============================================================================= 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 -10.791 14.008 0.076 -99.200 -91.000 HIS 21 0.900 8.837 -2.945 6.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmdA15 ASP 1 HA -0.02 -0.02 0.15 -0.75 4.63 3.98 2rmdA15 ASP 1 HB3 -0.03 0.01 0.12 -0.04 2.70 2.76 2rmdA15 ASP 1 HB2 -0.02 0.00 0.08 -0.04 2.71 2.73 2rmdA15 LEU 2 H 0.01 -0.06 0.13 -0.55 8.37 7.90 2rmdA15 LEU 2 HA -0.00 0.10 0.39 -0.75 4.35 4.08 2rmdA15 LEU 2 HB3 -0.02 0.29 0.05 -0.04 1.64 1.92 2rmdA15 LEU 2 HG -0.00 0.04 -0.11 -0.04 1.64 1.53 2rmdA15 LEU 2 HD13 -0.00 -0.01 -0.22 -0.04 0.93 0.65 2rmdA15 LEU 2 HD23 0.01 -0.04 -0.20 -0.04 0.89 0.62 2rmdA15 LEU 2 HB2 0.01 -0.02 0.04 -0.04 1.64 1.62 2rmdA15 THR 3 H 0.02 0.21 0.12 -0.55 8.28 8.08 2rmdA15 THR 3 HA 0.03 0.14 0.38 -0.75 4.39 4.19 2rmdA15 THR 3 HB 0.02 0.07 0.17 -0.04 4.32 4.53 2rmdA15 THR 3 HG23 0.01 0.01 0.09 -0.04 1.22 1.30 2rmdA15 HIS 5 H 0.13 0.04 -0.35 -0.55 8.41 7.69 2rmdA15 HIS 5 HA -0.00 -0.08 0.27 -0.75 4.63 4.06 2rmdA15 HIS 5 HB3 -0.00 0.10 -0.17 -0.04 3.20 3.09 2rmdA15 HIS 5 HD2 -0.00 0.01 -0.05 -0.04 6.97 6.88 2rmdA15 HIS 5 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 2rmdA15 HIS 5 HB2 -0.00 -0.14 -0.12 -0.04 3.26 2.96 2rmdA15 LEU 6 H 0.07 0.39 -0.89 -0.55 8.37 7.39 2rmdA15 LEU 6 HA 0.02 0.04 0.46 -0.75 4.35 4.10 2rmdA15 LEU 6 HB3 0.01 -0.07 0.20 -0.04 1.64 1.74 2rmdA15 LEU 6 HG 0.04 0.14 0.10 -0.04 1.64 1.88 2rmdA15 LEU 6 HD13 0.02 -0.03 0.02 -0.04 0.93 0.89 2rmdA15 LEU 6 HD23 0.06 -0.05 -0.07 -0.04 0.89 0.79 2rmdA15 LEU 6 HB2 0.02 -0.02 0.37 -0.04 1.64 1.96 2rmdA15 LEU 7 H 0.00 0.11 0.18 -0.55 8.37 8.12 2rmdA15 LEU 7 HA -0.01 -0.04 0.36 -0.75 4.35 3.90 2rmdA15 LEU 7 HB3 -0.01 -0.06 0.18 -0.04 1.64 1.71 2rmdA15 LEU 7 HG 0.01 0.12 0.02 -0.04 1.64 1.75 2rmdA15 LEU 7 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2rmdA15 LEU 7 HD23 0.00 -0.01 0.08 -0.04 0.89 0.93 2rmdA15 LEU 7 HB2 -0.01 0.13 -0.12 -0.04 1.64 1.60 2rmdA15 ARG 8 H -0.02 0.13 0.14 -0.55 8.46 8.15 2rmdA15 ARG 8 HA -0.02 0.03 0.40 -0.75 4.34 3.98 2rmdA15 ARG 8 HB3 -0.04 -0.01 0.15 -0.04 1.80 1.87 2rmdA15 ARG 8 HG3 -0.07 0.07 0.03 -0.04 1.67 1.66 2rmdA15 ARG 8 HD3 -0.03 -0.04 0.06 -0.04 3.22 3.17 2rmdA15 ARG 8 HB2 -0.05 0.33 0.04 -0.04 1.90 2.18 2rmdA15 ARG 8 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.55 2rmdA15 ARG 8 HD2 -0.04 0.03 0.02 -0.04 3.22 3.19 2rmdA15 GLU 9 H -0.03 0.30 0.33 -0.55 8.60 8.65 2rmdA15 GLU 9 HA -0.02 -0.01 0.38 -0.75 4.29 3.89 2rmdA15 GLU 9 HB3 -0.02 0.01 0.18 -0.04 1.99 2.12 2rmdA15 GLU 9 HG3 -0.01 -0.06 -0.10 -0.04 2.34 2.12 2rmdA15 GLU 9 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.11 2rmdA15 GLU 9 HG2 -0.02 0.17 0.11 -0.04 2.34 2.56 2rmdA15 VAL 10 H -0.01 1.05 -0.45 -0.55 8.24 8.27 2rmdA15 VAL 10 HA -0.01 0.11 0.54 -0.75 4.13 4.02 2rmdA15 VAL 10 HB -0.01 -0.20 0.06 -0.04 2.12 1.93 2rmdA15 VAL 10 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.87 2rmdA15 VAL 10 HG23 -0.01 0.09 -0.03 -0.04 0.95 0.96 2rmdA15 LEU 11 H -0.01 -0.05 -0.34 -0.55 8.37 7.43 2rmdA15 LEU 11 HA -0.01 0.03 0.28 -0.75 4.35 3.90 2rmdA15 LEU 11 HB3 -0.01 0.06 -0.00 -0.04 1.64 1.65 2rmdA15 LEU 11 HG -0.01 -0.12 0.07 -0.04 1.64 1.55 2rmdA15 LEU 11 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 2rmdA15 LEU 11 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 2rmdA15 LEU 11 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 2rmdA15 GLU 12 H -0.01 0.76 -0.63 -0.55 8.60 8.17 2rmdA15 GLU 12 HA -0.01 0.10 0.45 -0.75 4.29 4.07 2rmdA15 GLU 12 HB3 -0.01 -0.01 0.06 -0.04 1.99 1.98 2rmdA15 GLU 12 HG3 -0.01 -0.03 -0.08 -0.04 2.34 2.17 2rmdA15 GLU 12 HB2 -0.01 0.22 -0.06 -0.04 2.09 2.20 2rmdA15 GLU 12 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.29 2rmdA15 ALA 14 H -0.01 0.88 0.11 -0.55 8.40 8.83 2rmdA15 ALA 14 HA -0.01 -0.13 0.33 -0.75 4.34 3.77 2rmdA15 ALA 14 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.33 2rmdA15 ARG 15 H -0.01 0.54 -0.98 -0.55 8.46 7.46 2rmdA15 ARG 15 HA -0.01 0.02 0.50 -0.75 4.34 4.10 2rmdA15 ARG 15 HB3 -0.01 -0.07 0.14 -0.04 1.80 1.83 2rmdA15 ARG 15 HG3 -0.01 -0.08 0.10 -0.04 1.67 1.64 2rmdA15 ARG 15 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 2rmdA15 ARG 15 HB2 -0.01 0.13 0.21 -0.04 1.90 2.19 2rmdA15 ARG 15 HG2 -0.01 0.28 0.17 -0.04 1.67 2.06 2rmdA15 ARG 15 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.13 2rmdA15 ALA 16 H -0.01 0.28 -0.13 -0.55 8.40 7.99 2rmdA15 ALA 16 HA -0.01 0.21 0.76 -0.75 4.34 4.54 2rmdA15 ALA 16 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 2rmdA15 GLU 17 H -0.01 0.10 -0.37 -0.55 8.60 7.77 2rmdA15 GLU 17 HA -0.02 0.21 0.83 -0.75 4.29 4.56 2rmdA15 GLU 17 HB3 -0.03 -0.13 0.19 -0.04 1.99 1.97 2rmdA15 GLU 17 HG3 -0.02 0.00 -0.17 -0.04 2.34 2.10 2rmdA15 GLU 17 HB2 -0.02 0.06 0.10 -0.04 2.09 2.18 2rmdA15 GLU 17 HG2 -0.03 0.05 -0.05 -0.04 2.34 2.26 2rmdA15 GLN 18 H -0.01 0.23 -0.37 -0.55 8.47 7.78 2rmdA15 GLN 18 HA -0.00 0.01 0.43 -0.75 4.36 4.04 2rmdA15 GLN 18 HB3 -0.00 0.00 0.12 -0.04 2.02 2.10 2rmdA15 GLN 18 HG3 -0.00 -0.00 -0.00 -0.04 2.39 2.34 2rmdA15 GLN 18 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.94 2rmdA15 GLN 18 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 2rmdA15 GLN 18 HB2 -0.00 0.19 0.22 -0.04 2.15 2.51 2rmdA15 GLN 18 HG2 0.00 -0.07 0.07 -0.04 2.40 2.36 2rmdA15 ALA 20 H 0.00 0.29 0.07 -0.55 8.40 8.22 2rmdA15 ALA 20 HA 0.05 -0.04 0.24 -0.75 4.34 3.83 2rmdA15 ALA 20 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2rmdA15 GLN 21 H -0.01 0.48 0.31 -0.55 8.47 8.71 2rmdA15 GLN 21 HA -0.00 0.05 0.40 -0.75 4.36 4.05 2rmdA15 GLN 21 HB3 0.01 -0.02 0.09 -0.04 2.02 2.05 2rmdA15 GLN 21 HG3 0.00 -0.04 0.07 -0.04 2.39 2.38 2rmdA15 GLN 21 HE21 -0.03 0.03 0.05 -0.04 6.97 6.98 2rmdA15 GLN 21 HE22 -0.05 0.00 0.05 -0.04 7.69 7.66 2rmdA15 GLN 21 HB2 -0.01 0.21 0.23 -0.04 2.15 2.54 2rmdA15 GLN 21 HG2 -0.01 0.02 0.03 -0.04 2.40 2.40 2rmdA15 GLU 22 H 0.02 0.16 -0.17 -0.55 8.60 8.07 2rmdA15 GLU 22 HA 0.03 0.06 0.31 -0.75 4.29 3.94 2rmdA15 GLU 22 HB2 0.02 -0.03 0.03 -0.04 2.09 2.07 2rmdA15 GLU 22 HB3 0.02 0.07 -0.03 -0.04 1.99 2.01 2rmdA15 GLU 22 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 2rmdA15 GLU 22 HG3 0.01 0.06 -0.01 -0.04 2.34 2.36 2rmdA15 ALA 23 H 0.04 0.12 -0.10 -0.55 8.40 7.92 2rmdA15 ALA 23 HA 0.01 0.02 0.30 -0.75 4.34 3.92 2rmdA15 ALA 23 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 2rmdA15 HIS 24 H 0.14 0.36 -0.91 -0.55 8.41 7.45 2rmdA15 HIS 24 HA 0.00 0.04 0.60 -0.75 4.63 4.52 2rmdA15 HIS 24 HB3 0.00 -0.05 0.14 -0.04 3.20 3.25 2rmdA15 HIS 24 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.88 2rmdA15 HIS 24 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2rmdA15 HIS 24 HB2 0.00 0.09 0.09 -0.04 3.26 3.40 2rmdA15 LYS 25 H 0.10 0.95 0.39 -0.55 8.42 9.31 2rmdA15 LYS 25 HA 0.05 0.01 0.50 -0.75 4.32 4.12 2rmdA15 LYS 25 HB2 0.03 -0.03 0.13 -0.04 1.87 1.95 2rmdA15 LYS 25 HB3 0.04 -0.03 0.11 -0.04 1.79 1.87 2rmdA15 LYS 25 HG2 0.02 -0.08 -0.07 -0.04 1.46 1.29 2rmdA15 LYS 25 HG3 0.04 0.18 -0.02 -0.04 1.46 1.62 2rmdA15 LYS 25 HD2 0.02 0.26 -0.28 -0.04 1.69 1.65 2rmdA15 LYS 25 HD3 0.02 -0.06 -0.36 -0.04 1.68 1.23 2rmdA15 LYS 25 HE2 0.01 0.00 -0.09 -0.04 2.99 2.87 2rmdA15 LYS 25 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 2rmdA15 ASN 26 H 0.03 0.50 -0.71 -0.55 8.53 7.80 2rmdA15 ASN 26 HA 0.01 0.05 0.57 -0.75 4.76 4.63 2rmdA15 ASN 26 HB3 -0.00 0.01 -0.09 -0.04 2.79 2.67 2rmdA15 ASN 26 HD21 0.02 0.09 -0.37 -0.04 7.03 6.72 2rmdA15 ASN 26 HD22 0.01 -0.03 -0.13 -0.04 7.74 7.55 2rmdA15 ASN 26 HB2 0.01 0.04 -0.11 -0.04 2.88 2.77 2rmdA15 ARG 27 H -0.02 0.53 -0.22 -0.55 8.46 8.19 2rmdA15 ARG 27 HA -0.03 0.09 0.55 -0.75 4.34 4.20 2rmdA15 ARG 27 HB3 -0.07 -0.07 0.13 -0.04 1.80 1.75 2rmdA15 ARG 27 HG3 -0.16 0.06 0.41 -0.04 1.67 1.94 2rmdA15 ARG 27 HD3 -0.10 -0.04 0.04 -0.04 3.22 3.08 2rmdA15 ARG 27 HB2 -0.09 0.06 0.14 -0.04 1.90 1.98 2rmdA15 ARG 27 HG2 -0.06 -0.00 0.15 -0.04 1.67 1.71 2rmdA15 ARG 27 HD2 -0.08 -0.05 0.06 -0.04 3.22 3.11 2rmdA15 LYS 28 H -0.01 0.16 -0.28 -0.55 8.42 7.74 2rmdA15 LYS 28 HA -0.01 0.16 0.73 -0.75 4.32 4.44 2rmdA15 LYS 28 HB3 0.00 -0.00 0.04 -0.04 1.79 1.79 2rmdA15 LYS 28 HG3 0.01 0.23 0.04 -0.04 1.46 1.70 2rmdA15 LYS 28 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.49 2rmdA15 LYS 28 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2rmdA15 LYS 28 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 2rmdA15 LYS 28 HG2 0.02 -0.06 0.07 -0.04 1.46 1.45 2rmdA15 LYS 28 HD2 0.01 0.03 -0.09 -0.04 1.69 1.59 2rmdA15 LYS 28 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2rmdA15 LEU 29 H -0.00 0.15 -0.38 -0.55 8.37 7.60 2rmdA15 LEU 29 HA 0.00 0.12 0.44 -0.75 4.35 4.16 2rmdA15 LEU 29 HB3 0.01 0.31 0.20 -0.04 1.64 2.11 2rmdA15 LEU 29 HG 0.00 0.20 0.19 -0.04 1.64 1.99 2rmdA15 LEU 29 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 2rmdA15 LEU 29 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 2rmdA15 LEU 29 HB2 0.00 -0.05 0.10 -0.04 1.64 1.65 2rmdA15 GLU 31 H -0.01 0.19 -0.41 -0.55 8.60 7.82 2rmdA15 GLU 31 HA -0.01 -0.04 0.10 -0.75 4.29 3.59 2rmdA15 GLU 31 HB3 -0.01 0.10 0.13 -0.04 1.99 2.17 2rmdA15 GLU 31 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.32 2rmdA15 GLU 31 HB2 -0.01 -0.08 0.09 -0.04 2.09 2.05 2rmdA15 GLU 31 HG2 -0.01 0.09 0.14 -0.04 2.34 2.52 2rmdA15 ILE 33 H -0.00 0.27 0.14 -0.55 8.25 8.11 2rmdA15 ILE 33 HA -0.00 -0.05 0.16 -0.75 4.18 3.53 2rmdA15 ILE 33 HB -0.00 -0.06 0.03 -0.04 1.89 1.81 2rmdA15 ILE 33 HG13 -0.00 0.02 -0.23 -0.04 1.21 0.96 2rmdA15 ILE 33 HG23 -0.00 0.08 0.11 -0.04 0.93 1.08 2rmdA15 ILE 33 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 2rmdA15 ILE 33 HG12 -0.00 -0.01 -0.06 -0.04 1.49 1.38