============================================================================= 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 1.388 13.407 -11.098 -99.200 -91.000 HIS 30 0.900 7.347 -3.708 11.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1goeA3 SER 1 HA 0.00 -0.11 0.17 -0.75 4.49 3.80 1goeA3 SER 1 HB2 0.00 -0.00 0.08 -0.04 3.95 3.98 1goeA3 SER 1 HB3 0.00 -0.00 -0.04 -0.04 3.93 3.85 1goeA3 GLU 2 H 0.00 0.08 -0.10 -0.55 8.60 8.03 1goeA3 GLU 2 HA 0.00 0.10 0.51 -0.75 4.29 4.15 1goeA3 GLU 2 HB2 0.00 0.15 -0.10 -0.04 2.09 2.10 1goeA3 GLU 2 HB3 0.00 -0.11 0.14 -0.04 1.99 1.97 1goeA3 GLU 2 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 1goeA3 GLU 2 HG3 0.00 -0.02 -0.07 -0.04 2.34 2.21 1goeA3 GLU 3 H 0.00 0.27 0.23 -0.55 8.60 8.55 1goeA3 GLU 3 HA 0.00 0.18 0.81 -0.75 4.29 4.53 1goeA3 GLU 3 HB2 0.00 -0.07 0.02 -0.04 2.09 2.00 1goeA3 GLU 3 HB3 0.00 0.07 0.11 -0.04 1.99 2.14 1goeA3 GLU 3 HG2 0.00 0.05 0.14 -0.04 2.34 2.49 1goeA3 GLU 3 HG3 0.00 0.02 -0.16 -0.04 2.34 2.16 1goeA3 PRO 4 HA 0.00 0.17 0.60 -0.51 4.44 4.70 1goeA3 PRO 4 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 1goeA3 PRO 4 HB3 0.00 0.07 0.12 -0.04 2.02 2.16 1goeA3 PRO 4 HG2 0.00 -0.06 0.03 -0.04 2.03 1.96 1goeA3 PRO 4 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 1goeA3 PRO 4 HD2 0.00 0.09 0.27 -0.04 3.68 3.99 1goeA3 PRO 4 HD3 0.00 0.19 0.19 -0.04 3.65 3.99 1goeA3 PRO 5 HA 0.00 0.13 0.45 -0.51 4.44 4.51 1goeA3 PRO 5 HB2 0.00 -0.07 0.20 -0.04 2.28 2.38 1goeA3 PRO 5 HB3 0.00 0.11 0.11 -0.04 2.02 2.21 1goeA3 PRO 5 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 1goeA3 PRO 5 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1goeA3 PRO 5 HD2 0.00 0.12 0.17 -0.04 3.68 3.93 1goeA3 PRO 5 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 1goeA3 ILE 6 H 0.00 0.65 0.02 -0.55 8.25 8.38 1goeA3 ILE 6 HA 0.01 0.13 0.41 -0.75 4.18 3.97 1goeA3 ILE 6 HB 0.00 0.07 0.04 -0.04 1.89 1.97 1goeA3 ILE 6 HG12 0.01 0.00 0.03 -0.04 1.49 1.49 1goeA3 ILE 6 HG13 0.00 0.05 0.01 -0.04 1.21 1.24 1goeA3 ILE 6 HG23 0.00 0.02 0.03 -0.04 0.93 0.94 1goeA3 ILE 6 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1goeA3 SER 7 H 0.01 0.20 0.05 -0.55 8.46 8.16 1goeA3 SER 7 HA 0.01 0.11 0.39 -0.75 4.49 4.24 1goeA3 SER 7 HB2 0.00 0.01 0.06 -0.04 3.95 3.99 1goeA3 SER 7 HB3 0.00 0.06 0.04 -0.04 3.93 3.99 1goeA3 LEU 8 H 0.01 0.03 -0.75 -0.55 8.37 7.11 1goeA3 LEU 8 HA 0.01 0.17 0.73 -0.75 4.35 4.50 1goeA3 LEU 8 HB2 0.01 -0.07 0.01 -0.04 1.64 1.54 1goeA3 LEU 8 HB3 0.01 0.09 0.01 -0.04 1.64 1.70 1goeA3 LEU 8 HG 0.01 0.01 0.03 -0.04 1.64 1.65 1goeA3 LEU 8 HD13 0.00 0.01 -0.04 -0.04 0.93 0.87 1goeA3 LEU 8 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1goeA3 ASP 9 H 0.01 0.45 -0.02 -0.55 8.40 8.29 1goeA3 ASP 9 HA 0.01 0.05 0.41 -0.75 4.63 4.35 1goeA3 ASP 9 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 1goeA3 ASP 9 HB3 0.01 0.03 0.26 -0.04 2.70 2.95 1goeA3 LEU 10 H 0.02 0.55 -0.02 -0.55 8.37 8.38 1goeA3 LEU 10 HA 0.05 0.05 0.35 -0.75 4.35 4.05 1goeA3 LEU 10 HB2 0.02 0.16 0.13 -0.04 1.64 1.91 1goeA3 LEU 10 HB3 0.02 0.00 -0.06 -0.04 1.64 1.56 1goeA3 LEU 10 HG 0.04 -0.01 0.06 -0.04 1.64 1.69 1goeA3 LEU 10 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1goeA3 LEU 10 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 1goeA3 THR 11 H 0.02 0.19 -0.59 -0.55 8.28 7.36 1goeA3 THR 11 HA 0.02 -0.05 0.32 -0.75 4.39 3.93 1goeA3 THR 11 HB 0.01 0.16 0.22 -0.04 4.32 4.67 1goeA3 THR 11 HG23 0.01 -0.03 0.10 -0.04 1.22 1.26 1goeA3 HIS 13 H 0.12 0.51 0.07 -0.55 8.41 8.57 1goeA3 HIS 13 HA -0.00 -0.09 0.41 -0.75 4.63 4.20 1goeA3 HIS 13 HB2 -0.00 0.00 0.16 -0.04 3.26 3.38 1goeA3 HIS 13 HB3 -0.00 0.06 0.04 -0.04 3.20 3.25 1goeA3 HIS 13 HD2 -0.00 0.00 0.02 -0.04 6.97 6.94 1goeA3 HIS 13 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 1goeA3 LEU 14 H 0.08 0.39 -0.97 -0.55 8.37 7.33 1goeA3 LEU 14 HA 0.02 0.09 0.27 -0.75 4.35 3.97 1goeA3 LEU 14 HB2 -0.02 -0.06 0.11 -0.04 1.64 1.63 1goeA3 LEU 14 HB3 -0.02 0.07 0.02 -0.04 1.64 1.67 1goeA3 LEU 14 HG 0.02 0.22 0.18 -0.04 1.64 2.02 1goeA3 LEU 14 HD13 0.00 -0.03 0.13 -0.04 0.93 0.99 1goeA3 LEU 14 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1goeA3 ARG 16 H 0.07 0.62 0.11 -0.55 8.46 8.70 1goeA3 ARG 16 HA 0.03 -0.15 0.33 -0.75 4.34 3.79 1goeA3 ARG 16 HB2 0.09 0.24 0.17 -0.04 1.90 2.37 1goeA3 ARG 16 HB3 0.05 -0.02 0.16 -0.04 1.80 1.95 1goeA3 ARG 16 HG2 0.03 0.03 0.09 -0.04 1.67 1.78 1goeA3 ARG 16 HG3 0.02 -0.06 0.12 -0.04 1.67 1.71 1goeA3 ARG 16 HD2 0.02 -0.10 0.09 -0.04 3.22 3.18 1goeA3 ARG 16 HD3 0.02 0.08 0.10 -0.04 3.22 3.39 1goeA3 GLU 17 H 0.02 0.49 1.89 -0.55 8.60 10.45 1goeA3 GLU 17 HA 0.01 0.16 0.95 -0.75 4.29 4.66 1goeA3 GLU 17 HB2 0.00 0.02 -0.02 -0.04 2.09 2.05 1goeA3 GLU 17 HB3 -0.00 0.02 0.24 -0.04 1.99 2.21 1goeA3 GLU 17 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.34 1goeA3 GLU 17 HG3 -0.00 0.04 0.09 -0.04 2.34 2.42 1goeA3 VAL 18 H 0.01 0.64 0.39 -0.55 8.24 8.73 1goeA3 VAL 18 HA 0.00 0.10 0.22 -0.75 4.13 3.71 1goeA3 VAL 18 HB 0.00 0.06 0.21 -0.04 2.12 2.35 1goeA3 VAL 18 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 1goeA3 VAL 18 HG23 0.00 0.01 0.08 -0.04 0.95 1.01 1goeA3 LEU 19 H 0.01 -0.05 -0.34 -0.55 8.37 7.45 1goeA3 LEU 19 HA 0.01 0.23 0.87 -0.75 4.35 4.71 1goeA3 LEU 19 HB2 0.01 0.03 -0.13 -0.04 1.64 1.50 1goeA3 LEU 19 HB3 0.01 0.01 -0.03 -0.04 1.64 1.59 1goeA3 LEU 19 HG 0.00 0.02 0.06 -0.04 1.64 1.68 1goeA3 LEU 19 HD13 0.01 0.02 -0.04 -0.04 0.93 0.87 1goeA3 LEU 19 HD23 0.01 0.01 -0.15 -0.04 0.89 0.71 1goeA3 GLU 20 H 0.01 -0.01 -0.13 -0.55 8.60 7.92 1goeA3 GLU 20 HA 0.01 0.15 0.60 -0.75 4.29 4.30 1goeA3 GLU 20 HB2 0.01 -0.07 0.11 -0.04 2.09 2.11 1goeA3 GLU 20 HB3 0.01 0.25 0.02 -0.04 1.99 2.23 1goeA3 GLU 20 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 1goeA3 GLU 20 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1goeA3 MET 21 H 0.01 0.24 -0.10 -0.55 8.47 8.07 1goeA3 MET 21 HA 0.00 0.06 0.41 -0.75 4.52 4.24 1goeA3 MET 21 HB2 0.00 0.03 0.29 -0.04 2.15 2.43 1goeA3 MET 21 HB3 0.00 0.01 0.02 -0.04 2.03 2.03 1goeA3 MET 21 HG2 -0.00 -0.05 0.07 -0.04 2.63 2.60 1goeA3 MET 21 HG3 -0.00 0.02 0.08 -0.04 2.56 2.62 1goeA3 MET 21 HE3 -0.00 0.01 0.04 -0.04 2.10 2.10 1goeA3 ALA 22 H 0.00 0.27 -0.27 -0.55 8.40 7.86 1goeA3 ALA 22 HA 0.00 0.04 0.37 -0.75 4.34 4.00 1goeA3 ALA 22 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 1goeA3 ARG 23 H 0.00 0.39 -0.47 -0.55 8.46 7.84 1goeA3 ARG 23 HA 0.00 0.03 0.40 -0.75 4.34 4.02 1goeA3 ARG 23 HB2 0.00 0.01 0.15 -0.04 1.90 2.02 1goeA3 ARG 23 HB3 0.00 0.06 0.13 -0.04 1.80 1.96 1goeA3 ARG 23 HG2 0.00 -0.03 -0.08 -0.04 1.67 1.52 1goeA3 ARG 23 HG3 0.00 -0.03 0.07 -0.04 1.67 1.66 1goeA3 ARG 23 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 1goeA3 ARG 23 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1goeA3 ALA 24 H 0.00 0.51 -0.29 -0.55 8.40 8.07 1goeA3 ALA 24 HA -0.00 0.04 0.52 -0.75 4.34 4.14 1goeA3 ALA 24 HB3 -0.00 0.02 0.14 -0.04 1.41 1.52 1goeA3 GLU 25 H -0.00 0.71 0.01 -0.55 8.60 8.77 1goeA3 GLU 25 HA -0.00 -0.01 0.40 -0.75 4.29 3.92 1goeA3 GLU 25 HB2 -0.00 0.08 0.15 -0.04 2.09 2.28 1goeA3 GLU 25 HB3 0.00 0.10 0.11 -0.04 1.99 2.16 1goeA3 GLU 25 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1goeA3 GLU 25 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 1goeA3 GLN 26 H 0.00 0.49 -0.36 -0.55 8.47 8.05 1goeA3 GLN 26 HA 0.01 0.02 0.63 -0.75 4.36 4.27 1goeA3 GLN 26 HB2 0.00 0.00 0.10 -0.04 2.15 2.22 1goeA3 GLN 26 HB3 0.00 0.12 0.17 -0.04 2.02 2.28 1goeA3 GLN 26 HG2 0.01 -0.07 0.02 -0.04 2.40 2.32 1goeA3 GLN 26 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.33 1goeA3 GLN 26 HE21 0.01 -0.11 -0.32 -0.04 6.97 6.51 1goeA3 GLN 26 HE22 0.01 0.01 -0.16 -0.04 7.69 7.50 1goeA3 LEU 27 H 0.00 0.49 -0.16 -0.55 8.37 8.16 1goeA3 LEU 27 HA 0.01 0.05 0.46 -0.75 4.35 4.11 1goeA3 LEU 27 HB2 0.00 0.17 0.23 -0.04 1.64 2.01 1goeA3 LEU 27 HB3 -0.00 -0.04 -0.01 -0.04 1.64 1.55 1goeA3 LEU 27 HG 0.01 -0.02 0.06 -0.04 1.64 1.65 1goeA3 LEU 27 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1goeA3 LEU 27 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 1goeA3 ALA 28 H 0.00 0.33 -0.44 -0.55 8.40 7.75 1goeA3 ALA 28 HA -0.01 0.08 0.44 -0.75 4.34 4.09 1goeA3 ALA 28 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1goeA3 GLN 29 H 0.01 0.65 0.11 -0.55 8.47 8.69 1goeA3 GLN 29 HA 0.04 0.00 0.54 -0.75 4.36 4.19 1goeA3 GLN 29 HB2 0.02 0.01 0.20 -0.04 2.15 2.34 1goeA3 GLN 29 HB3 0.01 0.13 0.22 -0.04 2.02 2.34 1goeA3 GLN 29 HG2 0.02 0.00 -0.09 -0.04 2.40 2.29 1goeA3 GLN 29 HG3 0.03 -0.06 0.13 -0.04 2.39 2.44 1goeA3 GLN 29 HE21 0.01 0.01 -0.01 -0.04 6.97 6.95 1goeA3 GLN 29 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1goeA3 GLN 30 H 0.02 0.44 -0.48 -0.55 8.47 7.91 1goeA3 GLN 30 HA 0.02 0.01 0.58 -0.75 4.36 4.22 1goeA3 GLN 30 HB2 0.01 0.05 0.11 -0.04 2.15 2.28 1goeA3 GLN 30 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 1goeA3 GLN 30 HG2 0.01 -0.06 0.16 -0.04 2.40 2.47 1goeA3 GLN 30 HG3 0.01 -0.02 0.04 -0.04 2.39 2.37 1goeA3 GLN 30 HE21 0.01 0.01 0.07 -0.04 6.97 7.03 1goeA3 GLN 30 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1goeA3 ALA 31 H 0.04 0.14 -0.60 -0.55 8.40 7.43 1goeA3 ALA 31 HA 0.04 0.12 0.83 -0.75 4.34 4.58 1goeA3 ALA 31 HB3 0.03 0.01 0.19 -0.04 1.41 1.59 1goeA3 HIS 32 H 0.13 0.59 0.12 -0.55 8.41 8.71 1goeA3 HIS 32 HA 0.00 0.10 0.47 -0.75 4.63 4.45 1goeA3 HIS 32 HB2 0.00 0.16 0.18 -0.04 3.26 3.56 1goeA3 HIS 32 HB3 0.00 0.01 0.03 -0.04 3.20 3.20 1goeA3 HIS 32 HD2 0.00 0.01 -0.05 -0.04 6.97 6.89 1goeA3 HIS 32 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 1goeA3 SER 33 H 0.08 0.49 0.12 -0.55 8.46 8.61 1goeA3 SER 33 HA -0.00 0.06 0.58 -0.75 4.49 4.37 1goeA3 SER 33 HB2 0.03 0.03 0.24 -0.04 3.95 4.20 1goeA3 SER 33 HB3 0.02 0.02 0.18 -0.04 3.93 4.11 1goeA3 ASN 34 H 0.03 0.13 -0.41 -0.55 8.53 7.73 1goeA3 ASN 34 HA 0.00 0.03 0.33 -0.75 4.76 4.37 1goeA3 ASN 34 HB2 0.01 0.02 0.08 -0.04 2.88 2.96 1goeA3 ASN 34 HB3 0.02 0.16 -0.02 -0.04 2.79 2.91 1goeA3 ASN 34 HD21 0.01 0.14 0.07 -0.04 7.03 7.22 1goeA3 ASN 34 HD22 0.01 -0.05 0.02 -0.04 7.74 7.67 1goeA3 ARG 35 H 0.02 0.36 -0.43 -0.55 8.46 7.86 1goeA3 ARG 35 HA 0.00 0.01 0.45 -0.75 4.34 4.04 1goeA3 ARG 35 HB2 0.04 0.03 0.13 -0.04 1.90 2.07 1goeA3 ARG 35 HB3 0.04 0.01 0.19 -0.04 1.80 2.00 1goeA3 ARG 35 HG2 -0.04 0.00 -0.22 -0.04 1.67 1.37 1goeA3 ARG 35 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 1goeA3 ARG 35 HD2 0.14 0.00 -0.03 -0.04 3.22 3.29 1goeA3 ARG 35 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.17 1goeA3 LYS 36 H -0.05 0.44 -0.37 -0.55 8.42 7.89 1goeA3 LYS 36 HA -0.08 0.07 0.55 -0.75 4.32 4.11 1goeA3 LYS 36 HB2 -0.13 0.20 0.19 -0.04 1.87 2.09 1goeA3 LYS 36 HB3 -0.06 -0.00 0.10 -0.04 1.79 1.79 1goeA3 LYS 36 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.35 1goeA3 LYS 36 HG3 -0.12 -0.01 0.05 -0.04 1.46 1.34 1goeA3 LYS 36 HD2 -0.14 -0.00 -0.00 -0.04 1.69 1.51 1goeA3 LYS 36 HD3 -0.06 -0.02 -0.00 -0.04 1.68 1.56 1goeA3 LYS 36 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.89 1goeA3 LYS 36 HE3 -0.09 0.00 -0.00 -0.04 2.99 2.86 1goeA3 LEU 37 H -0.02 0.53 -0.04 -0.55 8.37 8.29 1goeA3 LEU 37 HA -0.02 0.05 0.51 -0.75 4.35 4.14 1goeA3 LEU 37 HB2 -0.01 0.12 0.16 -0.04 1.64 1.87 1goeA3 LEU 37 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.56 1goeA3 LEU 37 HG -0.01 -0.02 0.05 -0.04 1.64 1.62 1goeA3 LEU 37 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1goeA3 LEU 37 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.83 1goeA3 MET 38 H -0.01 0.57 -0.12 -0.55 8.47 8.36 1goeA3 MET 38 HA -0.00 0.01 0.39 -0.75 4.52 4.17 1goeA3 MET 38 HB2 -0.00 -0.00 0.12 -0.04 2.15 2.22 1goeA3 MET 38 HB3 -0.00 0.02 0.14 -0.04 2.03 2.15 1goeA3 MET 38 HG2 -0.00 0.01 0.04 -0.04 2.63 2.64 1goeA3 MET 38 HG3 0.00 -0.04 -0.01 -0.04 2.56 2.46 1goeA3 MET 38 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.01 1goeA3 GLU 39 H -0.02 0.38 -0.35 -0.55 8.60 8.06 1goeA3 GLU 39 HA -0.01 -0.01 0.39 -0.75 4.29 3.90 1goeA3 GLU 39 HB2 -0.02 0.00 0.18 -0.04 2.09 2.21 1goeA3 GLU 39 HB3 -0.03 0.11 0.20 -0.04 1.99 2.23 1goeA3 GLU 39 HG2 -0.02 -0.00 -0.12 -0.04 2.34 2.16 1goeA3 GLU 39 HG3 -0.01 -0.06 0.07 -0.04 2.34 2.30 1goeA3 ILE 40 H -0.01 0.25 -0.76 -0.55 8.25 7.17 1goeA3 ILE 40 HA -0.01 0.04 0.54 -0.75 4.18 4.00 1goeA3 ILE 40 HB -0.01 0.12 0.19 -0.04 1.89 2.14 1goeA3 ILE 40 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.45 1goeA3 ILE 40 HG13 -0.01 -0.06 0.03 -0.04 1.21 1.12 1goeA3 ILE 40 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1goeA3 ILE 40 HD13 -0.01 -0.01 0.06 -0.04 0.88 0.87 1goeA3 ILE 41 H -0.01 0.32 -0.14 -0.55 8.25 7.88 1goeA3 ILE 41 HA -0.00 0.10 0.50 -0.75 4.18 4.02 1goeA3 ILE 41 HB -0.00 -0.04 0.02 -0.04 1.89 1.83 1goeA3 ILE 41 HG12 -0.00 -0.01 0.04 -0.04 1.49 1.48 1goeA3 ILE 41 HG13 -0.00 0.00 0.05 -0.04 1.21 1.22 1goeA3 ILE 41 HG23 -0.00 0.05 0.09 -0.04 0.93 1.03 1goeA3 ILE 41 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.82