============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 14 0.900 -0.215 15.204 13.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a2xB1 GLU 3 HA 0.00 0.04 0.26 -0.75 4.29 3.83 1a2xB1 GLU 3 HB2 0.00 0.06 0.08 -0.04 2.09 2.18 1a2xB1 GLU 3 HB3 0.00 -0.05 0.07 -0.04 1.99 1.98 1a2xB1 GLU 3 HG2 0.00 0.03 -0.08 -0.04 2.34 2.25 1a2xB1 GLU 3 HG3 0.00 -0.02 -0.22 -0.04 2.34 2.05 1a2xB1 GLU 4 H 0.00 0.21 0.18 -0.55 8.60 8.45 1a2xB1 GLU 4 HA 0.00 0.17 0.85 -0.75 4.29 4.56 1a2xB1 GLU 4 HB2 0.00 0.02 0.13 -0.04 2.09 2.20 1a2xB1 GLU 4 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 1a2xB1 GLU 4 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1a2xB1 GLU 4 HG3 0.00 0.02 -0.10 -0.04 2.34 2.22 1a2xB1 LYS 5 H 0.00 0.20 0.10 -0.55 8.42 8.16 1a2xB1 LYS 5 HA 0.00 0.14 0.51 -0.75 4.32 4.21 1a2xB1 LYS 5 HB2 -0.00 0.03 0.15 -0.04 1.87 2.02 1a2xB1 LYS 5 HB3 -0.00 0.05 -0.02 -0.04 1.79 1.78 1a2xB1 LYS 5 HG2 -0.00 0.00 0.01 -0.04 1.46 1.43 1a2xB1 LYS 5 HG3 -0.00 0.01 0.06 -0.04 1.46 1.49 1a2xB1 LYS 5 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1a2xB1 LYS 5 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 1a2xB1 LYS 5 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1a2xB1 LYS 5 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1a2xB1 ARG 6 H 0.00 0.14 -0.22 -0.55 8.46 7.83 1a2xB1 ARG 6 HA 0.00 0.10 0.38 -0.75 4.34 4.08 1a2xB1 ARG 6 HB2 0.00 0.06 0.06 -0.04 1.90 1.98 1a2xB1 ARG 6 HB3 0.00 0.06 0.04 -0.04 1.80 1.86 1a2xB1 ARG 6 HG2 0.00 0.10 -0.01 -0.04 1.67 1.72 1a2xB1 ARG 6 HG3 0.00 0.01 -0.23 -0.04 1.67 1.42 1a2xB1 ARG 6 HD2 0.00 0.05 -0.05 -0.04 3.22 3.18 1a2xB1 ARG 6 HD3 0.00 -0.06 -0.18 -0.04 3.22 2.94 1a2xB1 ASN 7 H 0.00 0.22 -0.21 -0.55 8.53 8.00 1a2xB1 ASN 7 HA 0.00 0.03 0.31 -0.75 4.76 4.35 1a2xB1 ASN 7 HB2 0.00 0.11 0.01 -0.04 2.88 2.96 1a2xB1 ASN 7 HB3 0.00 0.02 0.05 -0.04 2.79 2.82 1a2xB1 ASN 7 HD21 0.00 0.07 0.09 -0.04 7.03 7.16 1a2xB1 ASN 7 HD22 0.00 -0.00 0.07 -0.04 7.74 7.77 1a2xB1 ARG 8 H 0.00 0.26 -0.65 -0.55 8.46 7.52 1a2xB1 ARG 8 HA 0.00 0.01 0.36 -0.75 4.34 3.96 1a2xB1 ARG 8 HB2 0.00 0.28 0.17 -0.04 1.90 2.31 1a2xB1 ARG 8 HB3 0.00 -0.05 0.04 -0.04 1.80 1.76 1a2xB1 ARG 8 HG2 0.00 0.32 0.20 -0.04 1.67 2.16 1a2xB1 ARG 8 HG3 0.00 -0.10 0.10 -0.04 1.67 1.63 1a2xB1 ARG 8 HD2 0.00 -0.04 0.03 -0.04 3.22 3.17 1a2xB1 ARG 8 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 1a2xB1 ALA 9 H 0.00 0.45 -0.16 -0.55 8.40 8.15 1a2xB1 ALA 9 HA 0.00 0.01 0.53 -0.75 4.34 4.13 1a2xB1 ALA 9 HB3 0.00 0.03 0.16 -0.04 1.41 1.56 1a2xB1 ILE 10 H 0.01 0.61 0.02 -0.55 8.25 8.34 1a2xB1 ILE 10 HA 0.01 -0.00 0.34 -0.75 4.18 3.78 1a2xB1 ILE 10 HB 0.01 0.06 0.19 -0.04 1.89 2.11 1a2xB1 ILE 10 HG12 0.01 -0.01 0.00 -0.04 1.49 1.45 1a2xB1 ILE 10 HG13 0.01 0.05 -0.15 -0.04 1.21 1.07 1a2xB1 ILE 10 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.71 1a2xB1 ILE 10 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 1a2xB1 THR 11 H 0.01 0.69 -0.12 -0.55 8.28 8.31 1a2xB1 THR 11 HA 0.01 0.00 0.41 -0.75 4.39 4.06 1a2xB1 THR 11 HB 0.01 0.10 0.02 -0.04 4.32 4.40 1a2xB1 THR 11 HG23 0.01 -0.02 0.03 -0.04 1.22 1.19 1a2xB1 ALA 12 H 0.01 0.35 -0.35 -0.55 8.40 7.87 1a2xB1 ALA 12 HA 0.02 0.02 0.46 -0.75 4.34 4.08 1a2xB1 ALA 12 HB3 0.01 0.05 0.19 -0.04 1.41 1.62 1a2xB1 ARG 13 H 0.03 0.72 0.10 -0.55 8.46 8.75 1a2xB1 ARG 13 HA 0.10 -0.02 0.38 -0.75 4.34 4.05 1a2xB1 ARG 13 HB2 0.03 0.00 0.12 -0.04 1.90 2.02 1a2xB1 ARG 13 HB3 0.03 0.14 0.16 -0.04 1.80 2.09 1a2xB1 ARG 13 HG2 0.04 -0.00 -0.02 -0.04 1.67 1.65 1a2xB1 ARG 13 HG3 0.06 -0.03 -0.18 -0.04 1.67 1.48 1a2xB1 ARG 13 HD2 0.11 -0.02 0.06 -0.04 3.22 3.33 1a2xB1 ARG 13 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 1a2xB1 ARG 14 H 0.03 0.51 -0.31 -0.55 8.46 8.14 1a2xB1 ARG 14 HA 0.02 -0.03 0.39 -0.75 4.34 3.96 1a2xB1 ARG 14 HB2 0.02 0.17 0.20 -0.04 1.90 2.24 1a2xB1 ARG 14 HB3 0.01 0.01 -0.02 -0.04 1.80 1.75 1a2xB1 ARG 14 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 1a2xB1 ARG 14 HG3 0.01 0.00 0.04 -0.04 1.67 1.68 1a2xB1 ARG 14 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1a2xB1 ARG 14 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1a2xB1 GLN 15 H 0.03 0.64 -0.03 -0.55 8.47 8.56 1a2xB1 GLN 15 HA 0.02 -0.03 0.46 -0.75 4.36 4.05 1a2xB1 GLN 15 HB2 0.04 0.11 0.21 -0.04 2.15 2.47 1a2xB1 GLN 15 HB3 0.03 -0.08 0.09 -0.04 2.02 2.01 1a2xB1 GLN 15 HG2 0.01 -0.11 0.09 -0.04 2.40 2.35 1a2xB1 GLN 15 HG3 0.02 0.67 0.29 -0.04 2.39 3.33 1a2xB1 GLN 15 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1a2xB1 GLN 15 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 1a2xB1 HIS 16 H 0.13 0.61 -0.22 -0.55 8.41 8.37 1a2xB1 HIS 16 HA 0.00 0.01 0.47 -0.75 4.63 4.36 1a2xB1 HIS 16 HB2 0.00 -0.02 0.07 -0.04 3.26 3.26 1a2xB1 HIS 16 HB3 0.00 0.22 0.22 -0.04 3.20 3.60 1a2xB1 HIS 16 HD2 0.00 -0.02 0.03 -0.04 6.97 6.94 1a2xB1 HIS 16 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1a2xB1 LEU 17 H -0.03 0.66 0.07 -0.55 8.37 8.52 1a2xB1 LEU 17 HA -0.31 -0.02 0.46 -0.75 4.35 3.72 1a2xB1 LEU 17 HB2 -0.04 0.16 0.20 -0.04 1.64 1.91 1a2xB1 LEU 17 HB3 -0.07 -0.06 0.06 -0.04 1.64 1.54 1a2xB1 LEU 17 HG -0.00 0.17 0.09 -0.04 1.64 1.86 1a2xB1 LEU 17 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.86 1a2xB1 LEU 17 HD23 -0.10 -0.02 0.04 -0.04 0.89 0.77 1a2xB1 LYS 18 H -0.04 0.50 -0.28 -0.55 8.42 8.05 1a2xB1 LYS 18 HA -0.04 -0.00 0.45 -0.75 4.32 3.97 1a2xB1 LYS 18 HB2 -0.01 0.14 0.06 -0.04 1.87 2.01 1a2xB1 LYS 18 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.76 1a2xB1 LYS 18 HG2 -0.02 -0.05 0.08 -0.04 1.46 1.43 1a2xB1 LYS 18 HG3 -0.00 0.10 0.09 -0.04 1.46 1.60 1a2xB1 LYS 18 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.63 1a2xB1 LYS 18 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1a2xB1 LYS 18 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1a2xB1 LYS 18 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1a2xB1 SER 19 H -0.05 0.40 -0.26 -0.55 8.46 8.00 1a2xB1 SER 19 HA -0.01 0.02 0.50 -0.75 4.49 4.24 1a2xB1 SER 19 HB2 0.02 0.03 0.16 -0.04 3.95 4.12 1a2xB1 SER 19 HB3 0.00 0.24 0.24 -0.04 3.93 4.38 1a2xB1 VAL 20 H -0.17 0.43 -0.14 -0.55 8.24 7.82 1a2xB1 VAL 20 HA -0.06 0.00 0.45 -0.75 4.13 3.77 1a2xB1 VAL 20 HB -0.14 0.15 0.20 -0.04 2.12 2.29 1a2xB1 VAL 20 HG13 -0.07 -0.03 -0.00 -0.04 0.97 0.84 1a2xB1 VAL 20 HG23 -0.44 0.11 0.07 -0.04 0.95 0.65 1a2xB1 MET 21 H -0.07 0.69 0.01 -0.55 8.47 8.55 1a2xB1 MET 21 HA -0.03 -0.03 0.38 -0.75 4.52 4.09 1a2xB1 MET 21 HB2 -0.03 0.20 0.22 -0.04 2.15 2.50 1a2xB1 MET 21 HB3 -0.02 -0.04 0.04 -0.04 2.03 1.96 1a2xB1 MET 21 HG2 -0.03 -0.06 0.06 -0.04 2.63 2.56 1a2xB1 MET 21 HG3 -0.05 0.30 0.14 -0.04 2.56 2.91 1a2xB1 MET 21 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.05 1a2xB1 LEU 22 H -0.02 0.49 -0.21 -0.55 8.37 8.08 1a2xB1 LEU 22 HA -0.01 -0.04 0.34 -0.75 4.35 3.89 1a2xB1 LEU 22 HB2 -0.01 0.21 0.15 -0.04 1.64 1.95 1a2xB1 LEU 22 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 1a2xB1 LEU 22 HG -0.01 0.05 0.11 -0.04 1.64 1.75 1a2xB1 LEU 22 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1a2xB1 LEU 22 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 1a2xB1 GLN 23 H -0.02 0.43 -0.25 -0.55 8.47 8.09 1a2xB1 GLN 23 HA -0.00 -0.01 0.52 -0.75 4.36 4.11 1a2xB1 GLN 23 HB2 -0.01 0.10 0.20 -0.04 2.15 2.40 1a2xB1 GLN 23 HB3 -0.01 0.01 0.16 -0.04 2.02 2.14 1a2xB1 GLN 23 HG2 0.00 -0.01 0.03 -0.04 2.40 2.38 1a2xB1 GLN 23 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.28 1a2xB1 GLN 23 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1a2xB1 GLN 23 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1a2xB1 ILE 24 H -0.02 0.64 0.09 -0.55 8.25 8.41 1a2xB1 ILE 24 HA -0.01 -0.04 0.34 -0.75 4.18 3.72 1a2xB1 ILE 24 HB -0.02 0.15 0.18 -0.04 1.89 2.16 1a2xB1 ILE 24 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.45 1a2xB1 ILE 24 HG13 -0.01 -0.03 0.05 -0.04 1.21 1.17 1a2xB1 ILE 24 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1a2xB1 ILE 24 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.75 1a2xB1 ALA 25 H -0.01 0.65 -0.17 -0.55 8.40 8.32 1a2xB1 ALA 25 HA -0.01 -0.02 0.37 -0.75 4.34 3.93 1a2xB1 ALA 25 HB3 -0.01 0.01 0.07 -0.04 1.41 1.45 1a2xB1 ALA 26 H -0.01 0.70 0.03 -0.55 8.40 8.58 1a2xB1 ALA 26 HA -0.00 -0.05 0.37 -0.75 4.34 3.90 1a2xB1 ALA 26 HB3 -0.00 0.00 0.19 -0.04 1.41 1.56 1a2xB1 THR 27 H -0.00 0.81 0.04 -0.55 8.28 8.58 1a2xB1 THR 27 HA -0.00 -0.06 0.38 -0.75 4.39 3.96 1a2xB1 THR 27 HB -0.00 0.12 0.14 -0.04 4.32 4.54 1a2xB1 THR 27 HG23 -0.00 -0.03 -0.09 -0.04 1.22 1.07 1a2xB1 GLU 28 H -0.00 0.70 -0.07 -0.55 8.60 8.68 1a2xB1 GLU 28 HA -0.00 -0.06 0.46 -0.75 4.29 3.93 1a2xB1 GLU 28 HB2 -0.00 0.02 0.16 -0.04 2.09 2.23 1a2xB1 GLU 28 HB3 -0.00 0.12 0.16 -0.04 1.99 2.23 1a2xB1 GLU 28 HG2 -0.00 -0.01 -0.09 -0.04 2.34 2.20 1a2xB1 GLU 28 HG3 -0.00 -0.05 0.09 -0.04 2.34 2.34 1a2xB1 LEU 29 H -0.00 0.68 -0.11 -0.55 8.37 8.39 1a2xB1 LEU 29 HA -0.00 -0.00 0.48 -0.75 4.35 4.07 1a2xB1 LEU 29 HB2 -0.00 0.17 0.17 -0.04 1.64 1.94 1a2xB1 LEU 29 HB3 -0.00 -0.08 0.05 -0.04 1.64 1.56 1a2xB1 LEU 29 HG -0.00 0.00 -0.01 -0.04 1.64 1.59 1a2xB1 LEU 29 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.73 1a2xB1 LEU 29 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 1a2xB1 GLU 30 H -0.00 0.50 -0.22 -0.55 8.60 8.33 1a2xB1 GLU 30 HA -0.00 0.08 0.65 -0.75 4.29 4.26 1a2xB1 GLU 30 HB2 -0.00 0.04 0.04 -0.04 2.09 2.13 1a2xB1 GLU 30 HB3 -0.00 -0.07 0.08 -0.04 1.99 1.96 1a2xB1 GLU 30 HG2 -0.00 0.28 0.14 -0.04 2.34 2.72 1a2xB1 GLU 30 HG3 -0.00 -0.10 -0.01 -0.04 2.34 2.18 1a2xB1 LYS 31 H -0.00 0.39 0.00 -0.55 8.42 8.26 1a2xB1 LYS 31 HA -0.00 0.05 0.40 -0.75 4.32 4.01 1a2xB1 LYS 31 HB2 -0.00 0.11 0.06 -0.04 1.87 1.99 1a2xB1 LYS 31 HB3 -0.00 -0.06 0.12 -0.04 1.79 1.82 1a2xB1 LYS 31 HG2 -0.00 -0.02 0.10 -0.04 1.46 1.50 1a2xB1 LYS 31 HG3 -0.00 0.04 0.04 -0.04 1.46 1.49 1a2xB1 LYS 31 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1a2xB1 LYS 31 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1a2xB1 LYS 31 HE2 -0.00 0.04 0.02 -0.04 2.99 3.01 1a2xB1 LYS 31 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1a2xB1 GLU 32 H -0.00 0.18 -0.72 -0.55 8.60 7.51 1a2xB1 GLU 32 HA -0.00 0.02 0.40 -0.75 4.29 3.95 1a2xB1 GLU 32 HB2 -0.00 0.24 -0.02 -0.04 2.09 2.26 1a2xB1 GLU 32 HB3 -0.00 -0.08 0.08 -0.04 1.99 1.94 1a2xB1 GLU 32 HG2 -0.00 -0.06 0.03 -0.04 2.34 2.27 1a2xB1 GLU 32 HG3 -0.00 0.23 0.07 -0.04 2.34 2.60 1a2xB1 GLU 33 H -0.00 0.39 -0.70 -0.55 8.60 7.74 1a2xB1 GLU 33 HA -0.00 0.10 0.43 -0.75 4.29 4.07 1a2xB1 GLU 33 HB2 -0.00 0.21 0.11 -0.04 2.09 2.37 1a2xB1 GLU 33 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.94 1a2xB1 GLU 33 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 1a2xB1 GLU 33 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.27