============================================================================= 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 -10.819 13.870 0.058 -99.200 -91.000 HIS 21 0.900 8.038 -3.256 5.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmdA12 ASP 1 HA -0.02 -0.02 0.15 -0.75 4.63 3.99 2rmdA12 ASP 1 HB3 -0.03 0.01 0.12 -0.04 2.70 2.76 2rmdA12 ASP 1 HB2 -0.02 0.00 0.08 -0.04 2.71 2.73 2rmdA12 LEU 2 H 0.01 -0.06 0.12 -0.55 8.37 7.90 2rmdA12 LEU 2 HA -0.00 0.09 0.37 -0.75 4.35 4.05 2rmdA12 LEU 2 HB3 -0.02 0.31 0.09 -0.04 1.64 1.98 2rmdA12 LEU 2 HG -0.00 0.04 -0.11 -0.04 1.64 1.52 2rmdA12 LEU 2 HD13 -0.00 -0.01 -0.24 -0.04 0.93 0.64 2rmdA12 LEU 2 HD23 0.01 -0.04 -0.22 -0.04 0.89 0.60 2rmdA12 LEU 2 HB2 0.00 -0.02 0.04 -0.04 1.64 1.62 2rmdA12 THR 3 H 0.02 0.22 0.12 -0.55 8.28 8.08 2rmdA12 THR 3 HA 0.03 0.14 0.38 -0.75 4.39 4.19 2rmdA12 THR 3 HB 0.02 0.07 0.16 -0.04 4.32 4.53 2rmdA12 THR 3 HG23 0.01 0.01 0.10 -0.04 1.22 1.30 2rmdA12 HIS 5 H 0.13 0.04 -0.35 -0.55 8.41 7.69 2rmdA12 HIS 5 HA -0.00 -0.08 0.27 -0.75 4.63 4.07 2rmdA12 HIS 5 HB3 -0.00 0.10 -0.16 -0.04 3.20 3.09 2rmdA12 HIS 5 HD2 -0.00 0.01 -0.05 -0.04 6.97 6.88 2rmdA12 HIS 5 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 2rmdA12 HIS 5 HB2 -0.00 -0.14 -0.11 -0.04 3.26 2.97 2rmdA12 LEU 6 H 0.07 0.39 -0.89 -0.55 8.37 7.39 2rmdA12 LEU 6 HA 0.02 0.03 0.45 -0.75 4.35 4.10 2rmdA12 LEU 6 HB3 0.01 -0.07 0.20 -0.04 1.64 1.74 2rmdA12 LEU 6 HG 0.04 0.14 0.10 -0.04 1.64 1.88 2rmdA12 LEU 6 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 2rmdA12 LEU 6 HD23 0.06 -0.05 -0.06 -0.04 0.89 0.79 2rmdA12 LEU 6 HB2 0.02 -0.02 0.37 -0.04 1.64 1.96 2rmdA12 LEU 7 H 0.00 0.11 0.18 -0.55 8.37 8.12 2rmdA12 LEU 7 HA -0.01 -0.05 0.36 -0.75 4.35 3.90 2rmdA12 LEU 7 HB3 -0.01 -0.06 0.18 -0.04 1.64 1.71 2rmdA12 LEU 7 HG 0.01 0.12 0.02 -0.04 1.64 1.75 2rmdA12 LEU 7 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2rmdA12 LEU 7 HD23 0.00 -0.01 0.09 -0.04 0.89 0.93 2rmdA12 LEU 7 HB2 -0.01 0.13 -0.12 -0.04 1.64 1.61 2rmdA12 ARG 8 H -0.02 0.13 0.14 -0.55 8.46 8.16 2rmdA12 ARG 8 HA -0.02 0.03 0.39 -0.75 4.34 3.98 2rmdA12 ARG 8 HB3 -0.04 -0.01 0.15 -0.04 1.80 1.87 2rmdA12 ARG 8 HG3 -0.07 0.07 0.03 -0.04 1.67 1.65 2rmdA12 ARG 8 HD3 -0.03 -0.04 0.06 -0.04 3.22 3.17 2rmdA12 ARG 8 HB2 -0.05 0.33 0.04 -0.04 1.90 2.19 2rmdA12 ARG 8 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.55 2rmdA12 ARG 8 HD2 -0.04 0.03 0.02 -0.04 3.22 3.19 2rmdA12 GLU 9 H -0.03 0.30 0.33 -0.55 8.60 8.65 2rmdA12 GLU 9 HA -0.02 -0.01 0.38 -0.75 4.29 3.89 2rmdA12 GLU 9 HB3 -0.02 0.01 0.19 -0.04 1.99 2.12 2rmdA12 GLU 9 HG3 -0.01 -0.07 -0.12 -0.04 2.34 2.10 2rmdA12 GLU 9 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.12 2rmdA12 GLU 9 HG2 -0.02 0.20 0.08 -0.04 2.34 2.57 2rmdA12 VAL 10 H -0.02 1.03 -0.61 -0.55 8.24 8.10 2rmdA12 VAL 10 HA -0.01 0.12 0.61 -0.75 4.13 4.09 2rmdA12 VAL 10 HB -0.01 -0.19 0.05 -0.04 2.12 1.93 2rmdA12 VAL 10 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.89 2rmdA12 VAL 10 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.85 2rmdA12 LEU 11 H -0.01 -0.05 -0.29 -0.55 8.37 7.47 2rmdA12 LEU 11 HA -0.01 0.04 0.27 -0.75 4.35 3.90 2rmdA12 LEU 11 HB3 -0.01 -0.09 0.10 -0.04 1.64 1.61 2rmdA12 LEU 11 HG -0.01 0.01 0.08 -0.04 1.64 1.68 2rmdA12 LEU 11 HD13 -0.01 0.03 -0.29 -0.04 0.93 0.61 2rmdA12 LEU 11 HD23 -0.01 0.00 0.06 -0.04 0.89 0.90 2rmdA12 LEU 11 HB2 -0.01 0.05 0.06 -0.04 1.64 1.70 2rmdA12 GLU 12 H -0.01 0.62 -0.81 -0.55 8.60 7.85 2rmdA12 GLU 12 HA -0.01 0.12 0.52 -0.75 4.29 4.16 2rmdA12 GLU 12 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 2rmdA12 GLU 12 HG3 -0.01 -0.03 -0.09 -0.04 2.34 2.17 2rmdA12 GLU 12 HB2 -0.01 0.23 -0.08 -0.04 2.09 2.19 2rmdA12 GLU 12 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 2rmdA12 ALA 14 H -0.01 0.90 0.13 -0.55 8.40 8.87 2rmdA12 ALA 14 HA -0.01 -0.13 0.30 -0.75 4.34 3.74 2rmdA12 ALA 14 HB3 -0.01 0.02 -0.11 -0.04 1.41 1.27 2rmdA12 ARG 15 H -0.01 0.71 -0.32 -0.55 8.46 8.29 2rmdA12 ARG 15 HA -0.00 0.04 0.51 -0.75 4.34 4.13 2rmdA12 ARG 15 HB3 -0.00 -0.07 0.13 -0.04 1.80 1.82 2rmdA12 ARG 15 HG3 -0.01 -0.09 0.13 -0.04 1.67 1.66 2rmdA12 ARG 15 HD3 -0.00 0.02 0.03 -0.04 3.22 3.22 2rmdA12 ARG 15 HB2 -0.01 0.10 0.23 -0.04 1.90 2.18 2rmdA12 ARG 15 HG2 -0.01 0.19 0.15 -0.04 1.67 1.96 2rmdA12 ARG 15 HD2 -0.00 -0.06 0.02 -0.04 3.22 3.14 2rmdA12 ALA 16 H -0.01 0.27 -0.12 -0.55 8.40 7.99 2rmdA12 ALA 16 HA -0.00 0.20 0.69 -0.75 4.34 4.48 2rmdA12 ALA 16 HB3 -0.01 0.02 0.00 -0.04 1.41 1.38 2rmdA12 GLU 17 H -0.01 0.09 -0.49 -0.55 8.60 7.64 2rmdA12 GLU 17 HA -0.01 0.20 0.82 -0.75 4.29 4.54 2rmdA12 GLU 17 HB3 -0.03 -0.12 0.19 -0.04 1.99 1.99 2rmdA12 GLU 17 HG3 -0.02 0.01 -0.16 -0.04 2.34 2.13 2rmdA12 GLU 17 HB2 -0.02 0.05 0.09 -0.04 2.09 2.17 2rmdA12 GLU 17 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.28 2rmdA12 GLN 18 H -0.00 0.21 -0.45 -0.55 8.47 7.68 2rmdA12 GLN 18 HA -0.00 0.01 0.42 -0.75 4.36 4.04 2rmdA12 GLN 18 HB3 0.00 -0.02 0.13 -0.04 2.02 2.10 2rmdA12 GLN 18 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.34 2rmdA12 GLN 18 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 2rmdA12 GLN 18 HE22 -0.00 -0.04 -0.05 -0.04 7.69 7.56 2rmdA12 GLN 18 HB2 -0.00 0.17 0.24 -0.04 2.15 2.52 2rmdA12 GLN 18 HG2 0.00 -0.06 0.06 -0.04 2.40 2.36 2rmdA12 ALA 20 H 0.01 0.25 0.04 -0.55 8.40 8.15 2rmdA12 ALA 20 HA 0.05 -0.03 0.25 -0.75 4.34 3.86 2rmdA12 ALA 20 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2rmdA12 GLN 21 H 0.00 0.45 0.29 -0.55 8.47 8.66 2rmdA12 GLN 21 HA -0.01 0.04 0.41 -0.75 4.36 4.06 2rmdA12 GLN 21 HB3 0.01 -0.00 0.07 -0.04 2.02 2.05 2rmdA12 GLN 21 HG3 -0.01 -0.04 0.09 -0.04 2.39 2.38 2rmdA12 GLN 21 HE21 -0.03 0.04 0.06 -0.04 6.97 7.00 2rmdA12 GLN 21 HE22 -0.05 0.01 0.06 -0.04 7.69 7.66 2rmdA12 GLN 21 HB2 -0.01 0.18 0.24 -0.04 2.15 2.52 2rmdA12 GLN 21 HG2 -0.01 0.02 0.03 -0.04 2.40 2.40 2rmdA12 GLU 22 H 0.03 0.16 -0.19 -0.55 8.60 8.05 2rmdA12 GLU 22 HA 0.03 0.06 0.33 -0.75 4.29 3.96 2rmdA12 GLU 22 HB2 0.02 0.01 0.01 -0.04 2.09 2.09 2rmdA12 GLU 22 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 2rmdA12 GLU 22 HG2 0.01 0.05 -0.02 -0.04 2.34 2.33 2rmdA12 GLU 22 HG3 0.01 0.03 -0.06 -0.04 2.34 2.28 2rmdA12 ALA 23 H 0.04 0.11 -0.14 -0.55 8.40 7.87 2rmdA12 ALA 23 HA 0.01 0.03 0.32 -0.75 4.34 3.95 2rmdA12 ALA 23 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 2rmdA12 HIS 24 H 0.14 0.43 -0.73 -0.55 8.41 7.71 2rmdA12 HIS 24 HA 0.00 0.03 0.49 -0.75 4.63 4.40 2rmdA12 HIS 24 HB3 0.00 -0.06 0.21 -0.04 3.20 3.31 2rmdA12 HIS 24 HD2 0.00 -0.01 -0.06 -0.04 6.97 6.86 2rmdA12 HIS 24 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2rmdA12 HIS 24 HB2 0.00 0.10 0.08 -0.04 3.26 3.41 2rmdA12 LYS 25 H 0.12 0.68 0.28 -0.55 8.42 8.95 2rmdA12 LYS 25 HA 0.06 -0.01 0.40 -0.75 4.32 4.01 2rmdA12 LYS 25 HB2 0.03 -0.04 0.12 -0.04 1.87 1.94 2rmdA12 LYS 25 HB3 0.05 -0.03 0.15 -0.04 1.79 1.92 2rmdA12 LYS 25 HG2 0.04 0.29 0.16 -0.04 1.46 1.91 2rmdA12 LYS 25 HG3 0.02 -0.05 -0.08 -0.04 1.46 1.31 2rmdA12 LYS 25 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.60 2rmdA12 LYS 25 HD3 0.04 0.03 -0.48 -0.04 1.68 1.22 2rmdA12 LYS 25 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2rmdA12 LYS 25 HE3 0.01 -0.07 -0.10 -0.04 2.99 2.79 2rmdA12 ASN 26 H 0.03 0.58 -0.70 -0.55 8.53 7.89 2rmdA12 ASN 26 HA 0.01 -0.03 0.36 -0.75 4.76 4.34 2rmdA12 ASN 26 HB3 -0.00 0.01 -0.10 -0.04 2.79 2.65 2rmdA12 ASN 26 HD21 0.02 0.25 -0.08 -0.04 7.03 7.17 2rmdA12 ASN 26 HD22 0.01 -0.07 -0.11 -0.04 7.74 7.53 2rmdA12 ASN 26 HB2 0.01 0.03 0.08 -0.04 2.88 2.96 2rmdA12 ARG 27 H -0.03 0.57 -0.03 -0.55 8.46 8.42 2rmdA12 ARG 27 HA -0.03 0.00 0.35 -0.75 4.34 3.91 2rmdA12 ARG 27 HB3 -0.07 -0.08 0.10 -0.04 1.80 1.71 2rmdA12 ARG 27 HG3 -0.13 0.07 0.24 -0.04 1.67 1.81 2rmdA12 ARG 27 HD3 -0.05 -0.03 0.05 -0.04 3.22 3.15 2rmdA12 ARG 27 HB2 -0.10 0.06 0.13 -0.04 1.90 1.95 2rmdA12 ARG 27 HG2 -0.05 -0.04 0.17 -0.04 1.67 1.71 2rmdA12 ARG 27 HD2 -0.11 -0.05 0.04 -0.04 3.22 3.07 2rmdA12 LYS 28 H -0.01 0.21 -0.57 -0.55 8.42 7.51 2rmdA12 LYS 28 HA -0.01 0.04 0.51 -0.75 4.32 4.11 2rmdA12 LYS 28 HB3 0.01 0.18 0.21 -0.04 1.79 2.16 2rmdA12 LYS 28 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.38 2rmdA12 LYS 28 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.54 2rmdA12 LYS 28 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 2rmdA12 LYS 28 HB2 0.01 -0.05 0.06 -0.04 1.87 1.86 2rmdA12 LYS 28 HG2 0.00 -0.00 -0.15 -0.04 1.46 1.27 2rmdA12 LYS 28 HD2 0.01 0.04 -0.08 -0.04 1.69 1.62 2rmdA12 LYS 28 HE2 0.02 0.03 0.09 -0.04 2.99 3.09 2rmdA12 LEU 29 H 0.00 0.54 0.07 -0.55 8.37 8.44 2rmdA12 LEU 29 HA 0.00 0.02 0.23 -0.75 4.35 3.85 2rmdA12 LEU 29 HB3 0.01 -0.04 0.12 -0.04 1.64 1.69 2rmdA12 LEU 29 HG 0.00 0.28 0.26 -0.04 1.64 2.14 2rmdA12 LEU 29 HD13 0.00 -0.00 0.05 -0.04 0.93 0.94 2rmdA12 LEU 29 HD23 0.01 -0.04 -0.06 -0.04 0.89 0.76 2rmdA12 LEU 29 HB2 0.00 -0.05 0.13 -0.04 1.64 1.67 2rmdA12 GLU 31 H -0.01 0.55 -0.02 -0.55 8.60 8.57 2rmdA12 GLU 31 HA -0.01 -0.11 0.17 -0.75 4.29 3.59 2rmdA12 GLU 31 HB3 -0.01 -0.12 0.13 -0.04 1.99 1.95 2rmdA12 GLU 31 HG3 -0.02 0.07 0.12 -0.04 2.34 2.47 2rmdA12 GLU 31 HB2 -0.01 0.12 0.25 -0.04 2.09 2.41 2rmdA12 GLU 31 HG2 -0.01 -0.05 0.12 -0.04 2.34 2.35 2rmdA12 ILE 33 H -0.00 0.31 0.27 -0.55 8.25 8.27 2rmdA12 ILE 33 HA -0.00 -0.06 0.17 -0.75 4.18 3.53 2rmdA12 ILE 33 HB -0.00 -0.08 0.03 -0.04 1.89 1.80 2rmdA12 ILE 33 HG13 -0.00 0.06 -0.34 -0.04 1.21 0.88 2rmdA12 ILE 33 HG23 -0.00 0.00 0.10 -0.04 0.93 0.99 2rmdA12 ILE 33 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.78 2rmdA12 ILE 33 HG12 -0.00 -0.00 -0.09 -0.04 1.49 1.35