============================================================================= 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 -10.884 14.556 0.107 -99.200 -91.000 HIS 21 0.900 8.734 -3.291 6.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmdA16 ASP 1 HA -0.02 -0.01 0.15 -0.75 4.63 4.00 2rmdA16 ASP 1 HB3 -0.02 0.01 0.12 -0.04 2.70 2.76 2rmdA16 ASP 1 HB2 -0.01 0.00 0.08 -0.04 2.71 2.73 2rmdA16 LEU 2 H 0.01 -0.03 0.12 -0.55 8.37 7.92 2rmdA16 LEU 2 HA -0.00 0.07 0.32 -0.75 4.35 3.99 2rmdA16 LEU 2 HB3 -0.02 0.27 0.33 -0.04 1.64 2.17 2rmdA16 LEU 2 HG 0.00 -0.14 -0.30 -0.04 1.64 1.17 2rmdA16 LEU 2 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 2rmdA16 LEU 2 HD23 -0.01 0.06 -0.15 -0.04 0.89 0.75 2rmdA16 LEU 2 HB2 0.01 -0.04 0.02 -0.04 1.64 1.59 2rmdA16 THR 3 H 0.02 0.24 0.10 -0.55 8.28 8.09 2rmdA16 THR 3 HA 0.03 0.14 0.39 -0.75 4.39 4.19 2rmdA16 THR 3 HB 0.02 0.07 0.15 -0.04 4.32 4.52 2rmdA16 THR 3 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 2rmdA16 HIS 5 H 0.13 0.03 -0.33 -0.55 8.41 7.71 2rmdA16 HIS 5 HA -0.00 -0.07 0.27 -0.75 4.63 4.07 2rmdA16 HIS 5 HB3 -0.00 0.11 -0.16 -0.04 3.20 3.10 2rmdA16 HIS 5 HD2 -0.00 0.01 -0.04 -0.04 6.97 6.89 2rmdA16 HIS 5 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.69 2rmdA16 HIS 5 HB2 -0.00 -0.14 -0.08 -0.04 3.26 3.00 2rmdA16 LEU 6 H 0.07 0.38 -0.93 -0.55 8.37 7.34 2rmdA16 LEU 6 HA 0.01 0.03 0.45 -0.75 4.35 4.10 2rmdA16 LEU 6 HB3 0.01 -0.07 0.20 -0.04 1.64 1.74 2rmdA16 LEU 6 HG 0.04 0.14 0.12 -0.04 1.64 1.89 2rmdA16 LEU 6 HD13 0.02 -0.03 0.02 -0.04 0.93 0.89 2rmdA16 LEU 6 HD23 0.06 -0.03 -0.06 -0.04 0.89 0.82 2rmdA16 LEU 6 HB2 0.02 -0.02 0.37 -0.04 1.64 1.97 2rmdA16 LEU 7 H 0.00 0.11 0.18 -0.55 8.37 8.12 2rmdA16 LEU 7 HA -0.01 -0.05 0.36 -0.75 4.35 3.90 2rmdA16 LEU 7 HB3 -0.01 -0.06 0.18 -0.04 1.64 1.71 2rmdA16 LEU 7 HG 0.01 0.12 0.02 -0.04 1.64 1.75 2rmdA16 LEU 7 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2rmdA16 LEU 7 HD23 0.00 -0.01 0.09 -0.04 0.89 0.93 2rmdA16 LEU 7 HB2 -0.01 0.13 -0.12 -0.04 1.64 1.60 2rmdA16 ARG 8 H -0.02 0.12 0.14 -0.55 8.46 8.15 2rmdA16 ARG 8 HA -0.02 0.02 0.39 -0.75 4.34 3.98 2rmdA16 ARG 8 HB3 -0.04 -0.00 0.15 -0.04 1.80 1.86 2rmdA16 ARG 8 HG3 -0.07 0.07 0.03 -0.04 1.67 1.65 2rmdA16 ARG 8 HD3 -0.03 -0.01 0.04 -0.04 3.22 3.18 2rmdA16 ARG 8 HB2 -0.05 0.32 0.04 -0.04 1.90 2.17 2rmdA16 ARG 8 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.55 2rmdA16 ARG 8 HD2 -0.03 0.03 0.02 -0.04 3.22 3.19 2rmdA16 GLU 9 H -0.03 0.29 0.33 -0.55 8.60 8.65 2rmdA16 GLU 9 HA -0.02 -0.01 0.38 -0.75 4.29 3.89 2rmdA16 GLU 9 HB3 -0.02 0.00 0.18 -0.04 1.99 2.10 2rmdA16 GLU 9 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.22 2rmdA16 GLU 9 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.09 2rmdA16 GLU 9 HG2 -0.01 0.02 0.05 -0.04 2.34 2.35 2rmdA16 VAL 10 H -0.01 1.06 -0.46 -0.55 8.24 8.28 2rmdA16 VAL 10 HA -0.01 0.11 0.55 -0.75 4.13 4.02 2rmdA16 VAL 10 HB -0.01 -0.19 0.06 -0.04 2.12 1.93 2rmdA16 VAL 10 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 2rmdA16 VAL 10 HG23 -0.01 0.07 -0.04 -0.04 0.95 0.93 2rmdA16 LEU 11 H -0.01 -0.04 -0.33 -0.55 8.37 7.45 2rmdA16 LEU 11 HA -0.01 0.03 0.27 -0.75 4.35 3.88 2rmdA16 LEU 11 HB3 -0.01 0.06 0.00 -0.04 1.64 1.65 2rmdA16 LEU 11 HG -0.01 -0.11 0.07 -0.04 1.64 1.55 2rmdA16 LEU 11 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 2rmdA16 LEU 11 HD23 -0.00 0.02 0.03 -0.04 0.89 0.90 2rmdA16 LEU 11 HB2 -0.01 0.01 0.06 -0.04 1.64 1.65 2rmdA16 GLU 12 H -0.01 0.53 -0.88 -0.55 8.60 7.69 2rmdA16 GLU 12 HA -0.01 0.11 0.54 -0.75 4.29 4.17 2rmdA16 GLU 12 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 2rmdA16 GLU 12 HG3 -0.01 -0.02 -0.10 -0.04 2.34 2.17 2rmdA16 GLU 12 HB2 -0.01 0.20 -0.04 -0.04 2.09 2.19 2rmdA16 GLU 12 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 2rmdA16 ALA 14 H -0.01 0.86 0.12 -0.55 8.40 8.82 2rmdA16 ALA 14 HA -0.01 -0.12 0.33 -0.75 4.34 3.79 2rmdA16 ALA 14 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.30 2rmdA16 ARG 15 H -0.01 0.49 -1.08 -0.55 8.46 7.31 2rmdA16 ARG 15 HA -0.00 0.03 0.51 -0.75 4.34 4.12 2rmdA16 ARG 15 HB3 -0.00 -0.06 0.13 -0.04 1.80 1.83 2rmdA16 ARG 15 HG3 -0.01 -0.07 0.11 -0.04 1.67 1.66 2rmdA16 ARG 15 HD3 -0.00 0.00 0.02 -0.04 3.22 3.19 2rmdA16 ARG 15 HB2 -0.01 0.12 0.21 -0.04 1.90 2.17 2rmdA16 ARG 15 HG2 -0.01 0.24 0.15 -0.04 1.67 2.02 2rmdA16 ARG 15 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.13 2rmdA16 ALA 16 H -0.01 0.37 -0.02 -0.55 8.40 8.19 2rmdA16 ALA 16 HA -0.01 0.18 0.67 -0.75 4.34 4.43 2rmdA16 ALA 16 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.37 2rmdA16 GLU 17 H -0.01 0.10 -0.44 -0.55 8.60 7.70 2rmdA16 GLU 17 HA -0.02 0.19 0.79 -0.75 4.29 4.50 2rmdA16 GLU 17 HB3 -0.03 -0.12 0.16 -0.04 1.99 1.95 2rmdA16 GLU 17 HG3 -0.02 -0.00 -0.17 -0.04 2.34 2.10 2rmdA16 GLU 17 HB2 -0.02 0.06 0.09 -0.04 2.09 2.17 2rmdA16 GLU 17 HG2 -0.03 0.04 -0.06 -0.04 2.34 2.25 2rmdA16 GLN 18 H -0.01 0.24 -0.37 -0.55 8.47 7.78 2rmdA16 GLN 18 HA -0.00 -0.00 0.41 -0.75 4.36 4.02 2rmdA16 GLN 18 HB3 -0.00 0.00 0.14 -0.04 2.02 2.12 2rmdA16 GLN 18 HG3 -0.00 -0.04 0.03 -0.04 2.39 2.34 2rmdA16 GLN 18 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 2rmdA16 GLN 18 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.57 2rmdA16 GLN 18 HB2 -0.00 0.17 0.26 -0.04 2.15 2.53 2rmdA16 GLN 18 HG2 0.00 -0.05 0.06 -0.04 2.40 2.37 2rmdA16 ALA 20 H 0.00 0.30 0.08 -0.55 8.40 8.24 2rmdA16 ALA 20 HA 0.05 -0.05 0.24 -0.75 4.34 3.83 2rmdA16 ALA 20 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2rmdA16 GLN 21 H -0.01 0.46 0.29 -0.55 8.47 8.67 2rmdA16 GLN 21 HA -0.00 0.05 0.39 -0.75 4.36 4.04 2rmdA16 GLN 21 HB3 0.01 -0.02 0.08 -0.04 2.02 2.04 2rmdA16 GLN 21 HG3 0.00 -0.04 0.06 -0.04 2.39 2.38 2rmdA16 GLN 21 HE21 -0.03 0.03 0.04 -0.04 6.97 6.97 2rmdA16 GLN 21 HE22 -0.05 0.00 0.05 -0.04 7.69 7.65 2rmdA16 GLN 21 HB2 -0.01 0.20 0.22 -0.04 2.15 2.51 2rmdA16 GLN 21 HG2 -0.01 0.02 0.02 -0.04 2.40 2.39 2rmdA16 GLU 22 H 0.03 0.16 -0.19 -0.55 8.60 8.06 2rmdA16 GLU 22 HA 0.03 0.06 0.31 -0.75 4.29 3.94 2rmdA16 GLU 22 HB2 0.02 -0.00 0.01 -0.04 2.09 2.08 2rmdA16 GLU 22 HB3 0.02 0.07 -0.04 -0.04 1.99 2.00 2rmdA16 GLU 22 HG2 0.01 0.01 -0.00 -0.04 2.34 2.32 2rmdA16 GLU 22 HG3 0.01 0.06 -0.02 -0.04 2.34 2.35 2rmdA16 ALA 23 H 0.04 0.13 -0.10 -0.55 8.40 7.92 2rmdA16 ALA 23 HA 0.01 0.02 0.31 -0.75 4.34 3.92 2rmdA16 ALA 23 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 2rmdA16 HIS 24 H 0.14 0.36 -0.92 -0.55 8.41 7.44 2rmdA16 HIS 24 HA 0.00 0.05 0.62 -0.75 4.63 4.54 2rmdA16 HIS 24 HB3 0.00 -0.04 0.11 -0.04 3.20 3.23 2rmdA16 HIS 24 HD2 0.00 -0.01 -0.02 -0.04 6.97 6.89 2rmdA16 HIS 24 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2rmdA16 HIS 24 HB2 0.00 0.06 0.08 -0.04 3.26 3.35 2rmdA16 LYS 25 H 0.10 0.92 0.38 -0.55 8.42 9.26 2rmdA16 LYS 25 HA 0.05 0.03 0.54 -0.75 4.32 4.19 2rmdA16 LYS 25 HB2 0.03 -0.04 0.15 -0.04 1.87 1.97 2rmdA16 LYS 25 HB3 0.04 -0.03 0.10 -0.04 1.79 1.86 2rmdA16 LYS 25 HG2 0.02 -0.07 -0.07 -0.04 1.46 1.30 2rmdA16 LYS 25 HG3 0.04 0.16 -0.06 -0.04 1.46 1.56 2rmdA16 LYS 25 HD2 0.02 0.30 -0.37 -0.04 1.69 1.60 2rmdA16 LYS 25 HD3 0.02 -0.06 -0.26 -0.04 1.68 1.34 2rmdA16 LYS 25 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.85 2rmdA16 LYS 25 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 2rmdA16 ASN 26 H 0.02 0.37 -0.74 -0.55 8.53 7.63 2rmdA16 ASN 26 HA 0.01 0.07 0.66 -0.75 4.76 4.74 2rmdA16 ASN 26 HB3 -0.00 0.01 -0.10 -0.04 2.79 2.66 2rmdA16 ASN 26 HD21 0.02 0.14 -0.35 -0.04 7.03 6.79 2rmdA16 ASN 26 HD22 0.01 -0.03 -0.13 -0.04 7.74 7.55 2rmdA16 ASN 26 HB2 0.01 0.04 -0.08 -0.04 2.88 2.80 2rmdA16 ARG 27 H -0.02 0.43 -0.20 -0.55 8.46 8.11 2rmdA16 ARG 27 HA -0.03 0.09 0.50 -0.75 4.34 4.14 2rmdA16 ARG 27 HB3 -0.07 -0.06 0.14 -0.04 1.80 1.78 2rmdA16 ARG 27 HG3 -0.15 0.08 0.37 -0.04 1.67 1.92 2rmdA16 ARG 27 HD3 -0.08 -0.05 0.07 -0.04 3.22 3.12 2rmdA16 ARG 27 HB2 -0.08 0.07 0.12 -0.04 1.90 1.96 2rmdA16 ARG 27 HG2 -0.06 -0.02 0.15 -0.04 1.67 1.70 2rmdA16 ARG 27 HD2 -0.17 -0.05 0.06 -0.04 3.22 3.02 2rmdA16 LYS 28 H -0.01 0.08 -0.46 -0.55 8.42 7.48 2rmdA16 LYS 28 HA -0.01 0.18 0.83 -0.75 4.32 4.56 2rmdA16 LYS 28 HB3 0.00 0.02 0.00 -0.04 1.79 1.77 2rmdA16 LYS 28 HG3 0.01 0.12 0.04 -0.04 1.46 1.59 2rmdA16 LYS 28 HD3 0.01 -0.02 -0.16 -0.04 1.68 1.46 2rmdA16 LYS 28 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 2rmdA16 LYS 28 HB2 0.00 -0.01 0.03 -0.04 1.87 1.85 2rmdA16 LYS 28 HG2 0.02 -0.03 0.07 -0.04 1.46 1.48 2rmdA16 LYS 28 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 2rmdA16 LYS 28 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 2rmdA16 LEU 29 H 0.00 0.21 -0.22 -0.55 8.37 7.81 2rmdA16 LEU 29 HA 0.00 0.09 0.29 -0.75 4.35 3.98 2rmdA16 LEU 29 HB3 0.01 0.33 0.25 -0.04 1.64 2.18 2rmdA16 LEU 29 HG 0.00 0.19 0.17 -0.04 1.64 1.96 2rmdA16 LEU 29 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 2rmdA16 LEU 29 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 2rmdA16 LEU 29 HB2 0.00 -0.04 0.12 -0.04 1.64 1.67 2rmdA16 GLU 31 H -0.01 0.31 -0.38 -0.55 8.60 7.98 2rmdA16 GLU 31 HA -0.01 -0.08 0.08 -0.75 4.29 3.54 2rmdA16 GLU 31 HB3 -0.01 -0.08 0.11 -0.04 1.99 1.98 2rmdA16 GLU 31 HG3 -0.01 0.33 0.17 -0.04 2.34 2.79 2rmdA16 GLU 31 HB2 -0.01 0.06 0.18 -0.04 2.09 2.28 2rmdA16 GLU 31 HG2 -0.01 -0.07 0.06 -0.04 2.34 2.28 2rmdA16 ILE 33 H -0.00 0.24 0.04 -0.55 8.25 7.97 2rmdA16 ILE 33 HA -0.00 -0.04 0.17 -0.75 4.18 3.56 2rmdA16 ILE 33 HB -0.00 -0.04 0.04 -0.04 1.89 1.84 2rmdA16 ILE 33 HG13 -0.00 -0.05 0.02 -0.04 1.21 1.13 2rmdA16 ILE 33 HG23 -0.00 -0.01 0.07 -0.04 0.93 0.95 2rmdA16 ILE 33 HD13 -0.00 -0.04 0.23 -0.04 0.88 1.03 2rmdA16 ILE 33 HG12 -0.00 -0.01 -0.04 -0.04 1.49 1.40