04 1.64 2.01 1goeA31 LEU 14 HD13 0.01 -0.05 0.15 -0.04 0.93 1.00 1goeA31 LEU 14 HD23 0.02 0.03 -0.02 -0.04 0.89 0.87 1goeA31 ARG 16 H 0.00 0.71 0.15 -0.55 8.46 8.78 1goeA31 ARG 16 HA -0.01 -0.17 0.33 -0.75 4.34 3.74 1goeA31 ARG 16 HB2 0.01 0.20 0.13 -0.04 1.90 2.20 1goeA31 ARG 16 HB3 0.00 -0.05 0.19 -0.04 1.80 1.91 1goeA31 ARG 16 HG2 -0.05 0.01 0.09 -0.04 1.67 1.68 1goeA31 ARG 16 HG3 -0.03 -0.08 0.11 -0.04 1.67 1.63 1goeA31 ARG 16 HD2 -0.05 -0.07 0.11 -0.04 3.22 3.17 1goeA31 ARG 16 HD3 -0.13 0.13 0.15 -0.04 3.22 3.34 1goeA31 GLU 17 H 0.02 0.49 1.55 -0.55 8.60 10.11 1goeA31 GLU 17 HA 0.01 0.15 0.89 -0.75 4.29 4.58 1goeA31 GLU 17 HB2 0.02 0.09 0.13 -0.04 2.09 2.30 1goeA31 GLU 17 HB3 0.01 -0.00 0.19 -0.04 1.99 2.15 1goeA31 GLU 17 HG2 0.01 -0.04 0.13 -0.04 2.34 2.41 1goeA31 GLU 17 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 1goeA31 VAL 18 H 0.01 0.66 0.40 -0.55 8.24 8.76 1goeA31 VAL 18 HA 0.01 0.10 0.12 -0.75 4.13 3.60 1goeA31 VAL 18 HB 0.01 0.08 0.21 -0.04 2.12 2.37 1goeA31 VAL 18 HG13 0.00 0.00 -0.08 -0.04 0.97 0.86 1goeA31 VAL 18 HG23 0.00 0.01 0.08 -0.04 0.95 1.01 1goeA31 LEU 19 H 0.00 -0.03 -0.35 -0.55 8.37 7.44 1goeA31 LEU 19 HA 0.00 0.23 0.89 -0.75 4.35 4.71 1goeA31 LEU 19 HB2 -0.00 0.03 -0.10 -0.04 1.64 1.53 1goeA31 LEU 19 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.58 1goeA31 LEU 19 HG -0.00 0.02 0.07 -0.04 1.64 1.68 1goeA31 LEU 19 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.86 1goeA31 LEU 19 HD23 -0.01 0.00 -0.14 -0.04 0.89 0.71 1goeA31 GLU 20 H -0.00 0.00 -0.12 -0.55 8.60 7.93 1goeA31 GLU 20 HA -0.00 0.15 0.54 -0.75 4.29 4.22 1goeA31 GLU 20 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.09 1goeA31 GLU 20 HB3 0.00 0.25 -0.01 -0.04 1.99 2.19 1goeA31 GLU 20 HG2 -0.00 0.01 -0.03 -0.04 2.34 2.28 1goeA31 GLU 20 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1goeA31 MET 21 H 0.00 0.26 -0.09 -0.55 8.47 8.10 1goeA31 MET 21 HA -0.00 0.08 0.48 -0.75 4.52 4.32 1goeA31 MET 21 HB2 0.00 -0.00 0.28 -0.04 2.15 2.39 1goeA31 MET 21 HB3 0.00 0.01 0.03 -0.04 2.03 2.03 1goeA31 MET 21 HG2 0.00 -0.03 0.01 -0.04 2.63 2.58 1goeA31 MET 21 HG3 0.00 0.00 0.08 -0.04 2.56 2.60 1goeA31 MET 21 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 1goeA31 ALA 22 H 0.00 0.30 -0.26 -0.55 8.40 7.89 1goeA31 ALA 22 HA 0.00 0.04 0.42 -0.75 4.34 4.05 1goeA31 ALA 22 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1goeA31 ARG 23 H -0.00 0.42 -0.41 -0.55 8.46 7.91 1goeA31 ARG 23 HA 0.00 0.02 0.39 -0.75 4.34 3.99 1goeA31 ARG 23 HB2 -0.00 0.03 0.16 -0.04 1.90 2.05 1goeA31 ARG 23 HB3 -0.00 0.06 0.15 -0.04 1.80 1.97 1goeA31 ARG 23 HG2 -0.00 -0.00 -0.04 -0.04 1.67 1.58 1goeA31 ARG 23 HG3 -0.00 -0.06 0.01 -0.04 1.67 1.58 1goeA31 ARG 23 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1goeA31 ARG 23 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 1goeA31 ALA 24 H -0.00 0.48 -0.34 -0.55 8.40 7.99 1goeA31 ALA 24 HA -0.00 0.03 0.49 -0.75 4.34 4.10 1goeA31 ALA 24 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1goeA31 GLU 25 H -0.00 0.66 -0.06 -0.55 8.60 8.65 1goeA31 GLU 25 HA -0.00 -0.01 0.45 -0.75 4.29 3.98 1goeA31 GLU 25 HB2 -0.00 0.03 0.15 -0.04 2.09 2.23 1goeA31 GLU 25 HB3 0.00 0.12 0.20 -0.04 1.99 2.27 1goeA31 GLU 25 HG2 0.00 -0.09 0.08 -0.04 2.34 2.30 1goeA31 GLU 25 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 1goeA31 GLN 26 H 0.00 0.55 -0.27 -0.55 8.47 8.20 1goeA31 GLN 26 HA 0.01 0.02 0.52 -0.75 4.36 4.15 1goeA31 GLN 26 HB2 0.00 -0.00 0.09 -0.04 2.15 2.20 1goeA31 GLN 26 HB3 0.00 0.13 0.16 -0.04 2.02 2.27 1goeA31 GLN 26 HG2 0.00 0.03 -0.14 -0.04 2.40 2.25 1goeA31 GLN 26 HG3 0.01 -0.07 0.06 -0.04 2.39 2.34 1goeA31 GLN 26 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1goeA31 GLN 26 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1goeA31 LEU 27 H 0.00 0.48 -0.16 -0.55 8.37 8.14 1goeA31 LEU 27 HA 0.01 0.04 0.46 -0.75 4.35 4.09 1goeA31 LEU 27 HB2 -0.00 0.15 0.21 -0.04 1.64 1.96 1goeA31 LEU 27 HB3 -0.00 -0.02 -0.03 -0.04 1.64 1.55 1goeA31 LEU 27 HG 0.00 -0.02 0.06 -0.04 1.64 1.64 1goeA31 LEU 27 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1goeA31 LEU 27 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 1goeA31 ALA 28 H 0.00 0.37 -0.47 -0.55 8.40 7.75 1goeA31 ALA 28 HA -0.01 0.07 0.42 -0.75 4.34 4.07 1goeA31 ALA 28 HB3 -0.02 0.02 0.10 -0.04 1.41 1.46 1goeA31 GLN 29 H 0.01 0.69 0.12 -0.55 8.47 8.74 1goeA31 GLN 29 HA 0.05 0.02 0.57 -0.75 4.36 4.24 1goeA31 GLN 29 HB2 0.02 0.02 0.19 -0.04 2.15 2.33 1goeA31 GLN 29 HB3 0.02 0.11 0.20 -0.04 2.02 2.31 1goeA31 GLN 29 HG2 0.02 0.01 -0.09 -0.04 2.40 2.29 1goeA31 GLN 29 HG3 0.03 -0.06 0.13 -0.04 2.39 2.45 1goeA31 GLN 29 HE21 0.01 -0.02 0.00 -0.04 6.97 6.93 1goeA31 GLN 29 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 1goeA31 GLN 30 H 0.02 0.47 -0.37 -0.55 8.47 8.04 1goeA31 GLN 30 HA 0.02 0.01 0.54 -0.75 4.36 4.17 1goeA31 GLN 30 HB2 0.01 0.08 0.14 -0.04 2.15 2.34 1goeA31 GLN 30 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1goeA31 GLN 30 HG2 0.01 0.00 0.04 -0.04 2.40 2.41 1goeA31 GLN 30 HG3 0.01 -0.04 0.15 -0.04 2.39 2.48 1goeA31 GLN 30 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 1goeA31 GLN 30 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1goeA31 ALA 31 H 0.03 0.13 -0.65 -0.55 8.40 7.37 1goeA31 ALA 31 HA 0.03 0.11 0.82 -0.75 4.34 4.55 1goeA31 ALA 31 HB3 0.02 0.01 0.17 -0.04 1.41 1.57 1goeA31 HIS 32 H 0.12 0.55 0.08 -0.55 8.41 8.62 1goeA31 HIS 32 HA 0.00 0.11 0.49 -0.75 4.63 4.48 1goeA31 HIS 32 HB2 0.00 0.16 0.18 -0.04 3.26 3.56 1goeA31 HIS 32 HB3 0.00 0.01 0.05 -0.04 3.20 3.21 1goeA31 HIS 32 HD2 0.00 0.01 -0.02 -0.04 6.97 6.92 1goeA31 HIS 32 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.69 1goeA31 SER 33 H 0.08 0.47 0.11 -0.55 8.46 8.57 1goeA31 SER 33 HA -0.01 0.06 0.58 -0.75 4.49 4.36 1goeA31 SER 33 HB2 0.02 0.02 0.22 -0.04 3.95 4.18 1goeA31 SER 33 HB3 0.02 0.02 0.16 -0.04 3.93 4.09 1goeA31 ASN 34 H 0.03 0.16 -0.42 -0.55 8.53 7.75 1goeA31 ASN 34 HA 0.00 0.02 0.35 -0.75 4.76 4.38 1goeA31 ASN 34 HB2 0.01 0.03 0.15 -0.04 2.88 3.03 1goeA31 ASN 34 HB3 0.02 0.16 0.09 -0.04 2.79 3.02 1goeA31 ASN 34 HD21 0.01 0.06 -0.11 -0.04 7.03 6.95 1goeA31 ASN 34 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.63 1goeA31 ARG 35 H 0.03 0.42 -0.44 -0.55 8.46 7.92 1goeA31 ARG 35 HA 0.01 -0.03 0.46 -0.75 4.34 4.03 1goeA31 ARG 35 HB2 0.07 0.06 0.20 -0.04 1.90 2.19 1goeA31 ARG 35 HB3 0.02 -0.06 0.05 -0.04 1.80 1.77 1goeA31 ARG 35 HG2 0.03 -0.07 0.06 -0.04 1.67 1.64 1goeA31 ARG 35 HG3 0.04 0.05 0.11 -0.04 1.67 1.83 1goeA31 ARG 35 HD2 0.12 0.03 -0.09 -0.04 3.22 3.24 1goeA31 ARG 35 HD3 0.08 -0.06 -0.00 -0.04 3.22 3.21 1goeA31 LYS 36 H -0.04 0.40 -0.46 -0.55 8.42 7.76 1goeA31 LYS 36 HA -0.08 0.05 0.53 -0.75 4.32 4.07 1goeA31 LYS 36 HB2 -0.09 0.18 0.27 -0.04 1.87 2.19 1goeA31 LYS 36 HB3 -0.05 -0.03 0.06 -0.04 1.79 1.73 1goeA31 LYS 36 HG2 -0.09 -0.05 0.02 -0.04 1.46 1.30 1goeA31 LYS 36 HG3 -0.08 -0.02 0.07 -0.04 1.46 1.39 1goeA31 LYS 36 HD2 -0.27 0.05 -0.02 -0.04 1.69 1.41 1goeA31 LYS 36 HD3 -0.30 -0.05 -0.02 -0.04 1.68 1.28 1goeA31 LYS 36 HE2 -0.12 0.02 -0.00 -0.04 2.99 2.84 1goeA31 LYS 36 HE3 -0.26 -0.02 -0.02 -0.04 2.99 2.64 1goeA31 LEU 37 H -0.02 0.48 -0.06 -0.55 8.37 8.23 1goeA31 LEU 37 HA -0.02 0.07 0.48 -0.75 4.35 4.13 1goeA31 LEU 37 HB2 -0.01 0.10 0.14 -0.04 1.64 1.83 1goeA31 LEU 37 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.60 1goeA31 LEU 37 HG -0.01 0.11 0.08 -0.04 1.64 1.78 1goeA31 LEU 37 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1goeA31 LEU 37 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1goeA31 MET 38 H -0.01 0.54 -0.05 -0.55 8.47 8.41 1goeA31 MET 38 HA -0.00 0.03 0.42 -0.75 4.52 4.21 1goeA31 MET 38 HB2 0.00 0.01 0.09 -0.04 2.15 2.21 1goeA31 MET 38 HB3 0.00 -0.02 0.11 -0.04 2.03 2.08 1goeA31 MET 38 HG2 0.00 0.02 -0.20 -0.04 2.63 2.41 1goeA31 MET 38 HG3 0.00 -0.02 0.03 -0.04 2.56 2.53 1goeA31 MET 38 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.03 1goeA31 GLU 39 H -0.01 0.40 -0.25 -0.55 8.60 8.19 1goeA31 GLU 39 HA -0.00 0.04 0.46 -0.75 4.29 4.03 1goeA31 GLU 39 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.18 1goeA31 GLU 39 HB3 -0.02 0.11 0.12 -0.04 1.99 2.16 1goeA31 GLU 39 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.28 1goeA31 GLU 39 HG3 -0.00 -0.03 0.12 -0.04 2.34 2.38 1goeA31 ILE 40 H -0.01 0.10 -0.81 -0.55 8.25 6.98 1goeA31 ILE 40 HA -0.01 0.07 0.67 -0.75 4.18 4.15 1goeA31 ILE 40 HB -0.02 0.20 0.20 -0.04 1.89 2.24 1goeA31 ILE 40 HG12 -0.02 0.01 0.02 -0.04 1.49 1.46 1goeA31 ILE 40 HG13 -0.01 -0.07 0.02 -0.04 1.21 1.11 1goeA31 ILE 40 HG23 -0.01 -0.00 -0.08 -0.04 0.93 0.80 1goeA31 ILE 40 HD13 -0.01 -0.02 0.06 -0.04 0.88 0.87 1goeA31 ILE 41 H -0.01 0.46 -0.09 -0.55 8.25 8.07 1goeA31 ILE 41 HA -0.00 0.08 0.36 -0.75 4.18 3.87 1goeA31 ILE 41 HB -0.00 0.01 0.06 -0.04 1.89 1.92 1goeA31 ILE 41 HG12 -0.00 -0.04 0.03 -0.04 1.49 1.43 1goeA31 ILE 41 HG13 -0.00 -0.01 0.05 -0.04 1.21 1.21 1goeA31 ILE 41 HG23 -0.00 0.01 0.11 -0.04 0.93 1.00 1goeA31 ILE 41 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.83