============================================================================= 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 -10.646 13.119 -0.074 -99.200 -91.000 HIS 21 0.900 8.170 -2.852 5.714 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmdA1 ASP 1 HA -0.02 -0.01 0.15 -0.75 4.63 4.00 2rmdA1 ASP 1 HB3 -0.02 0.01 0.12 -0.04 2.70 2.76 2rmdA1 ASP 1 HB2 -0.01 0.00 0.08 -0.04 2.71 2.74 2rmdA1 LEU 2 H 0.01 -0.02 0.12 -0.55 8.37 7.93 2rmdA1 LEU 2 HA -0.00 0.06 0.31 -0.75 4.35 3.97 2rmdA1 LEU 2 HB3 -0.02 0.24 0.37 -0.04 1.64 2.18 2rmdA1 LEU 2 HG 0.00 -0.15 -0.37 -0.04 1.64 1.08 2rmdA1 LEU 2 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.77 2rmdA1 LEU 2 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 2rmdA1 LEU 2 HB2 0.01 -0.04 0.02 -0.04 1.64 1.58 2rmdA1 THR 3 H 0.02 0.25 0.10 -0.55 8.28 8.09 2rmdA1 THR 3 HA 0.03 0.14 0.39 -0.75 4.39 4.19 2rmdA1 THR 3 HB 0.02 0.07 0.15 -0.04 4.32 4.52 2rmdA1 THR 3 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 2rmdA1 HIS 5 H 0.13 0.04 -0.32 -0.55 8.41 7.71 2rmdA1 HIS 5 HA -0.00 -0.07 0.27 -0.75 4.63 4.07 2rmdA1 HIS 5 HB3 -0.00 0.11 -0.15 -0.04 3.20 3.11 2rmdA1 HIS 5 HD2 -0.00 0.01 -0.04 -0.04 6.97 6.89 2rmdA1 HIS 5 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.69 2rmdA1 HIS 5 HB2 -0.00 -0.15 -0.07 -0.04 3.26 3.00 2rmdA1 LEU 6 H 0.07 0.39 -0.93 -0.55 8.37 7.35 2rmdA1 LEU 6 HA 0.01 0.03 0.46 -0.75 4.35 4.11 2rmdA1 LEU 6 HB3 0.01 -0.07 0.20 -0.04 1.64 1.74 2rmdA1 LEU 6 HG 0.04 0.14 0.11 -0.04 1.64 1.89 2rmdA1 LEU 6 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 2rmdA1 LEU 6 HD23 0.06 -0.04 -0.06 -0.04 0.89 0.81 2rmdA1 LEU 6 HB2 0.02 -0.02 0.37 -0.04 1.64 1.97 2rmdA1 LEU 7 H 0.00 0.11 0.18 -0.55 8.37 8.12 2rmdA1 LEU 7 HA -0.01 -0.04 0.36 -0.75 4.35 3.90 2rmdA1 LEU 7 HB3 -0.01 -0.06 0.18 -0.04 1.64 1.71 2rmdA1 LEU 7 HG 0.01 0.12 0.02 -0.04 1.64 1.75 2rmdA1 LEU 7 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2rmdA1 LEU 7 HD23 -0.00 -0.01 0.08 -0.04 0.89 0.93 2rmdA1 LEU 7 HB2 -0.01 0.13 -0.12 -0.04 1.64 1.60 2rmdA1 ARG 8 H -0.02 0.13 0.14 -0.55 8.46 8.15 2rmdA1 ARG 8 HA -0.02 0.03 0.40 -0.75 4.34 3.98 2rmdA1 ARG 8 HB3 -0.04 -0.01 0.16 -0.04 1.80 1.87 2rmdA1 ARG 8 HG3 -0.07 0.07 0.03 -0.04 1.67 1.65 2rmdA1 ARG 8 HD3 -0.03 -0.04 0.06 -0.04 3.22 3.17 2rmdA1 ARG 8 HB2 -0.05 0.33 0.04 -0.04 1.90 2.18 2rmdA1 ARG 8 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.55 2rmdA1 ARG 8 HD2 -0.04 0.03 0.02 -0.04 3.22 3.20 2rmdA1 GLU 9 H -0.03 0.30 0.33 -0.55 8.60 8.65 2rmdA1 GLU 9 HA -0.02 -0.01 0.39 -0.75 4.29 3.90 2rmdA1 GLU 9 HB3 -0.02 0.01 0.19 -0.04 1.99 2.12 2rmdA1 GLU 9 HG3 -0.01 -0.06 -0.10 -0.04 2.34 2.12 2rmdA1 GLU 9 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.11 2rmdA1 GLU 9 HG2 -0.02 0.17 0.11 -0.04 2.34 2.57 2rmdA1 VAL 10 H -0.02 1.06 -0.44 -0.55 8.24 8.29 2rmdA1 VAL 10 HA -0.01 0.10 0.53 -0.75 4.13 4.00 2rmdA1 VAL 10 HB -0.01 -0.20 0.06 -0.04 2.12 1.93 2rmdA1 VAL 10 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 2rmdA1 VAL 10 HG23 -0.01 0.09 -0.03 -0.04 0.95 0.96 2rmdA1 LEU 11 H -0.01 -0.05 -0.34 -0.55 8.37 7.43 2rmdA1 LEU 11 HA -0.01 0.03 0.27 -0.75 4.35 3.89 2rmdA1 LEU 11 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.64 2rmdA1 LEU 11 HG -0.01 -0.12 0.07 -0.04 1.64 1.53 2rmdA1 LEU 11 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 2rmdA1 LEU 11 HD23 -0.00 0.02 0.02 -0.04 0.89 0.88 2rmdA1 LEU 11 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.63 2rmdA1 GLU 12 H -0.01 0.73 -0.64 -0.55 8.60 8.14 2rmdA1 GLU 12 HA -0.01 0.10 0.44 -0.75 4.29 4.06 2rmdA1 GLU 12 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 2rmdA1 GLU 12 HG3 -0.01 -0.03 -0.06 -0.04 2.34 2.20 2rmdA1 GLU 12 HB2 -0.01 0.22 -0.05 -0.04 2.09 2.21 2rmdA1 GLU 12 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.30 2rmdA1 ALA 14 H -0.01 1.01 0.15 -0.55 8.40 9.00 2rmdA1 ALA 14 HA -0.01 -0.15 0.29 -0.75 4.34 3.72 2rmdA1 ALA 14 HB3 -0.01 0.01 -0.10 -0.04 1.41 1.27 2rmdA1 ARG 15 H -0.01 0.82 0.24 -0.55 8.46 8.96 2rmdA1 ARG 15 HA -0.00 0.04 0.52 -0.75 4.34 4.13 2rmdA1 ARG 15 HB3 -0.00 -0.07 0.13 -0.04 1.80 1.81 2rmdA1 ARG 15 HG3 -0.01 -0.12 0.14 -0.04 1.67 1.64 2rmdA1 ARG 15 HD3 -0.00 0.01 0.04 -0.04 3.22 3.23 2rmdA1 ARG 15 HB2 -0.01 0.05 0.26 -0.04 1.90 2.16 2rmdA1 ARG 15 HG2 -0.01 0.25 0.23 -0.04 1.67 2.10 2rmdA1 ARG 15 HD2 -0.00 -0.07 0.00 -0.04 3.22 3.11 2rmdA1 ALA 16 H -0.01 0.26 -0.08 -0.55 8.40 8.02 2rmdA1 ALA 16 HA -0.00 0.19 0.63 -0.75 4.34 4.40 2rmdA1 ALA 16 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 2rmdA1 GLU 17 H -0.01 0.08 -0.54 -0.55 8.60 7.58 2rmdA1 GLU 17 HA -0.01 0.18 0.76 -0.75 4.29 4.47 2rmdA1 GLU 17 HB3 -0.03 -0.12 0.17 -0.04 1.99 1.97 2rmdA1 GLU 17 HG3 -0.02 0.01 -0.12 -0.04 2.34 2.17 2rmdA1 GLU 17 HB2 -0.02 0.06 0.08 -0.04 2.09 2.17 2rmdA1 GLU 17 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 2rmdA1 GLN 18 H -0.01 0.23 -0.51 -0.55 8.47 7.64 2rmdA1 GLN 18 HA -0.00 0.00 0.42 -0.75 4.36 4.03 2rmdA1 GLN 18 HB3 -0.00 -0.02 0.15 -0.04 2.02 2.11 2rmdA1 GLN 18 HG3 -0.00 0.01 0.01 -0.04 2.39 2.37 2rmdA1 GLN 18 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 2rmdA1 GLN 18 HE22 0.00 -0.03 0.02 -0.04 7.69 7.63 2rmdA1 GLN 18 HB2 -0.00 0.21 0.27 -0.04 2.15 2.59 2rmdA1 GLN 18 HG2 0.00 -0.08 0.08 -0.04 2.40 2.35 2rmdA1 ALA 20 H 0.01 0.28 0.06 -0.55 8.40 8.20 2rmdA1 ALA 20 HA 0.05 -0.04 0.25 -0.75 4.34 3.85 2rmdA1 ALA 20 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 2rmdA1 GLN 21 H -0.00 0.42 0.28 -0.55 8.47 8.63 2rmdA1 GLN 21 HA -0.01 0.04 0.40 -0.75 4.36 4.03 2rmdA1 GLN 21 HB3 0.01 -0.00 0.07 -0.04 2.02 2.05 2rmdA1 GLN 21 HG3 -0.01 -0.04 0.08 -0.04 2.39 2.38 2rmdA1 GLN 21 HE21 -0.03 0.04 0.06 -0.04 6.97 6.99 2rmdA1 GLN 21 HE22 -0.06 0.01 0.06 -0.04 7.69 7.65 2rmdA1 GLN 21 HB2 -0.02 0.18 0.23 -0.04 2.15 2.51 2rmdA1 GLN 21 HG2 -0.01 0.03 0.03 -0.04 2.40 2.40 2rmdA1 GLU 22 H 0.02 0.16 -0.21 -0.55 8.60 8.03 2rmdA1 GLU 22 HA 0.03 0.05 0.33 -0.75 4.29 3.95 2rmdA1 GLU 22 HB2 0.02 0.02 0.01 -0.04 2.09 2.10 2rmdA1 GLU 22 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 2rmdA1 GLU 22 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 2rmdA1 GLU 22 HG3 0.01 0.04 -0.05 -0.04 2.34 2.29 2rmdA1 ALA 23 H 0.04 0.12 -0.10 -0.55 8.40 7.90 2rmdA1 ALA 23 HA 0.02 0.02 0.33 -0.75 4.34 3.95 2rmdA1 ALA 23 HB3 0.03 0.01 0.07 -0.04 1.41 1.47 2rmdA1 HIS 24 H 0.14 0.49 -0.71 -0.55 8.41 7.79 2rmdA1 HIS 24 HA 0.00 0.02 0.47 -0.75 4.63 4.37 2rmdA1 HIS 24 HB3 0.00 -0.06 0.20 -0.04 3.20 3.30 2rmdA1 HIS 24 HD2 0.00 -0.00 -0.06 -0.04 6.97 6.86 2rmdA1 HIS 24 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 2rmdA1 HIS 24 HB2 0.00 0.06 0.04 -0.04 3.26 3.32 2rmdA1 LYS 25 H 0.12 0.67 0.28 -0.55 8.42 8.94 2rmdA1 LYS 25 HA 0.05 0.01 0.39 -0.75 4.32 4.02 2rmdA1 LYS 25 HB2 0.03 -0.04 0.11 -0.04 1.87 1.93 2rmdA1 LYS 25 HB3 0.05 -0.02 0.14 -0.04 1.79 1.92 2rmdA1 LYS 25 HG2 0.04 0.28 0.12 -0.04 1.46 1.86 2rmdA1 LYS 25 HG3 0.02 -0.05 -0.08 -0.04 1.46 1.31 2rmdA1 LYS 25 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 2rmdA1 LYS 25 HD3 0.04 0.04 -0.53 -0.04 1.68 1.19 2rmdA1 LYS 25 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2rmdA1 LYS 25 HE3 0.02 -0.08 -0.08 -0.04 2.99 2.81 2rmdA1 ASN 26 H 0.03 0.65 -0.65 -0.55 8.53 8.02 2rmdA1 ASN 26 HA 0.01 -0.04 0.40 -0.75 4.76 4.38 2rmdA1 ASN 26 HB3 -0.00 0.01 -0.09 -0.04 2.79 2.67 2rmdA1 ASN 26 HD21 0.02 0.24 -0.11 -0.04 7.03 7.14 2rmdA1 ASN 26 HD22 0.01 -0.05 -0.10 -0.04 7.74 7.56 2rmdA1 ASN 26 HB2 0.01 0.05 0.06 -0.04 2.88 2.96 2rmdA1 ARG 27 H -0.03 0.63 -0.02 -0.55 8.46 8.48 2rmdA1 ARG 27 HA -0.03 -0.01 0.37 -0.75 4.34 3.92 2rmdA1 ARG 27 HB3 -0.07 -0.09 0.15 -0.04 1.80 1.74 2rmdA1 ARG 27 HG3 -0.15 0.03 0.33 -0.04 1.67 1.83 2rmdA1 ARG 27 HD3 -0.06 -0.05 0.05 -0.04 3.22 3.11 2rmdA1 ARG 27 HB2 -0.10 0.04 0.10 -0.04 1.90 1.89 2rmdA1 ARG 27 HG2 -0.06 0.00 0.22 -0.04 1.67 1.80 2rmdA1 ARG 27 HD2 -0.10 -0.04 0.06 -0.04 3.22 3.09 2rmdA1 LYS 28 H -0.01 0.17 -0.84 -0.55 8.42 7.19 2rmdA1 LYS 28 HA -0.01 0.15 0.90 -0.75 4.32 4.61 2rmdA1 LYS 28 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 2rmdA1 LYS 28 HG3 -0.01 0.05 -0.18 -0.04 1.46 1.28 2rmdA1 LYS 28 HD3 0.03 -0.09 -0.10 -0.04 1.68 1.48 2rmdA1 LYS 28 HE3 0.03 -0.04 -0.08 -0.04 2.99 2.86 2rmdA1 LYS 28 HB2 0.01 0.07 0.11 -0.04 1.87 2.02 2rmdA1 LYS 28 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.34 2rmdA1 LYS 28 HD2 -0.03 0.02 -0.12 -0.04 1.69 1.51 2rmdA1 LYS 28 HE2 0.03 -0.07 -0.16 -0.04 2.99 2.74 2rmdA1 LEU 29 H 0.00 0.88 0.27 -0.55 8.37 8.97 2rmdA1 LEU 29 HA 0.00 0.02 0.25 -0.75 4.35 3.87 2rmdA1 LEU 29 HB3 0.01 0.16 0.11 -0.04 1.64 1.87 2rmdA1 LEU 29 HG 0.00 0.21 0.20 -0.04 1.64 2.01 2rmdA1 LEU 29 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 2rmdA1 LEU 29 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 2rmdA1 LEU 29 HB2 0.01 -0.07 0.10 -0.04 1.64 1.64 2rmdA1 GLU 31 H -0.01 0.38 -0.26 -0.55 8.60 8.17 2rmdA1 GLU 31 HA -0.00 -0.09 0.14 -0.75 4.29 3.58 2rmdA1 GLU 31 HB3 -0.01 -0.10 0.13 -0.04 1.99 1.97 2rmdA1 GLU 31 HG3 -0.01 0.27 0.20 -0.04 2.34 2.76 2rmdA1 GLU 31 HB2 -0.01 0.06 0.21 -0.04 2.09 2.32 2rmdA1 GLU 31 HG2 -0.01 -0.06 0.09 -0.04 2.34 2.31 2rmdA1 ILE 33 H -0.00 0.34 0.25 -0.55 8.25 8.29 2rmdA1 ILE 33 HA 0.00 -0.06 0.16 -0.75 4.18 3.53 2rmdA1 ILE 33 HB -0.00 -0.08 0.03 -0.04 1.89 1.80 2rmdA1 ILE 33 HG13 -0.00 0.04 -0.40 -0.04 1.21 0.81 2rmdA1 ILE 33 HG23 -0.00 0.02 0.09 -0.04 0.93 1.00 2rmdA1 ILE 33 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 2rmdA1 ILE 33 HG12 -0.00 -0.03 -0.09 -0.04 1.49 1.33