============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 4 0.900 -12.165 14.426 -0.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rm9A7 ASP 1 HA -0.02 0.02 0.20 -0.75 4.63 4.07 2rm9A7 ASP 1 HB3 -0.00 0.04 -0.14 -0.04 2.70 2.55 2rm9A7 ASP 1 HB2 0.00 -0.04 0.04 -0.04 2.71 2.67 2rm9A7 LEU 2 H 0.03 0.06 0.06 -0.55 8.37 7.98 2rm9A7 LEU 2 HA -0.04 0.04 0.35 -0.75 4.35 3.95 2rm9A7 LEU 2 HB3 -0.02 0.29 0.15 -0.04 1.64 2.01 2rm9A7 LEU 2 HG 0.02 -0.05 -0.16 -0.04 1.64 1.41 2rm9A7 LEU 2 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 2rm9A7 LEU 2 HD23 -0.00 0.01 -0.14 -0.04 0.89 0.72 2rm9A7 LEU 2 HB2 0.02 -0.02 0.20 -0.04 1.64 1.79 2rm9A7 SER 3 H 0.19 0.06 0.14 -0.55 8.46 8.30 2rm9A7 SER 3 HA 0.10 0.14 0.25 -0.75 4.49 4.23 2rm9A7 SER 3 HB3 0.03 0.01 0.12 -0.04 3.93 4.05 2rm9A7 SER 3 HB2 0.05 -0.03 -0.30 -0.04 3.95 3.63 2rm9A7 HIS 5 H 0.33 0.11 0.08 -0.55 8.41 8.38 2rm9A7 HIS 5 HA 0.00 -0.01 0.19 -0.75 4.63 4.05 2rm9A7 HIS 5 HB3 0.00 0.06 0.06 -0.04 3.20 3.27 2rm9A7 HIS 5 HD2 0.00 0.01 -0.01 -0.04 6.97 6.92 2rm9A7 HIS 5 HE1 0.00 0.07 -0.20 -0.04 7.75 7.57 2rm9A7 HIS 5 HB2 0.00 0.02 0.07 -0.04 3.26 3.31 2rm9A7 LEU 7 H -0.06 0.15 0.55 -0.55 8.37 8.47 2rm9A7 LEU 7 HA -0.04 -0.04 0.30 -0.75 4.35 3.82 2rm9A7 LEU 7 HB3 -0.01 -0.04 0.13 -0.04 1.64 1.68 2rm9A7 LEU 7 HG -0.04 0.06 0.18 -0.04 1.64 1.80 2rm9A7 LEU 7 HD13 -0.00 -0.03 0.07 -0.04 0.93 0.93 2rm9A7 LEU 7 HD23 -0.02 -0.01 0.07 -0.04 0.89 0.89 2rm9A7 LEU 7 HB2 -0.01 -0.01 -0.00 -0.04 1.64 1.58 2rm9A7 ARG 8 H -0.03 0.21 -2.21 -0.55 8.46 5.88 2rm9A7 ARG 8 HA 0.00 0.16 0.66 -0.75 4.34 4.41 2rm9A7 ARG 8 HB3 0.02 0.02 -0.07 -0.04 1.80 1.73 2rm9A7 ARG 8 HG3 0.04 0.02 -0.05 -0.04 1.67 1.64 2rm9A7 ARG 8 HD3 0.02 0.03 -0.04 -0.04 3.22 3.18 2rm9A7 ARG 8 HB2 0.03 0.03 0.08 -0.04 1.90 1.99 2rm9A7 ARG 8 HG2 0.02 0.01 -0.18 -0.04 1.67 1.48 2rm9A7 ARG 8 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.13 2rm9A7 LYS 9 H -0.02 0.34 0.14 -0.55 8.42 8.33 2rm9A7 LYS 9 HA -0.00 0.02 0.15 -0.75 4.32 3.74 2rm9A7 LYS 9 HB3 -0.03 0.04 0.10 -0.04 1.79 1.86 2rm9A7 LYS 9 HG3 -0.01 -0.01 0.09 -0.04 1.46 1.49 2rm9A7 LYS 9 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 2rm9A7 LYS 9 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2rm9A7 LYS 9 HB2 -0.02 0.08 0.18 -0.04 1.87 2.07 2rm9A7 LYS 9 HG2 -0.01 0.03 0.06 -0.04 1.46 1.50 2rm9A7 LYS 9 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 2rm9A7 LYS 9 HE2 0.00 0.00 0.04 -0.04 2.99 3.00 2rm9A7 ILE 11 H -0.01 0.33 -0.04 -0.55 8.25 7.98 2rm9A7 ILE 11 HA -0.00 -0.12 0.30 -0.75 4.18 3.60 2rm9A7 ILE 11 HB -0.00 0.05 0.19 -0.04 1.89 2.08 2rm9A7 ILE 11 HG13 -0.01 -0.01 0.15 -0.04 1.21 1.30 2rm9A7 ILE 11 HG23 -0.00 -0.03 0.03 -0.04 0.93 0.89 2rm9A7 ILE 11 HD13 -0.00 -0.01 0.19 -0.04 0.88 1.02 2rm9A7 ILE 11 HG12 -0.00 -0.07 0.08 -0.04 1.49 1.46 2rm9A7 GLU 12 H 0.00 0.14 0.01 -0.55 8.60 8.20 2rm9A7 GLU 12 HA 0.00 0.03 0.34 -0.75 4.29 3.90 2rm9A7 GLU 12 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 2rm9A7 GLU 12 HG3 0.00 0.04 -0.16 -0.04 2.34 2.19 2rm9A7 GLU 12 HB2 0.00 0.14 -0.17 -0.04 2.09 2.03 2rm9A7 GLU 12 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 2rm9A7 ILE 13 H -0.00 0.19 0.25 -0.55 8.25 8.14 2rm9A7 ILE 13 HA -0.00 -0.02 0.43 -0.75 4.18 3.83 2rm9A7 ILE 13 HB -0.00 0.15 0.30 -0.04 1.89 2.29 2rm9A7 ILE 13 HG13 -0.00 0.02 0.10 -0.04 1.21 1.29 2rm9A7 ILE 13 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2rm9A7 ILE 13 HD13 -0.00 -0.01 0.06 -0.04 0.88 0.90 2rm9A7 ILE 13 HG12 -0.00 -0.04 0.16 -0.04 1.49 1.57 2rm9A7 GLU 14 H -0.00 0.46 0.10 -0.55 8.60 8.61 2rm9A7 GLU 14 HA -0.00 -0.01 0.33 -0.75 4.29 3.85 2rm9A7 GLU 14 HB3 -0.00 -0.04 -0.05 -0.04 1.99 1.85 2rm9A7 GLU 14 HG3 -0.01 0.07 0.05 -0.04 2.34 2.41 2rm9A7 GLU 14 HB2 -0.00 0.06 0.11 -0.04 2.09 2.21 2rm9A7 GLU 14 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.32 2rm9A7 LYS 15 H -0.00 0.11 -0.75 -0.55 8.42 7.22 2rm9A7 LYS 15 HA -0.00 -0.07 0.28 -0.75 4.32 3.78 2rm9A7 LYS 15 HB3 0.00 0.04 -0.07 -0.04 1.79 1.72 2rm9A7 LYS 15 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.38 2rm9A7 LYS 15 HD3 -0.00 -0.06 -0.10 -0.04 1.68 1.48 2rm9A7 LYS 15 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2rm9A7 LYS 15 HB2 -0.00 -0.10 -0.05 -0.04 1.87 1.67 2rm9A7 LYS 15 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 2rm9A7 LYS 15 HD2 -0.00 -0.02 -0.11 -0.04 1.69 1.52 2rm9A7 LYS 15 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2rm9A7 GLN 16 H -0.00 0.83 0.03 -0.55 8.47 8.79 2rm9A7 GLN 16 HA 0.00 -0.05 0.30 -0.75 4.36 3.85 2rm9A7 GLN 16 HB3 0.00 -0.01 0.00 -0.04 2.02 1.97 2rm9A7 GLN 16 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 2rm9A7 GLN 16 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 2rm9A7 GLN 16 HE22 0.00 -0.06 -0.05 -0.04 7.69 7.54 2rm9A7 GLN 16 HB2 0.00 0.01 0.07 -0.04 2.15 2.19 2rm9A7 GLN 16 HG2 0.00 -0.04 -0.02 -0.04 2.40 2.31 2rm9A7 GLU 17 H -0.00 0.64 -0.04 -0.55 8.60 8.65 2rm9A7 GLU 17 HA -0.00 -0.02 0.46 -0.75 4.29 3.98 2rm9A7 GLU 17 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.90 2rm9A7 GLU 17 HG3 -0.00 0.01 0.07 -0.04 2.34 2.38 2rm9A7 GLU 17 HB2 -0.00 0.05 0.07 -0.04 2.09 2.17 2rm9A7 GLU 17 HG2 -0.00 -0.04 0.00 -0.04 2.34 2.26 2rm9A7 LYS 18 H -0.00 0.68 -0.02 -0.55 8.42 8.53 2rm9A7 LYS 18 HA -0.00 -0.06 0.46 -0.75 4.32 3.96 2rm9A7 LYS 18 HB3 -0.00 -0.25 0.20 -0.04 1.79 1.70 2rm9A7 LYS 18 HG3 -0.00 -0.10 0.07 -0.04 1.46 1.38 2rm9A7 LYS 18 HD3 -0.00 -0.08 0.03 -0.04 1.68 1.59 2rm9A7 LYS 18 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2rm9A7 LYS 18 HB2 -0.00 0.07 0.15 -0.04 1.87 2.06 2rm9A7 LYS 18 HG2 -0.00 -0.05 0.14 -0.04 1.46 1.51 2rm9A7 LYS 18 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 2rm9A7 LYS 18 HE2 -0.00 0.00 -0.14 -0.04 2.99 2.81 2rm9A7 GLU 19 H -0.00 0.03 0.11 -0.55 8.60 8.19 2rm9A7 GLU 19 HA -0.00 -0.08 0.37 -0.75 4.29 3.83 2rm9A7 GLU 19 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.95 2rm9A7 GLU 19 HG3 -0.00 -0.01 -0.09 -0.04 2.34 2.20 2rm9A7 GLU 19 HB2 -0.00 0.52 -0.09 -0.04 2.09 2.48 2rm9A7 GLU 19 HG2 -0.00 -0.09 0.03 -0.04 2.34 2.23 2rm9A7 LYS 20 H -0.00 0.77 0.39 -0.55 8.42 9.02 2rm9A7 LYS 20 HA -0.00 -0.03 0.37 -0.75 4.32 3.91 2rm9A7 LYS 20 HB3 -0.00 -0.07 0.06 -0.04 1.79 1.74 2rm9A7 LYS 20 HG3 0.00 -0.11 0.13 -0.04 1.46 1.44 2rm9A7 LYS 20 HD3 -0.00 -0.02 0.20 -0.04 1.68 1.82 2rm9A7 LYS 20 HE3 0.00 -0.05 0.10 -0.04 2.99 3.00 2rm9A7 LYS 20 HB2 -0.00 0.14 0.20 -0.04 1.87 2.17 2rm9A7 LYS 20 HG2 0.00 -0.09 0.09 -0.04 1.46 1.43 2rm9A7 LYS 20 HD2 -0.00 0.39 0.25 -0.04 1.69 2.29 2rm9A7 LYS 20 HE2 0.00 -0.14 0.07 -0.04 2.99 2.87 2rm9A7 GLN 21 H -0.00 0.22 -0.25 -0.55 8.47 7.89 2rm9A7 GLN 21 HA -0.00 0.08 0.42 -0.75 4.36 4.10 2rm9A7 GLN 21 HB3 -0.00 -0.06 -0.08 -0.04 2.02 1.84 2rm9A7 GLN 21 HG3 -0.00 0.01 -0.00 -0.04 2.39 2.35 2rm9A7 GLN 21 HE21 -0.00 0.06 0.12 -0.04 6.97 7.11 2rm9A7 GLN 21 HE22 -0.00 -0.00 0.04 -0.04 7.69 7.69 2rm9A7 GLN 21 HB2 -0.00 -0.03 0.03 -0.04 2.15 2.12 2rm9A7 GLN 21 HG2 -0.00 -0.02 0.00 -0.04 2.40 2.34 2rm9A7 GLN 22 H -0.00 -0.09 -0.40 -0.55 8.47 7.43 2rm9A7 GLN 22 HA -0.00 -0.05 0.26 -0.75 4.36 3.82 2rm9A7 GLN 22 HB3 -0.00 0.08 0.05 -0.04 2.02 2.11 2rm9A7 GLN 22 HG3 -0.00 -0.08 0.11 -0.04 2.39 2.38 2rm9A7 GLN 22 HE21 -0.00 -0.02 -0.07 -0.04 6.97 6.84 2rm9A7 GLN 22 HE22 -0.00 0.06 -0.01 -0.04 7.69 7.70 2rm9A7 GLN 22 HB2 -0.00 -0.18 0.17 -0.04 2.15 2.10 2rm9A7 GLN 22 HG2 -0.00 0.04 0.08 -0.04 2.40 2.48 2rm9A7 ALA 23 H -0.00 0.11 0.16 -0.55 8.40 8.13 2rm9A7 ALA 23 HA -0.00 0.00 0.49 -0.75 4.34 4.08 2rm9A7 ALA 23 HB3 -0.00 0.08 -0.08 -0.04 1.41 1.37 2rm9A7 GLU 24 H -0.00 1.00 0.31 -0.55 8.60 9.37 2rm9A7 GLU 24 HA -0.00 0.00 0.48 -0.75 4.29 4.02 2rm9A7 GLU 24 HB2 -0.00 0.18 0.23 -0.04 2.09 2.46 2rm9A7 GLU 24 HB3 -0.00 0.04 0.07 -0.04 1.99 2.06 2rm9A7 GLU 24 HG2 -0.00 0.02 0.08 -0.04 2.34 2.40 2rm9A7 GLU 24 HG3 -0.00 -0.03 0.12 -0.04 2.34 2.39 2rm9A7 ASN 25 H -0.00 -0.06 -0.78 -0.55 8.53 7.14 2rm9A7 ASN 25 HA -0.00 0.26 0.89 -0.75 4.76 5.15 2rm9A7 ASN 25 HB3 -0.00 -0.06 -0.13 -0.04 2.79 2.55 2rm9A7 ASN 25 HD21 -0.00 0.33 -0.10 -0.04 7.03 7.22 2rm9A7 ASN 25 HD22 -0.00 -0.03 -0.06 -0.04 7.74 7.61 2rm9A7 ASN 25 HB2 -0.00 0.17 -0.24 -0.04 2.88 2.77 2rm9A7 ASN 26 H -0.00 0.14 -0.26 -0.55 8.53 7.86 2rm9A7 ASN 26 HA -0.00 0.15 0.55 -0.75 4.76 4.70 2rm9A7 ASN 26 HB3 -0.00 0.07 0.01 -0.04 2.79 2.83 2rm9A7 ASN 26 HD21 -0.00 0.03 0.04 -0.04 7.03 7.07 2rm9A7 ASN 26 HD22 -0.00 0.06 0.04 -0.04 7.74 7.80 2rm9A7 ASN 26 HB2 -0.00 0.06 0.30 -0.04 2.88 3.20 2rm9A7 LYS 27 H -0.00 0.51 0.06 -0.55 8.42 8.43 2rm9A7 LYS 27 HA -0.00 0.04 0.35 -0.75 4.32 3.95 2rm9A7 LYS 27 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 2rm9A7 LYS 27 HB3 -0.00 0.04 0.12 -0.04 1.79 1.91 2rm9A7 LYS 27 HG2 -0.00 0.00 -0.28 -0.04 1.46 1.14 2rm9A7 LYS 27 HG3 -0.00 0.01 -0.11 -0.04 1.46 1.32 2rm9A7 LYS 27 HD2 -0.00 0.15 0.11 -0.04 1.69 1.91 2rm9A7 LYS 27 HD3 -0.00 0.22 0.01 -0.04 1.68 1.86 2rm9A7 LYS 27 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2rm9A7 LYS 27 HE3 -0.00 -0.03 -0.00 -0.04 2.99 2.92 2rm9A7 LEU 28 H -0.00 0.04 -1.07 -0.55 8.37 6.80 2rm9A7 LEU 28 HA -0.00 0.09 0.44 -0.75 4.35 4.13 2rm9A7 LEU 28 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.63 2rm9A7 LEU 28 HG -0.00 -0.14 -0.13 -0.04 1.64 1.33 2rm9A7 LEU 28 HD13 -0.00 0.04 0.09 -0.04 0.93 1.02 2rm9A7 LEU 28 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 2rm9A7 LEU 28 HB2 -0.00 0.16 -0.00 -0.04 1.64 1.76 2rm9A7 LEU 29 H -0.00 0.30 -0.12 -0.55 8.37 8.01 2rm9A7 LEU 29 HA -0.00 0.10 0.57 -0.75 4.35 4.27 2rm9A7 LEU 29 HB3 -0.00 0.05 0.19 -0.04 1.64 1.84 2rm9A7 LEU 29 HG -0.00 0.11 0.09 -0.04 1.64 1.80 2rm9A7 LEU 29 HD13 -0.00 -0.01 -0.28 -0.04 0.93 0.60 2rm9A7 LEU 29 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.85 2rm9A7 LEU 29 HB2 -0.00 -0.03 0.10 -0.04 1.64 1.67 2rm9A7 LEU 30 H -0.00 0.60 -0.01 -0.55 8.37 8.41 2rm9A7 LEU 30 HA -0.00 0.00 0.34 -0.75 4.35 3.94 2rm9A7 LEU 30 HB3 -0.00 0.05 -0.10 -0.04 1.64 1.55 2rm9A7 LEU 30 HG -0.00 -0.01 -0.00 -0.04 1.64 1.59 2rm9A7 LEU 30 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 2rm9A7 LEU 30 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 2rm9A7 LEU 30 HB2 -0.00 -0.01 0.02 -0.04 1.64 1.61 2rm9A7 ASP 31 H -0.00 0.38 -0.46 -0.55 8.40 7.77 2rm9A7 ASP 31 HA -0.00 -0.01 0.14 -0.75 4.63 4.00 2rm9A7 ASP 31 HB3 -0.00 0.18 0.06 -0.04 2.70 2.90 2rm9A7 ASP 31 HB2 -0.00 0.13 0.14 -0.04 2.71 2.94 2rm9A7 ILE 33 H -0.00 0.49 -0.01 -0.55 8.25 8.18 2rm9A7 ILE 33 HA -0.00 -0.12 0.15 -0.75 4.18 3.46 2rm9A7 ILE 33 HB -0.00 0.06 0.07 -0.04 1.89 1.97 2rm9A7 ILE 33 HG13 -0.00 -0.12 -0.02 -0.04 1.21 1.03 2rm9A7 ILE 33 HG23 -0.00 -0.04 0.02 -0.04 0.93 0.87 2rm9A7 ILE 33 HD13 -0.00 -0.03 0.04 -0.04 0.88 0.85 2rm9A7 ILE 33 HG12 -0.00 0.27 0.06 -0.04 1.49 1.77