============================================================================= 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 1 0.900 -4.254 21.773 -1.638 -99.200 -91.000 HIS 19 0.900 7.735 -7.234 6.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmiA16 HIS 13 H -0.64 0.12 0.11 -0.55 8.41 7.45 2rmiA16 HIS 13 HA -0.00 -0.08 0.17 -0.75 4.63 3.97 2rmiA16 HIS 13 HB2 -0.00 -0.09 0.09 -0.04 3.26 3.22 2rmiA16 HIS 13 HB3 -0.00 0.06 0.08 -0.04 3.20 3.29 2rmiA16 HIS 13 HD2 -0.00 0.02 0.02 -0.04 6.97 6.96 2rmiA16 HIS 13 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 2rmiA16 LEU 14 H 0.12 0.19 0.06 -0.55 8.37 8.19 2rmiA16 LEU 14 HA 0.03 0.09 0.40 -0.75 4.35 4.11 2rmiA16 LEU 14 HB2 0.13 0.29 0.19 -0.04 1.64 2.21 2rmiA16 LEU 14 HB3 0.04 0.05 0.06 -0.04 1.64 1.76 2rmiA16 LEU 14 HG -0.04 -0.08 -0.14 -0.04 1.64 1.34 2rmiA16 LEU 14 HD13 0.03 0.03 -0.05 -0.04 0.93 0.91 2rmiA16 LEU 14 HD23 -0.02 0.01 0.02 -0.04 0.89 0.85 2rmiA16 LEU 15 H 0.06 0.83 0.12 -0.55 8.37 8.84 2rmiA16 LEU 15 HA 0.02 0.10 0.41 -0.75 4.35 4.13 2rmiA16 LEU 15 HB2 0.01 -0.00 0.11 -0.04 1.64 1.72 2rmiA16 LEU 15 HB3 0.01 0.03 0.02 -0.04 1.64 1.66 2rmiA16 LEU 15 HG 0.03 -0.03 0.11 -0.04 1.64 1.70 2rmiA16 LEU 15 HD13 0.01 0.06 0.10 -0.04 0.93 1.07 2rmiA16 LEU 15 HD23 0.01 0.01 0.04 -0.04 0.89 0.90 2rmiA16 ARG 16 H 0.03 0.14 -0.30 -0.55 8.46 7.78 2rmiA16 ARG 16 HA 0.01 0.14 0.40 -0.75 4.34 4.14 2rmiA16 ARG 16 HB2 0.01 0.07 -0.01 -0.04 1.90 1.94 2rmiA16 ARG 16 HB3 0.01 0.07 0.04 -0.04 1.80 1.88 2rmiA16 ARG 16 HG2 0.04 0.00 -0.02 -0.04 1.67 1.65 2rmiA16 ARG 16 HG3 0.04 -0.11 -0.09 -0.04 1.67 1.47 2rmiA16 ARG 16 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.20 2rmiA16 ARG 16 HD3 0.02 0.04 -0.09 -0.04 3.22 3.15 2rmiA16 GLU 17 H 0.03 -0.06 -0.45 -0.55 8.60 7.58 2rmiA16 GLU 17 HA 0.01 0.10 0.40 -0.75 4.29 4.05 2rmiA16 GLU 17 HB2 0.03 -0.16 0.14 -0.04 2.09 2.06 2rmiA16 GLU 17 HB3 0.01 0.11 -0.01 -0.04 1.99 2.06 2rmiA16 GLU 17 HG2 0.01 0.08 0.04 -0.04 2.34 2.43 2rmiA16 GLU 17 HG3 0.02 0.04 0.02 -0.04 2.34 2.39 2rmiA16 VAL 18 H 0.02 0.54 -0.24 -0.55 8.24 8.00 2rmiA16 VAL 18 HA 0.01 0.08 0.52 -0.75 4.13 3.98 2rmiA16 VAL 18 HB 0.01 0.14 0.14 -0.04 2.12 2.37 2rmiA16 VAL 18 HG13 0.01 0.03 -0.05 -0.04 0.97 0.92 2rmiA16 VAL 18 HG23 0.01 -0.01 0.03 -0.04 0.95 0.93 2rmiA16 LEU 19 H 0.01 0.52 -0.04 -0.55 8.37 8.32 2rmiA16 LEU 19 HA 0.01 0.05 0.47 -0.75 4.35 4.12 2rmiA16 LEU 19 HB2 0.00 -0.03 0.08 -0.04 1.64 1.65 2rmiA16 LEU 19 HB3 0.01 0.02 0.12 -0.04 1.64 1.74 2rmiA16 LEU 19 HG 0.01 0.15 0.22 -0.04 1.64 1.97 2rmiA16 LEU 19 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.68 2rmiA16 LEU 19 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2rmiA16 GLU 20 H 0.01 0.31 -0.53 -0.55 8.60 7.84 2rmiA16 GLU 20 HA 0.00 0.04 0.43 -0.75 4.29 4.01 2rmiA16 GLU 20 HB2 0.01 0.29 0.19 -0.04 2.09 2.54 2rmiA16 GLU 20 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 2rmiA16 GLU 20 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 2rmiA16 GLU 20 HG3 0.01 -0.04 0.00 -0.04 2.34 2.27 2rmiA16 ALA 22 H 0.00 0.53 0.01 -0.55 8.40 8.40 2rmiA16 ALA 22 HA 0.00 -0.11 0.34 -0.75 4.34 3.81 2rmiA16 ALA 22 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 2rmiA16 ARG 23 H 0.00 0.26 -1.27 -0.55 8.46 6.90 2rmiA16 ARG 23 HA 0.00 0.00 0.47 -0.75 4.34 4.06 2rmiA16 ARG 23 HB2 0.00 0.33 0.19 -0.04 1.90 2.38 2rmiA16 ARG 23 HB3 0.00 0.04 0.04 -0.04 1.80 1.84 2rmiA16 ARG 23 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 2rmiA16 ARG 23 HG3 0.00 -0.20 0.14 -0.04 1.67 1.57 2rmiA16 ARG 23 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2rmiA16 ARG 23 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2rmiA16 ALA 24 H 0.00 0.15 0.14 -0.55 8.40 8.15 2rmiA16 ALA 24 HA 0.00 0.01 0.46 -0.75 4.34 4.06 2rmiA16 ALA 24 HB3 0.00 0.06 0.07 -0.04 1.41 1.50 2rmiA16 GLU 25 H 0.00 1.16 0.26 -0.55 8.60 9.48 2rmiA16 GLU 25 HA -0.00 0.00 0.41 -0.75 4.29 3.95 2rmiA16 GLU 25 HB2 -0.00 0.14 0.13 -0.04 2.09 2.33 2rmiA16 GLU 25 HB3 -0.00 0.05 0.03 -0.04 1.99 2.03 2rmiA16 GLU 25 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 2rmiA16 GLU 25 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.30 2rmiA16 GLN 26 H 0.00 0.52 -0.21 -0.55 8.47 8.24 2rmiA16 GLN 26 HA 0.00 0.05 0.35 -0.75 4.36 4.01 2rmiA16 GLN 26 HB2 0.01 -0.03 0.06 -0.04 2.15 2.14 2rmiA16 GLN 26 HB3 0.00 0.13 0.16 -0.04 2.02 2.28 2rmiA16 GLN 26 HG2 0.00 0.10 -0.01 -0.04 2.40 2.45 2rmiA16 GLN 26 HG3 0.00 -0.29 -0.03 -0.04 2.39 2.03 2rmiA16 GLN 26 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.86 2rmiA16 GLN 26 HE22 0.00 0.04 -0.05 -0.04 7.69 7.64 2rmiA16 LEU 27 H 0.01 0.15 -0.67 -0.55 8.37 7.31 2rmiA16 LEU 27 HA 0.01 0.14 0.85 -0.75 4.35 4.60 2rmiA16 LEU 27 HB2 0.01 0.02 0.03 -0.04 1.64 1.65 2rmiA16 LEU 27 HB3 0.01 0.01 0.15 -0.04 1.64 1.77 2rmiA16 LEU 27 HG 0.01 0.04 -0.28 -0.04 1.64 1.37 2rmiA16 LEU 27 HD13 0.01 -0.03 0.02 -0.04 0.93 0.90 2rmiA16 LEU 27 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 2rmiA16 ALA 28 H 0.01 1.15 0.30 -0.55 8.40 9.31 2rmiA16 ALA 28 HA 0.02 0.01 0.41 -0.75 4.34 4.02 2rmiA16 ALA 28 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2rmiA16 GLN 29 H 0.01 0.58 -0.26 -0.55 8.47 8.25 2rmiA16 GLN 29 HA -0.02 0.10 0.57 -0.75 4.36 4.25 2rmiA16 GLN 29 HB2 -0.00 0.12 0.04 -0.04 2.15 2.27 2rmiA16 GLN 29 HB3 -0.02 -0.02 -0.00 -0.04 2.02 1.93 2rmiA16 GLN 29 HG2 -0.02 -0.05 0.00 -0.04 2.40 2.29 2rmiA16 GLN 29 HG3 -0.02 -0.02 -0.02 -0.04 2.39 2.29 2rmiA16 GLN 29 HE21 -0.04 -0.03 -0.10 -0.04 6.97 6.76 2rmiA16 GLN 29 HE22 -0.07 0.00 -0.02 -0.04 7.69 7.56 2rmiA16 GLU 30 H 0.02 0.14 -0.37 -0.55 8.60 7.84 2rmiA16 GLU 30 HA 0.05 0.06 0.56 -0.75 4.29 4.20 2rmiA16 GLU 30 HB2 0.02 0.18 0.26 -0.04 2.09 2.51 2rmiA16 GLU 30 HB3 0.02 -0.03 0.35 -0.04 1.99 2.29 2rmiA16 GLU 30 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.24 2rmiA16 GLU 30 HG3 0.02 -0.12 0.13 -0.04 2.34 2.33 2rmiA16 ALA 31 H 0.04 1.33 0.08 -0.55 8.40 9.30 2rmiA16 ALA 31 HA 0.02 -0.03 0.41 -0.75 4.34 3.99 2rmiA16 ALA 31 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 2rmiA16 HIS 32 H 0.13 0.31 -0.43 -0.55 8.41 7.87 2rmiA16 HIS 32 HA 0.00 0.03 0.33 -0.75 4.63 4.24 2rmiA16 HIS 32 HB2 0.00 -0.03 0.11 -0.04 3.26 3.31 2rmiA16 HIS 32 HB3 0.00 0.19 0.11 -0.04 3.20 3.46 2rmiA16 HIS 32 HD2 0.00 -0.02 0.04 -0.04 6.97 6.94 2rmiA16 HIS 32 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 2rmiA16 LYS 33 H 0.10 0.27 -0.65 -0.55 8.42 7.58 2rmiA16 LYS 33 HA -0.05 0.13 0.85 -0.75 4.32 4.49 2rmiA16 LYS 33 HB2 0.05 -0.05 0.09 -0.04 1.87 1.92 2rmiA16 LYS 33 HB3 0.15 0.06 0.08 -0.04 1.79 2.04 2rmiA16 LYS 33 HG2 0.05 -0.06 0.16 -0.04 1.46 1.58 2rmiA16 LYS 33 HG3 0.03 0.13 0.23 -0.04 1.46 1.81 2rmiA16 LYS 33 HD2 0.02 -0.04 -0.12 -0.04 1.69 1.50 2rmiA16 LYS 33 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 2rmiA16 LYS 33 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2rmiA16 LYS 33 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 2rmiA16 ASN 34 H 0.02 1.26 0.33 -0.55 8.53 9.59 2rmiA16 ASN 34 HA -0.00 -0.00 0.46 -0.75 4.76 4.47 2rmiA16 ASN 34 HB2 0.01 0.07 0.02 -0.04 2.88 2.94 2rmiA16 ASN 34 HB3 0.00 0.02 -0.03 -0.04 2.79 2.74 2rmiA16 ASN 34 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 2rmiA16 ASN 34 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 2rmiA16 ARG 35 H -0.01 0.72 -0.06 -0.55 8.46 8.55 2rmiA16 ARG 35 HA -0.02 0.01 0.35 -0.75 4.34 3.93 2rmiA16 ARG 35 HB2 -0.05 0.07 0.01 -0.04 1.90 1.89 2rmiA16 ARG 35 HB3 -0.03 -0.05 0.04 -0.04 1.80 1.72 2rmiA16 ARG 35 HG2 -0.00 -0.05 0.14 -0.04 1.67 1.71 2rmiA16 ARG 35 HG3 -0.00 -0.07 -0.09 -0.04 1.67 1.48 2rmiA16 ARG 35 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 2rmiA16 ARG 35 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.11 2rmiA16 LYS 36 H -0.06 0.18 -0.70 -0.55 8.42 7.28 2rmiA16 LYS 36 HA -0.05 0.06 0.53 -0.75 4.32 4.11 2rmiA16 LYS 36 HB2 -0.06 0.10 0.17 -0.04 1.87 2.05 2rmiA16 LYS 36 HB3 -0.06 -0.07 0.06 -0.04 1.79 1.67 2rmiA16 LYS 36 HG2 -0.18 0.19 0.18 -0.04 1.46 1.61 2rmiA16 LYS 36 HG3 -0.18 -0.07 0.12 -0.04 1.46 1.29 2rmiA16 LYS 36 HD2 -0.09 -0.04 -0.02 -0.04 1.69 1.50 2rmiA16 LYS 36 HD3 -0.13 -0.09 -0.17 -0.04 1.68 1.25 2rmiA16 LYS 36 HE2 -0.19 -0.06 0.04 -0.04 2.99 2.74 2rmiA16 LYS 36 HE3 -0.14 -0.07 0.01 -0.04 2.99 2.75 2rmiA16 LEU 37 H -0.02 0.53 0.03 -0.55 8.37 8.36 2rmiA16 LEU 37 HA -0.01 0.01 0.21 -0.75 4.35 3.80 2rmiA16 LEU 37 HB2 -0.01 0.16 0.20 -0.04 1.64 1.95 2rmiA16 LEU 37 HB3 -0.01 -0.08 0.15 -0.04 1.64 1.66 2rmiA16 LEU 37 HG -0.01 0.03 0.06 -0.04 1.64 1.68 2rmiA16 LEU 37 HD13 0.00 0.01 -0.12 -0.04 0.93 0.79 2rmiA16 LEU 37 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 2rmiA16 GLU 39 H -0.01 0.74 0.24 -0.55 8.60 9.02 2rmiA16 GLU 39 HA -0.01 -0.07 0.34 -0.75 4.29 3.80 2rmiA16 GLU 39 HB2 -0.01 0.22 0.11 -0.04 2.09 2.37 2rmiA16 GLU 39 HB3 -0.01 -0.06 -0.11 -0.04 1.99 1.77 2rmiA16 GLU 39 HG2 -0.01 -0.05 0.08 -0.04 2.34 2.32 2rmiA16 GLU 39 HG3 -0.01 0.01 0.12 -0.04 2.34 2.41 2rmiA16 ILE 40 H -0.01 0.34 -0.98 -0.55 8.25 7.05 2rmiA16 ILE 40 HA -0.00 0.11 0.74 -0.75 4.18 4.27 2rmiA16 ILE 40 HB -0.00 0.04 0.10 -0.04 1.89 1.99 2rmiA16 ILE 40 HG12 -0.00 -0.02 -0.03 -0.04 1.49 1.39 2rmiA16 ILE 40 HG13 -0.01 -0.06 -0.18 -0.04 1.21 0.92 2rmiA16 ILE 40 HG23 -0.00 -0.02 0.02 -0.04 0.93 0.89 2rmiA16 ILE 40 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 2rmiA16 ILE 41 H -0.01 0.71 0.28 -0.55 8.25 8.69 2rmiA16 ILE 41 HA -0.00 0.21 0.72 -0.75 4.18 4.36 2rmiA16 ILE 41 HB -0.00 -0.01 -0.06 -0.04 1.89 1.77 2rmiA16 ILE 41 HG12 -0.00 -0.02 0.01 -0.04 1.49 1.45 2rmiA16 ILE 41 HG13 -0.00 0.02 0.05 -0.04 1.21 1.24 2rmiA16 ILE 41 HG23 -0.00 0.01 0.05 -0.04 0.93 0.94 2rmiA16 ILE 41 HD13 -0.00 -0.01 0.00 -0.04 0.88 0.83