============================================================================= 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 4 0.900 -10.818 13.253 0.223 -99.200 -91.000 HIS 21 0.900 8.014 -2.658 5.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmdA14 ASP 1 HA -0.02 -0.01 0.15 -0.75 4.63 3.99 2rmdA14 ASP 1 HB3 -0.02 0.01 0.12 -0.04 2.70 2.76 2rmdA14 ASP 1 HB2 -0.01 0.00 0.08 -0.04 2.71 2.73 2rmdA14 LEU 2 H 0.01 -0.04 0.12 -0.55 8.37 7.92 2rmdA14 LEU 2 HA -0.00 0.07 0.33 -0.75 4.35 4.00 2rmdA14 LEU 2 HB3 -0.02 0.28 0.30 -0.04 1.64 2.16 2rmdA14 LEU 2 HG 0.00 -0.13 -0.28 -0.04 1.64 1.19 2rmdA14 LEU 2 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 2rmdA14 LEU 2 HD23 -0.01 0.07 -0.13 -0.04 0.89 0.78 2rmdA14 LEU 2 HB2 0.01 -0.04 0.02 -0.04 1.64 1.59 2rmdA14 THR 3 H 0.02 0.24 0.10 -0.55 8.28 8.09 2rmdA14 THR 3 HA 0.03 0.14 0.39 -0.75 4.39 4.19 2rmdA14 THR 3 HB 0.02 0.07 0.15 -0.04 4.32 4.52 2rmdA14 THR 3 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 2rmdA14 HIS 5 H 0.13 0.04 -0.33 -0.55 8.41 7.71 2rmdA14 HIS 5 HA -0.00 -0.07 0.27 -0.75 4.63 4.07 2rmdA14 HIS 5 HB3 -0.00 0.11 -0.16 -0.04 3.20 3.10 2rmdA14 HIS 5 HD2 -0.00 0.01 -0.04 -0.04 6.97 6.89 2rmdA14 HIS 5 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 2rmdA14 HIS 5 HB2 -0.00 -0.14 -0.08 -0.04 3.26 3.00 2rmdA14 LEU 6 H 0.07 0.39 -0.94 -0.55 8.37 7.34 2rmdA14 LEU 6 HA 0.01 0.04 0.46 -0.75 4.35 4.10 2rmdA14 LEU 6 HB3 0.01 -0.07 0.20 -0.04 1.64 1.74 2rmdA14 LEU 6 HG 0.04 0.14 0.11 -0.04 1.64 1.89 2rmdA14 LEU 6 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 2rmdA14 LEU 6 HD23 0.06 -0.03 -0.06 -0.04 0.89 0.81 2rmdA14 LEU 6 HB2 0.02 -0.02 0.37 -0.04 1.64 1.97 2rmdA14 LEU 7 H 0.00 0.11 0.18 -0.55 8.37 8.12 2rmdA14 LEU 7 HA -0.01 -0.05 0.36 -0.75 4.35 3.90 2rmdA14 LEU 7 HB3 -0.01 -0.06 0.18 -0.04 1.64 1.71 2rmdA14 LEU 7 HG 0.01 0.12 0.02 -0.04 1.64 1.75 2rmdA14 LEU 7 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2rmdA14 LEU 7 HD23 -0.00 -0.01 0.08 -0.04 0.89 0.93 2rmdA14 LEU 7 HB2 -0.01 0.13 -0.12 -0.04 1.64 1.60 2rmdA14 ARG 8 H -0.02 0.13 0.14 -0.55 8.46 8.15 2rmdA14 ARG 8 HA -0.02 0.03 0.40 -0.75 4.34 3.98 2rmdA14 ARG 8 HB3 -0.04 -0.01 0.15 -0.04 1.80 1.86 2rmdA14 ARG 8 HG3 -0.07 0.07 0.03 -0.04 1.67 1.65 2rmdA14 ARG 8 HD3 -0.03 -0.02 0.05 -0.04 3.22 3.18 2rmdA14 ARG 8 HB2 -0.05 0.33 0.04 -0.04 1.90 2.18 2rmdA14 ARG 8 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.55 2rmdA14 ARG 8 HD2 -0.04 0.03 0.02 -0.04 3.22 3.19 2rmdA14 GLU 9 H -0.03 0.30 0.33 -0.55 8.60 8.65 2rmdA14 GLU 9 HA -0.02 -0.01 0.39 -0.75 4.29 3.89 2rmdA14 GLU 9 HB3 -0.02 0.01 0.19 -0.04 1.99 2.12 2rmdA14 GLU 9 HG3 -0.01 -0.06 -0.10 -0.04 2.34 2.12 2rmdA14 GLU 9 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.11 2rmdA14 GLU 9 HG2 -0.02 0.16 0.11 -0.04 2.34 2.55 2rmdA14 VAL 10 H -0.02 1.05 -0.46 -0.55 8.24 8.27 2rmdA14 VAL 10 HA -0.02 0.11 0.54 -0.75 4.13 4.01 2rmdA14 VAL 10 HB -0.01 -0.20 0.06 -0.04 2.12 1.93 2rmdA14 VAL 10 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.88 2rmdA14 VAL 10 HG23 -0.01 0.09 -0.04 -0.04 0.95 0.95 2rmdA14 LEU 11 H -0.01 -0.05 -0.33 -0.55 8.37 7.43 2rmdA14 LEU 11 HA -0.01 0.03 0.27 -0.75 4.35 3.89 2rmdA14 LEU 11 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.64 2rmdA14 LEU 11 HG -0.01 -0.14 0.07 -0.04 1.64 1.52 2rmdA14 LEU 11 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 2rmdA14 LEU 11 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 2rmdA14 LEU 11 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 2rmdA14 GLU 12 H -0.01 0.73 -0.64 -0.55 8.60 8.13 2rmdA14 GLU 12 HA -0.01 0.10 0.44 -0.75 4.29 4.06 2rmdA14 GLU 12 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 2rmdA14 GLU 12 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.20 2rmdA14 GLU 12 HB2 -0.01 0.23 -0.05 -0.04 2.09 2.21 2rmdA14 GLU 12 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 2rmdA14 ALA 14 H -0.01 1.00 0.14 -0.55 8.40 8.98 2rmdA14 ALA 14 HA -0.02 -0.14 0.29 -0.75 4.34 3.72 2rmdA14 ALA 14 HB3 -0.01 0.02 -0.11 -0.04 1.41 1.27 2rmdA14 ARG 15 H -0.01 0.81 0.18 -0.55 8.46 8.90 2rmdA14 ARG 15 HA -0.01 0.04 0.52 -0.75 4.34 4.13 2rmdA14 ARG 15 HB3 -0.01 -0.07 0.13 -0.04 1.80 1.81 2rmdA14 ARG 15 HG3 -0.01 -0.11 0.14 -0.04 1.67 1.65 2rmdA14 ARG 15 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 2rmdA14 ARG 15 HB2 -0.01 0.06 0.26 -0.04 1.90 2.17 2rmdA14 ARG 15 HG2 -0.01 0.24 0.21 -0.04 1.67 2.07 2rmdA14 ARG 15 HD2 -0.00 -0.06 0.03 -0.04 3.22 3.14 2rmdA14 ALA 16 H -0.01 0.27 -0.09 -0.55 8.40 8.02 2rmdA14 ALA 16 HA -0.00 0.19 0.63 -0.75 4.34 4.40 2rmdA14 ALA 16 HB3 -0.01 0.01 0.01 -0.04 1.41 1.39 2rmdA14 GLU 17 H -0.01 0.08 -0.58 -0.55 8.60 7.55 2rmdA14 GLU 17 HA -0.01 0.19 0.78 -0.75 4.29 4.50 2rmdA14 GLU 17 HB3 -0.03 -0.12 0.17 -0.04 1.99 1.96 2rmdA14 GLU 17 HG3 -0.02 0.01 -0.14 -0.04 2.34 2.15 2rmdA14 GLU 17 HB2 -0.02 0.06 0.08 -0.04 2.09 2.16 2rmdA14 GLU 17 HG2 -0.03 0.04 -0.03 -0.04 2.34 2.28 2rmdA14 GLN 18 H -0.01 0.24 -0.48 -0.55 8.47 7.67 2rmdA14 GLN 18 HA -0.00 0.00 0.43 -0.75 4.36 4.03 2rmdA14 GLN 18 HB3 -0.00 -0.01 0.15 -0.04 2.02 2.11 2rmdA14 GLN 18 HG3 -0.00 0.00 0.02 -0.04 2.39 2.37 2rmdA14 GLN 18 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 2rmdA14 GLN 18 HE22 0.00 -0.03 0.02 -0.04 7.69 7.63 2rmdA14 GLN 18 HB2 -0.00 0.21 0.27 -0.04 2.15 2.58 2rmdA14 GLN 18 HG2 0.00 -0.08 0.08 -0.04 2.40 2.36 2rmdA14 ALA 20 H 0.01 0.29 0.06 -0.55 8.40 8.21 2rmdA14 ALA 20 HA 0.06 -0.04 0.24 -0.75 4.34 3.85 2rmdA14 ALA 20 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 2rmdA14 GLN 21 H -0.01 0.43 0.29 -0.55 8.47 8.63 2rmdA14 GLN 21 HA -0.02 0.04 0.40 -0.75 4.36 4.02 2rmdA14 GLN 21 HB3 0.00 -0.01 0.07 -0.04 2.02 2.05 2rmdA14 GLN 21 HG3 -0.02 -0.04 0.08 -0.04 2.39 2.37 2rmdA14 GLN 21 HE21 -0.04 0.03 0.06 -0.04 6.97 6.99 2rmdA14 GLN 21 HE22 -0.06 0.01 0.05 -0.04 7.69 7.65 2rmdA14 GLN 21 HB2 -0.02 0.18 0.23 -0.04 2.15 2.50 2rmdA14 GLN 21 HG2 -0.02 0.02 0.03 -0.04 2.40 2.39 2rmdA14 GLU 22 H 0.02 0.16 -0.20 -0.55 8.60 8.04 2rmdA14 GLU 22 HA 0.03 0.06 0.35 -0.75 4.29 3.97 2rmdA14 GLU 22 HB2 0.02 0.02 0.03 -0.04 2.09 2.11 2rmdA14 GLU 22 HB3 0.02 0.01 0.02 -0.04 1.99 1.99 2rmdA14 GLU 22 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 2rmdA14 GLU 22 HG3 0.01 0.04 -0.04 -0.04 2.34 2.32 2rmdA14 ALA 23 H 0.04 0.11 -0.10 -0.55 8.40 7.90 2rmdA14 ALA 23 HA 0.02 0.01 0.32 -0.75 4.34 3.93 2rmdA14 ALA 23 HB3 0.02 0.00 0.06 -0.04 1.41 1.46 2rmdA14 HIS 24 H 0.14 0.48 -0.77 -0.55 8.41 7.71 2rmdA14 HIS 24 HA 0.00 0.02 0.44 -0.75 4.63 4.33 2rmdA14 HIS 24 HB3 0.00 -0.05 0.20 -0.04 3.20 3.30 2rmdA14 HIS 24 HD2 0.00 -0.00 -0.06 -0.04 6.97 6.86 2rmdA14 HIS 24 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 2rmdA14 HIS 24 HB2 0.00 0.06 0.04 -0.04 3.26 3.32 2rmdA14 LYS 25 H 0.12 0.64 0.27 -0.55 8.42 8.90 2rmdA14 LYS 25 HA 0.05 0.01 0.42 -0.75 4.32 4.05 2rmdA14 LYS 25 HB2 0.03 -0.03 0.09 -0.04 1.87 1.92 2rmdA14 LYS 25 HB3 0.05 -0.01 0.15 -0.04 1.79 1.94 2rmdA14 LYS 25 HG2 0.03 0.22 0.16 -0.04 1.46 1.83 2rmdA14 LYS 25 HG3 0.02 -0.05 -0.07 -0.04 1.46 1.32 2rmdA14 LYS 25 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 2rmdA14 LYS 25 HD3 0.04 0.11 -0.28 -0.04 1.68 1.51 2rmdA14 LYS 25 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2rmdA14 LYS 25 HE3 0.02 -0.09 -0.05 -0.04 2.99 2.82 2rmdA14 ASN 26 H 0.03 0.79 -0.38 -0.55 8.53 8.43 2rmdA14 ASN 26 HA 0.01 -0.04 0.34 -0.75 4.76 4.32 2rmdA14 ASN 26 HB3 -0.00 0.02 -0.08 -0.04 2.79 2.69 2rmdA14 ASN 26 HD21 0.02 0.16 -0.07 -0.04 7.03 7.09 2rmdA14 ASN 26 HD22 0.01 -0.04 -0.07 -0.04 7.74 7.60 2rmdA14 ASN 26 HB2 0.01 0.06 0.04 -0.04 2.88 2.95 2rmdA14 ARG 27 H -0.02 0.78 -0.37 -0.55 8.46 8.29 2rmdA14 ARG 27 HA -0.03 0.03 0.50 -0.75 4.34 4.08 2rmdA14 ARG 27 HB3 -0.07 -0.10 0.15 -0.04 1.80 1.73 2rmdA14 ARG 27 HG3 -0.15 0.04 0.36 -0.04 1.67 1.88 2rmdA14 ARG 27 HD3 -0.07 -0.05 0.05 -0.04 3.22 3.10 2rmdA14 ARG 27 HB2 -0.10 0.05 0.11 -0.04 1.90 1.92 2rmdA14 ARG 27 HG2 -0.06 -0.01 0.15 -0.04 1.67 1.72 2rmdA14 ARG 27 HD2 -0.14 -0.06 0.04 -0.04 3.22 3.02 2rmdA14 LYS 28 H -0.00 0.57 -0.33 -0.55 8.42 8.10 2rmdA14 LYS 28 HA -0.01 0.10 0.72 -0.75 4.32 4.38 2rmdA14 LYS 28 HB3 0.01 0.04 0.19 -0.04 1.79 1.99 2rmdA14 LYS 28 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.34 2rmdA14 LYS 28 HD3 0.01 0.20 -0.13 -0.04 1.68 1.71 2rmdA14 LYS 28 HE3 0.01 -0.05 -0.09 -0.04 2.99 2.82 2rmdA14 LYS 28 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 2rmdA14 LYS 28 HG2 0.00 -0.03 -0.15 -0.04 1.46 1.24 2rmdA14 LYS 28 HD2 0.02 -0.11 0.01 -0.04 1.69 1.56 2rmdA14 LYS 28 HE2 0.01 -0.05 -0.09 -0.04 2.99 2.83 2rmdA14 LEU 29 H -0.00 0.28 -0.21 -0.55 8.37 7.90 2rmdA14 LEU 29 HA 0.00 0.12 0.46 -0.75 4.35 4.18 2rmdA14 LEU 29 HB3 0.00 0.01 0.06 -0.04 1.64 1.68 2rmdA14 LEU 29 HG -0.00 0.36 0.20 -0.04 1.64 2.16 2rmdA14 LEU 29 HD13 -0.00 -0.02 0.06 -0.04 0.93 0.93 2rmdA14 LEU 29 HD23 0.00 -0.03 0.04 -0.04 0.89 0.86 2rmdA14 LEU 29 HB2 0.00 -0.04 0.08 -0.04 1.64 1.64 2rmdA14 GLU 31 H -0.01 0.26 -0.32 -0.55 8.60 7.98 2rmdA14 GLU 31 HA -0.01 -0.06 0.11 -0.75 4.29 3.58 2rmdA14 GLU 31 HB3 -0.01 0.05 0.14 -0.04 1.99 2.13 2rmdA14 GLU 31 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 2rmdA14 GLU 31 HB2 -0.01 -0.09 0.09 -0.04 2.09 2.05 2rmdA14 GLU 31 HG2 -0.01 0.03 0.06 -0.04 2.34 2.38 2rmdA14 ILE 33 H -0.00 0.26 0.25 -0.55 8.25 8.20 2rmdA14 ILE 33 HA -0.00 -0.05 0.16 -0.75 4.18 3.54 2rmdA14 ILE 33 HB -0.00 -0.06 0.02 -0.04 1.89 1.81 2rmdA14 ILE 33 HG13 -0.00 0.05 -0.33 -0.04 1.21 0.88 2rmdA14 ILE 33 HG23 -0.00 0.00 0.07 -0.04 0.93 0.96 2rmdA14 ILE 33 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 2rmdA14 ILE 33 HG12 -0.00 -0.01 -0.10 -0.04 1.49 1.34