============================================================================= 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 -5.474 22.514 -2.708 -99.200 -91.000 HIS 19 0.900 7.350 -7.067 5.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rmiA1 HIS 13 H -0.82 0.12 0.11 -0.55 8.41 7.28 2rmiA1 HIS 13 HA -0.00 -0.06 0.18 -0.75 4.63 3.99 2rmiA1 HIS 13 HB2 -0.00 -0.04 0.05 -0.04 3.26 3.23 2rmiA1 HIS 13 HB3 -0.00 0.04 0.08 -0.04 3.20 3.28 2rmiA1 HIS 13 HD2 -0.00 -0.03 -0.11 -0.04 6.97 6.79 2rmiA1 HIS 13 HE1 -0.00 0.03 0.01 -0.04 7.75 7.75 2rmiA1 LEU 14 H 0.12 0.19 0.07 -0.55 8.37 8.20 2rmiA1 LEU 14 HA 0.05 0.07 0.41 -0.75 4.35 4.13 2rmiA1 LEU 14 HB2 0.09 0.25 0.11 -0.04 1.64 2.06 2rmiA1 LEU 14 HB3 0.05 0.04 0.05 -0.04 1.64 1.74 2rmiA1 LEU 14 HG 0.08 -0.07 -0.07 -0.04 1.64 1.53 2rmiA1 LEU 14 HD13 0.11 0.03 -0.07 -0.04 0.93 0.97 2rmiA1 LEU 14 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 2rmiA1 LEU 15 H 0.02 0.89 0.24 -0.55 8.37 8.98 2rmiA1 LEU 15 HA 0.01 0.08 0.39 -0.75 4.35 4.07 2rmiA1 LEU 15 HB2 -0.01 0.03 0.11 -0.04 1.64 1.72 2rmiA1 LEU 15 HB3 -0.01 0.02 -0.00 -0.04 1.64 1.61 2rmiA1 LEU 15 HG -0.01 0.03 0.06 -0.04 1.64 1.67 2rmiA1 LEU 15 HD13 0.00 -0.01 0.04 -0.04 0.93 0.93 2rmiA1 LEU 15 HD23 -0.01 0.04 0.14 -0.04 0.89 1.02 2rmiA1 ARG 16 H 0.01 0.13 -0.40 -0.55 8.46 7.65 2rmiA1 ARG 16 HA 0.00 0.11 0.35 -0.75 4.34 4.05 2rmiA1 ARG 16 HB2 0.01 0.07 -0.02 -0.04 1.90 1.92 2rmiA1 ARG 16 HB3 0.00 0.06 0.03 -0.04 1.80 1.86 2rmiA1 ARG 16 HG2 0.03 -0.07 -0.07 -0.04 1.67 1.53 2rmiA1 ARG 16 HG3 0.03 -0.06 -0.08 -0.04 1.67 1.52 2rmiA1 ARG 16 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 2rmiA1 ARG 16 HD3 0.02 0.05 -0.07 -0.04 3.22 3.18 2rmiA1 GLU 17 H 0.02 0.05 -0.38 -0.55 8.60 7.75 2rmiA1 GLU 17 HA 0.01 0.07 0.42 -0.75 4.29 4.04 2rmiA1 GLU 17 HB2 0.02 -0.15 0.14 -0.04 2.09 2.06 2rmiA1 GLU 17 HB3 0.01 0.10 0.01 -0.04 1.99 2.07 2rmiA1 GLU 17 HG2 0.01 0.00 0.07 -0.04 2.34 2.38 2rmiA1 GLU 17 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2rmiA1 VAL 18 H 0.01 0.47 -0.19 -0.55 8.24 7.98 2rmiA1 VAL 18 HA 0.01 0.06 0.45 -0.75 4.13 3.90 2rmiA1 VAL 18 HB 0.01 0.08 0.20 -0.04 2.12 2.37 2rmiA1 VAL 18 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.88 2rmiA1 VAL 18 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 2rmiA1 LEU 19 H 0.00 0.75 0.04 -0.55 8.37 8.62 2rmiA1 LEU 19 HA 0.00 0.04 0.47 -0.75 4.35 4.11 2rmiA1 LEU 19 HB2 0.00 -0.04 0.07 -0.04 1.64 1.63 2rmiA1 LEU 19 HB3 0.00 -0.01 0.09 -0.04 1.64 1.67 2rmiA1 LEU 19 HG 0.00 0.13 0.23 -0.04 1.64 1.96 2rmiA1 LEU 19 HD13 0.00 -0.00 -0.15 -0.04 0.93 0.74 2rmiA1 LEU 19 HD23 -0.00 -0.03 -0.13 -0.04 0.89 0.69 2rmiA1 GLU 20 H 0.00 0.34 -0.54 -0.55 8.60 7.86 2rmiA1 GLU 20 HA 0.00 0.03 0.46 -0.75 4.29 4.03 2rmiA1 GLU 20 HB2 0.01 0.27 0.22 -0.04 2.09 2.54 2rmiA1 GLU 20 HB3 0.00 -0.02 0.14 -0.04 1.99 2.07 2rmiA1 GLU 20 HG2 0.00 0.00 -0.02 -0.04 2.34 2.29 2rmiA1 GLU 20 HG3 0.00 -0.04 0.00 -0.04 2.34 2.26 2rmiA1 ALA 22 H 0.00 0.50 0.02 -0.55 8.40 8.38 2rmiA1 ALA 22 HA -0.00 -0.12 0.34 -0.75 4.34 3.80 2rmiA1 ALA 22 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 2rmiA1 ARG 23 H 0.00 0.17 -2.06 -0.55 8.46 6.02 2rmiA1 ARG 23 HA 0.00 0.01 0.53 -0.75 4.34 4.13 2rmiA1 ARG 23 HB2 0.00 0.35 0.26 -0.04 1.90 2.46 2rmiA1 ARG 23 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 2rmiA1 ARG 23 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 2rmiA1 ARG 23 HG3 0.00 -0.07 0.10 -0.04 1.67 1.66 2rmiA1 ARG 23 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 2rmiA1 ARG 23 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 2rmiA1 ALA 24 H 0.00 0.16 0.14 -0.55 8.40 8.15 2rmiA1 ALA 24 HA 0.00 0.02 0.45 -0.75 4.34 4.06 2rmiA1 ALA 24 HB3 0.00 0.05 -0.04 -0.04 1.41 1.38 2rmiA1 GLU 25 H -0.00 1.18 0.25 -0.55 8.60 9.48 2rmiA1 GLU 25 HA -0.01 0.02 0.41 -0.75 4.29 3.96 2rmiA1 GLU 25 HB2 -0.00 0.24 0.13 -0.04 2.09 2.41 2rmiA1 GLU 25 HB3 -0.01 0.01 -0.04 -0.04 1.99 1.92 2rmiA1 GLU 25 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 2rmiA1 GLU 25 HG3 -0.01 0.06 0.04 -0.04 2.34 2.39 2rmiA1 GLN 26 H -0.00 0.43 -0.21 -0.55 8.47 8.15 2rmiA1 GLN 26 HA 0.00 0.05 0.34 -0.75 4.36 4.00 2rmiA1 GLN 26 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 2rmiA1 GLN 26 HB3 0.00 0.19 0.19 -0.04 2.02 2.36 2rmiA1 GLN 26 HG2 0.00 0.22 0.07 -0.04 2.40 2.65 2rmiA1 GLN 26 HG3 0.00 -0.31 -0.07 -0.04 2.39 1.98 2rmiA1 GLN 26 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 2rmiA1 GLN 26 HE22 0.00 0.04 -0.03 -0.04 7.69 7.67 2rmiA1 LEU 27 H 0.00 0.09 -0.70 -0.55 8.37 7.22 2rmiA1 LEU 27 HA 0.01 0.12 0.74 -0.75 4.35 4.48 2rmiA1 LEU 27 HB2 0.01 0.01 0.03 -0.04 1.64 1.65 2rmiA1 LEU 27 HB3 0.01 0.04 0.14 -0.04 1.64 1.79 2rmiA1 LEU 27 HG 0.01 0.03 -0.22 -0.04 1.64 1.42 2rmiA1 LEU 27 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 2rmiA1 LEU 27 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2rmiA1 ALA 28 H 0.01 1.12 0.28 -0.55 8.40 9.26 2rmiA1 ALA 28 HA 0.02 0.00 0.41 -0.75 4.34 4.02 2rmiA1 ALA 28 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2rmiA1 GLN 29 H 0.00 0.69 -0.28 -0.55 8.47 8.33 2rmiA1 GLN 29 HA -0.04 0.09 0.57 -0.75 4.36 4.22 2rmiA1 GLN 29 HB2 -0.01 0.07 0.03 -0.04 2.15 2.21 2rmiA1 GLN 29 HB3 -0.04 -0.03 -0.01 -0.04 2.02 1.91 2rmiA1 GLN 29 HG2 -0.03 0.01 0.03 -0.04 2.40 2.37 2rmiA1 GLN 29 HG3 -0.03 -0.04 -0.05 -0.04 2.39 2.23 2rmiA1 GLN 29 HE21 -0.05 -0.03 -0.06 -0.04 6.97 6.79 2rmiA1 GLN 29 HE22 -0.09 0.01 -0.04 -0.04 7.69 7.53 2rmiA1 GLU 30 H 0.02 0.26 -0.25 -0.55 8.60 8.08 2rmiA1 GLU 30 HA 0.04 0.03 0.52 -0.75 4.29 4.13 2rmiA1 GLU 30 HB2 0.02 0.09 0.25 -0.04 2.09 2.41 2rmiA1 GLU 30 HB3 0.02 -0.00 0.36 -0.04 1.99 2.33 2rmiA1 GLU 30 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.27 2rmiA1 GLU 30 HG3 0.02 -0.13 0.12 -0.04 2.34 2.32 2rmiA1 ALA 31 H 0.04 1.20 -0.02 -0.55 8.40 9.08 2rmiA1 ALA 31 HA 0.02 0.00 0.49 -0.75 4.34 4.11 2rmiA1 ALA 31 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 2rmiA1 HIS 32 H 0.13 0.34 -0.33 -0.55 8.41 8.01 2rmiA1 HIS 32 HA 0.00 0.03 0.37 -0.75 4.63 4.27 2rmiA1 HIS 32 HB2 0.00 -0.03 0.14 -0.04 3.26 3.34 2rmiA1 HIS 32 HB3 0.00 0.16 0.22 -0.04 3.20 3.54 2rmiA1 HIS 32 HD2 0.00 -0.02 0.04 -0.04 6.97 6.94 2rmiA1 HIS 32 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.64 2rmiA1 LYS 33 H 0.12 0.18 -0.63 -0.55 8.42 7.53 2rmiA1 LYS 33 HA 0.00 0.13 0.78 -0.75 4.32 4.48 2rmiA1 LYS 33 HB2 0.05 -0.06 0.06 -0.04 1.87 1.89 2rmiA1 LYS 33 HB3 0.15 0.03 0.06 -0.04 1.79 1.99 2rmiA1 LYS 33 HG2 0.05 -0.05 0.06 -0.04 1.46 1.48 2rmiA1 LYS 33 HG3 0.06 0.06 0.40 -0.04 1.46 1.94 2rmiA1 LYS 33 HD2 0.02 0.09 0.13 -0.04 1.69 1.89 2rmiA1 LYS 33 HD3 0.02 -0.07 -0.28 -0.04 1.68 1.31 2rmiA1 LYS 33 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2rmiA1 LYS 33 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2rmiA1 ASN 34 H 0.03 1.14 0.26 -0.55 8.53 9.41 2rmiA1 ASN 34 HA 0.00 -0.03 0.44 -0.75 4.76 4.42 2rmiA1 ASN 34 HB2 0.02 0.23 0.16 -0.04 2.88 3.25 2rmiA1 ASN 34 HB3 0.01 0.00 0.02 -0.04 2.79 2.78 2rmiA1 ASN 34 HD21 0.00 -0.02 0.06 -0.04 7.03 7.03 2rmiA1 ASN 34 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 2rmiA1 ARG 35 H -0.01 0.72 -0.12 -0.55 8.46 8.50 2rmiA1 ARG 35 HA -0.02 -0.01 0.31 -0.75 4.34 3.87 2rmiA1 ARG 35 HB2 -0.05 0.10 0.03 -0.04 1.90 1.93 2rmiA1 ARG 35 HB3 -0.04 -0.05 -0.00 -0.04 1.80 1.67 2rmiA1 ARG 35 HG2 -0.00 -0.08 0.06 -0.04 1.67 1.60 2rmiA1 ARG 35 HG3 -0.00 -0.03 -0.08 -0.04 1.67 1.52 2rmiA1 ARG 35 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.13 2rmiA1 ARG 35 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 2rmiA1 LYS 36 H -0.05 0.22 -0.73 -0.55 8.42 7.30 2rmiA1 LYS 36 HA -0.05 0.05 0.57 -0.75 4.32 4.14 2rmiA1 LYS 36 HB2 -0.04 0.13 0.21 -0.04 1.87 2.12 2rmiA1 LYS 36 HB3 -0.05 -0.08 0.06 -0.04 1.79 1.68 2rmiA1 LYS 36 HG2 -0.13 -0.08 0.05 -0.04 1.46 1.26 2rmiA1 LYS 36 HG3 -0.17 0.14 0.11 -0.04 1.46 1.50 2rmiA1 LYS 36 HD2 -0.33 0.21 0.15 -0.04 1.69 1.68 2rmiA1 LYS 36 HD3 -0.07 -0.07 0.12 -0.04 1.68 1.63 2rmiA1 LYS 36 HE2 -0.10 -0.03 0.03 -0.04 2.99 2.85 2rmiA1 LYS 36 HE3 -0.20 -0.01 0.03 -0.04 2.99 2.76 2rmiA1 LEU 37 H -0.02 0.56 0.08 -0.55 8.37 8.45 2rmiA1 LEU 37 HA -0.01 0.01 0.25 -0.75 4.35 3.85 2rmiA1 LEU 37 HB2 -0.00 0.10 0.18 -0.04 1.64 1.88 2rmiA1 LEU 37 HB3 -0.00 -0.06 0.14 -0.04 1.64 1.68 2rmiA1 LEU 37 HG -0.00 0.00 0.05 -0.04 1.64 1.65 2rmiA1 LEU 37 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 2rmiA1 LEU 37 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2rmiA1 GLU 39 H -0.01 0.70 0.09 -0.55 8.60 8.83 2rmiA1 GLU 39 HA -0.01 -0.08 0.33 -0.75 4.29 3.77 2rmiA1 GLU 39 HB2 -0.02 0.26 0.22 -0.04 2.09 2.51 2rmiA1 GLU 39 HB3 -0.01 -0.07 -0.07 -0.04 1.99 1.80 2rmiA1 GLU 39 HG2 -0.01 -0.03 0.12 -0.04 2.34 2.38 2rmiA1 GLU 39 HG3 -0.02 -0.01 0.09 -0.04 2.34 2.37 2rmiA1 ILE 40 H -0.01 0.22 -1.31 -0.55 8.25 6.60 2rmiA1 ILE 40 HA -0.01 0.09 0.65 -0.75 4.18 4.16 2rmiA1 ILE 40 HB -0.00 0.06 0.07 -0.04 1.89 1.98 2rmiA1 ILE 40 HG12 -0.01 -0.03 -0.03 -0.04 1.49 1.39 2rmiA1 ILE 40 HG13 -0.01 -0.04 -0.13 -0.04 1.21 1.00 2rmiA1 ILE 40 HG23 -0.00 -0.02 0.01 -0.04 0.93 0.88 2rmiA1 ILE 40 HD13 -0.01 0.04 -0.08 -0.04 0.88 0.79 2rmiA1 ILE 41 H -0.01 0.71 0.43 -0.55 8.25 8.84 2rmiA1 ILE 41 HA -0.00 0.19 0.72 -0.75 4.18 4.34 2rmiA1 ILE 41 HB -0.00 0.01 0.06 -0.04 1.89 1.92 2rmiA1 ILE 41 HG12 -0.00 -0.00 -0.10 -0.04 1.49 1.34 2rmiA1 ILE 41 HG13 -0.00 0.04 -0.04 -0.04 1.21 1.17 2rmiA1 ILE 41 HG23 -0.00 -0.02 0.03 -0.04 0.93 0.90 2rmiA1 ILE 41 HD13 -0.00 -0.03 0.03 -0.04 0.88 0.84