============================================================================= 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 -9.062 16.232 -0.420 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rm9A15 ASP 1 HA 0.02 0.03 0.21 -0.75 4.63 4.14 2rm9A15 ASP 1 HB3 0.03 0.04 -0.12 -0.04 2.70 2.61 2rm9A15 ASP 1 HB2 0.06 -0.06 0.06 -0.04 2.71 2.73 2rm9A15 LEU 2 H 0.01 0.11 0.03 -0.55 8.37 7.97 2rm9A15 LEU 2 HA -0.02 0.26 0.86 -0.75 4.35 4.70 2rm9A15 LEU 2 HB3 -0.04 0.03 -0.02 -0.04 1.64 1.57 2rm9A15 LEU 2 HG -0.12 -0.14 -0.06 -0.04 1.64 1.28 2rm9A15 LEU 2 HD13 -0.18 0.01 -0.09 -0.04 0.93 0.64 2rm9A15 LEU 2 HD23 -0.19 0.01 -0.02 -0.04 0.89 0.65 2rm9A15 LEU 2 HB2 -0.06 0.04 0.14 -0.04 1.64 1.73 2rm9A15 SER 3 H 0.00 0.20 -0.42 -0.55 8.46 7.70 2rm9A15 SER 3 HA 0.00 0.06 0.20 -0.75 4.49 4.00 2rm9A15 SER 3 HB3 -0.01 0.08 0.12 -0.04 3.93 4.08 2rm9A15 SER 3 HB2 -0.01 -0.00 -0.33 -0.04 3.95 3.56 2rm9A15 HIS 5 H 0.00 0.15 -0.07 -0.55 8.41 7.95 2rm9A15 HIS 5 HA 0.00 -0.09 0.01 -0.75 4.63 3.80 2rm9A15 HIS 5 HB3 0.00 0.02 0.10 -0.04 3.20 3.27 2rm9A15 HIS 5 HD2 0.00 -0.07 0.01 -0.04 6.97 6.87 2rm9A15 HIS 5 HE1 0.00 0.04 0.01 -0.04 7.75 7.75 2rm9A15 HIS 5 HB2 0.00 0.01 0.07 -0.04 3.26 3.30 2rm9A15 LEU 7 H 0.05 0.19 -0.12 -0.55 8.37 7.94 2rm9A15 LEU 7 HA 0.02 -0.06 0.43 -0.75 4.35 3.99 2rm9A15 LEU 7 HB3 0.02 0.00 0.12 -0.04 1.64 1.74 2rm9A15 LEU 7 HG 0.02 -0.00 0.08 -0.04 1.64 1.70 2rm9A15 LEU 7 HD13 0.01 -0.00 0.07 -0.04 0.93 0.97 2rm9A15 LEU 7 HD23 0.01 0.01 0.02 -0.04 0.89 0.88 2rm9A15 LEU 7 HB2 0.01 -0.02 0.10 -0.04 1.64 1.70 2rm9A15 ARG 8 H 0.03 0.27 -0.28 -0.55 8.46 7.92 2rm9A15 ARG 8 HA 0.04 0.24 0.84 -0.75 4.34 4.70 2rm9A15 ARG 8 HB3 0.11 0.04 -0.02 -0.04 1.80 1.89 2rm9A15 ARG 8 HG3 0.13 -0.03 -0.22 -0.04 1.67 1.52 2rm9A15 ARG 8 HD3 0.15 -0.02 -0.03 -0.04 3.22 3.28 2rm9A15 ARG 8 HB2 0.16 -0.07 0.05 -0.04 1.90 1.99 2rm9A15 ARG 8 HG2 0.06 0.23 -0.28 -0.04 1.67 1.65 2rm9A15 ARG 8 HD2 0.05 0.03 -0.01 -0.04 3.22 3.25 2rm9A15 LYS 9 H -0.04 0.19 0.05 -0.55 8.42 8.08 2rm9A15 LYS 9 HA -0.03 0.06 0.15 -0.75 4.32 3.75 2rm9A15 LYS 9 HB3 -0.07 0.06 0.11 -0.04 1.79 1.85 2rm9A15 LYS 9 HG3 -0.05 -0.00 0.10 -0.04 1.46 1.47 2rm9A15 LYS 9 HD3 -0.12 0.03 0.03 -0.04 1.68 1.59 2rm9A15 LYS 9 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2rm9A15 LYS 9 HB2 -0.16 0.02 0.15 -0.04 1.87 1.83 2rm9A15 LYS 9 HG2 -0.08 0.04 0.06 -0.04 1.46 1.44 2rm9A15 LYS 9 HD2 -0.06 -0.06 0.02 -0.04 1.69 1.55 2rm9A15 LYS 9 HE2 -0.03 -0.01 0.04 -0.04 2.99 2.95 2rm9A15 ILE 11 H 0.00 0.23 -0.08 -0.55 8.25 7.86 2rm9A15 ILE 11 HA 0.00 -0.11 0.28 -0.75 4.18 3.60 2rm9A15 ILE 11 HB 0.01 0.07 0.09 -0.04 1.89 2.02 2rm9A15 ILE 11 HG13 0.00 -0.05 0.04 -0.04 1.21 1.17 2rm9A15 ILE 11 HG23 0.00 -0.01 0.00 -0.04 0.93 0.89 2rm9A15 ILE 11 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.67 2rm9A15 ILE 11 HG12 0.01 -0.01 0.01 -0.04 1.49 1.45 2rm9A15 GLU 12 H 0.01 0.15 -0.02 -0.55 8.60 8.19 2rm9A15 GLU 12 HA 0.00 0.03 0.34 -0.75 4.29 3.91 2rm9A15 GLU 12 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 2rm9A15 GLU 12 HG3 0.01 0.05 -0.17 -0.04 2.34 2.19 2rm9A15 GLU 12 HB2 -0.00 0.12 -0.15 -0.04 2.09 2.02 2rm9A15 GLU 12 HG2 0.01 -0.01 0.02 -0.04 2.34 2.33 2rm9A15 ILE 13 H -0.00 0.19 0.25 -0.55 8.25 8.13 2rm9A15 ILE 13 HA -0.00 -0.01 0.41 -0.75 4.18 3.82 2rm9A15 ILE 13 HB -0.01 0.13 0.29 -0.04 1.89 2.26 2rm9A15 ILE 13 HG13 -0.01 0.02 0.10 -0.04 1.21 1.28 2rm9A15 ILE 13 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2rm9A15 ILE 13 HD13 -0.00 -0.00 0.05 -0.04 0.88 0.88 2rm9A15 ILE 13 HG12 -0.01 -0.05 0.16 -0.04 1.49 1.56 2rm9A15 GLU 14 H -0.00 0.48 0.07 -0.55 8.60 8.60 2rm9A15 GLU 14 HA -0.00 0.00 0.33 -0.75 4.29 3.87 2rm9A15 GLU 14 HB3 -0.00 -0.04 -0.09 -0.04 1.99 1.82 2rm9A15 GLU 14 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 2rm9A15 GLU 14 HB2 -0.00 0.14 0.13 -0.04 2.09 2.32 2rm9A15 GLU 14 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.34 2rm9A15 LYS 15 H 0.00 0.09 -0.70 -0.55 8.42 7.25 2rm9A15 LYS 15 HA 0.00 -0.07 0.28 -0.75 4.32 3.77 2rm9A15 LYS 15 HB3 0.00 0.05 -0.07 -0.04 1.79 1.73 2rm9A15 LYS 15 HG3 0.00 0.00 -0.06 -0.04 1.46 1.37 2rm9A15 LYS 15 HD3 0.00 -0.07 -0.11 -0.04 1.68 1.46 2rm9A15 LYS 15 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 2rm9A15 LYS 15 HB2 0.00 -0.09 -0.04 -0.04 1.87 1.70 2rm9A15 LYS 15 HG2 0.00 0.00 -0.03 -0.04 1.46 1.39 2rm9A15 LYS 15 HD2 0.00 -0.03 -0.11 -0.04 1.69 1.52 2rm9A15 LYS 15 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 2rm9A15 GLN 16 H 0.00 0.76 0.02 -0.55 8.47 8.71 2rm9A15 GLN 16 HA 0.00 -0.06 0.29 -0.75 4.36 3.83 2rm9A15 GLN 16 HB3 -0.00 0.01 -0.01 -0.04 2.02 1.97 2rm9A15 GLN 16 HG3 0.00 0.02 0.03 -0.04 2.39 2.40 2rm9A15 GLN 16 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 2rm9A15 GLN 16 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.58 2rm9A15 GLN 16 HB2 0.00 -0.00 -0.02 -0.04 2.15 2.09 2rm9A15 GLN 16 HG2 0.00 -0.04 -0.02 -0.04 2.40 2.30 2rm9A15 GLU 17 H -0.00 0.70 -0.18 -0.55 8.60 8.57 2rm9A15 GLU 17 HA -0.00 -0.01 0.52 -0.75 4.29 4.05 2rm9A15 GLU 17 HB3 -0.00 -0.04 0.00 -0.04 1.99 1.91 2rm9A15 GLU 17 HG3 -0.00 -0.05 0.00 -0.04 2.34 2.25 2rm9A15 GLU 17 HB2 -0.00 0.08 0.08 -0.04 2.09 2.20 2rm9A15 GLU 17 HG2 -0.00 -0.00 0.05 -0.04 2.34 2.34 2rm9A15 LYS 18 H -0.00 0.84 0.10 -0.55 8.42 8.81 2rm9A15 LYS 18 HA -0.00 -0.05 0.47 -0.75 4.32 3.99 2rm9A15 LYS 18 HB3 0.00 -0.05 0.14 -0.04 1.79 1.84 2rm9A15 LYS 18 HG3 -0.00 -0.04 0.11 -0.04 1.46 1.49 2rm9A15 LYS 18 HD3 -0.00 0.05 0.02 -0.04 1.68 1.70 2rm9A15 LYS 18 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2rm9A15 LYS 18 HB2 -0.00 0.12 0.19 -0.04 1.87 2.13 2rm9A15 LYS 18 HG2 0.00 -0.11 0.12 -0.04 1.46 1.42 2rm9A15 LYS 18 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 2rm9A15 LYS 18 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2rm9A15 GLU 19 H 0.00 0.04 0.12 -0.55 8.60 8.21 2rm9A15 GLU 19 HA 0.00 -0.07 0.34 -0.75 4.29 3.81 2rm9A15 GLU 19 HB3 0.00 -0.00 0.01 -0.04 1.99 1.95 2rm9A15 GLU 19 HG3 0.00 -0.01 -0.14 -0.04 2.34 2.15 2rm9A15 GLU 19 HB2 0.00 0.42 -0.07 -0.04 2.09 2.40 2rm9A15 GLU 19 HG2 0.00 -0.08 0.01 -0.04 2.34 2.22 2rm9A15 LYS 20 H 0.00 0.69 0.40 -0.55 8.42 8.95 2rm9A15 LYS 20 HA 0.00 -0.03 0.37 -0.75 4.32 3.91 2rm9A15 LYS 20 HB3 0.00 -0.07 0.08 -0.04 1.79 1.76 2rm9A15 LYS 20 HG3 0.00 0.31 0.18 -0.04 1.46 1.92 2rm9A15 LYS 20 HD3 0.00 -0.03 0.06 -0.04 1.68 1.68 2rm9A15 LYS 20 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 2rm9A15 LYS 20 HB2 0.00 0.11 0.16 -0.04 1.87 2.10 2rm9A15 LYS 20 HG2 0.00 -0.13 0.16 -0.04 1.46 1.45 2rm9A15 LYS 20 HD2 0.00 -0.01 0.07 -0.04 1.69 1.71 2rm9A15 LYS 20 HE2 0.00 -0.02 0.06 -0.04 2.99 2.99 2rm9A15 GLN 21 H 0.00 0.21 -0.35 -0.55 8.47 7.78 2rm9A15 GLN 21 HA 0.00 0.12 0.54 -0.75 4.36 4.27 2rm9A15 GLN 21 HB3 -0.00 -0.05 -0.04 -0.04 2.02 1.89 2rm9A15 GLN 21 HG3 -0.00 0.01 -0.04 -0.04 2.39 2.32 2rm9A15 GLN 21 HE21 -0.00 -0.06 -0.02 -0.04 6.97 6.85 2rm9A15 GLN 21 HE22 -0.00 0.08 0.08 -0.04 7.69 7.80 2rm9A15 GLN 21 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.11 2rm9A15 GLN 21 HG2 -0.00 -0.03 0.00 -0.04 2.40 2.33 2rm9A15 GLN 22 H 0.00 -0.11 -0.42 -0.55 8.47 7.40 2rm9A15 GLN 22 HA 0.00 0.02 0.37 -0.75 4.36 4.00 2rm9A15 GLN 22 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 2rm9A15 GLN 22 HG3 0.00 -0.14 0.16 -0.04 2.39 2.36 2rm9A15 GLN 22 HE21 0.00 -0.01 -0.07 -0.04 6.97 6.85 2rm9A15 GLN 22 HE22 -0.00 0.06 -0.03 -0.04 7.69 7.68 2rm9A15 GLN 22 HB2 0.00 -0.19 0.17 -0.04 2.15 2.09 2rm9A15 GLN 22 HG2 0.00 0.05 0.09 -0.04 2.40 2.50 2rm9A15 ALA 23 H 0.00 0.12 0.15 -0.55 8.40 8.13 2rm9A15 ALA 23 HA 0.00 0.01 0.48 -0.75 4.34 4.07 2rm9A15 ALA 23 HB3 0.00 0.09 -0.10 -0.04 1.41 1.35 2rm9A15 GLU 24 H 0.00 1.09 0.06 -0.55 8.60 9.21 2rm9A15 GLU 24 HA 0.00 0.03 0.48 -0.75 4.29 4.04 2rm9A15 GLU 24 HB2 0.00 0.31 0.13 -0.04 2.09 2.49 2rm9A15 GLU 24 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 2rm9A15 GLU 24 HG2 0.00 -0.05 0.05 -0.04 2.34 2.29 2rm9A15 GLU 24 HG3 0.00 0.04 0.07 -0.04 2.34 2.41 2rm9A15 ASN 25 H 0.00 -0.11 -0.72 -0.55 8.53 7.15 2rm9A15 ASN 25 HA 0.00 0.27 0.90 -0.75 4.76 5.17 2rm9A15 ASN 25 HB3 0.00 -0.07 -0.08 -0.04 2.79 2.60 2rm9A15 ASN 25 HD21 -0.00 0.51 0.03 -0.04 7.03 7.53 2rm9A15 ASN 25 HD22 -0.00 -0.06 -0.02 -0.04 7.74 7.62 2rm9A15 ASN 25 HB2 0.00 0.20 0.01 -0.04 2.88 3.04 2rm9A15 ASN 26 H 0.00 0.09 -0.26 -0.55 8.53 7.81 2rm9A15 ASN 26 HA 0.00 0.15 0.54 -0.75 4.76 4.70 2rm9A15 ASN 26 HB3 0.00 0.07 0.01 -0.04 2.79 2.83 2rm9A15 ASN 26 HD21 0.00 0.03 0.04 -0.04 7.03 7.07 2rm9A15 ASN 26 HD22 0.00 0.06 0.04 -0.04 7.74 7.80 2rm9A15 ASN 26 HB2 0.00 0.08 0.29 -0.04 2.88 3.20 2rm9A15 LYS 27 H 0.00 0.47 0.03 -0.55 8.42 8.37 2rm9A15 LYS 27 HA 0.00 0.03 0.33 -0.75 4.32 3.93 2rm9A15 LYS 27 HB2 0.00 0.03 0.06 -0.04 1.87 1.91 2rm9A15 LYS 27 HB3 0.00 0.04 0.11 -0.04 1.79 1.91 2rm9A15 LYS 27 HG2 0.00 0.00 -0.30 -0.04 1.46 1.13 2rm9A15 LYS 27 HG3 0.00 0.02 -0.12 -0.04 1.46 1.32 2rm9A15 LYS 27 HD2 0.00 0.11 0.10 -0.04 1.69 1.86 2rm9A15 LYS 27 HD3 0.00 0.18 -0.02 -0.04 1.68 1.79 2rm9A15 LYS 27 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2rm9A15 LYS 27 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.91 2rm9A15 LEU 28 H 0.00 0.03 -1.10 -0.55 8.37 6.75 2rm9A15 LEU 28 HA 0.00 0.09 0.41 -0.75 4.35 4.10 2rm9A15 LEU 28 HB3 0.00 -0.01 0.05 -0.04 1.64 1.63 2rm9A15 LEU 28 HG 0.00 -0.15 -0.13 -0.04 1.64 1.32 2rm9A15 LEU 28 HD13 0.00 0.04 0.10 -0.04 0.93 1.03 2rm9A15 LEU 28 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2rm9A15 LEU 28 HB2 0.00 0.18 0.00 -0.04 1.64 1.78 2rm9A15 LEU 29 H 0.00 0.39 -0.12 -0.55 8.37 8.09 2rm9A15 LEU 29 HA 0.00 0.13 0.65 -0.75 4.35 4.37 2rm9A15 LEU 29 HB3 0.00 -0.03 0.07 -0.04 1.64 1.64 2rm9A15 LEU 29 HG 0.00 0.26 0.23 -0.04 1.64 2.09 2rm9A15 LEU 29 HD13 0.00 -0.04 0.01 -0.04 0.93 0.86 2rm9A15 LEU 29 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 2rm9A15 LEU 29 HB2 0.00 -0.02 0.16 -0.04 1.64 1.74 2rm9A15 LEU 30 H 0.00 0.64 0.09 -0.55 8.37 8.55 2rm9A15 LEU 30 HA 0.00 -0.01 0.31 -0.75 4.35 3.89 2rm9A15 LEU 30 HB3 0.00 0.06 -0.10 -0.04 1.64 1.55 2rm9A15 LEU 30 HG 0.00 -0.01 0.01 -0.04 1.64 1.61 2rm9A15 LEU 30 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2rm9A15 LEU 30 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 2rm9A15 LEU 30 HB2 0.00 -0.01 -0.01 -0.04 1.64 1.57 2rm9A15 ASP 31 H 0.00 0.32 -0.63 -0.55 8.40 7.54 2rm9A15 ASP 31 HA 0.00 -0.02 0.13 -0.75 4.63 3.98 2rm9A15 ASP 31 HB3 0.00 0.15 0.02 -0.04 2.70 2.83 2rm9A15 ASP 31 HB2 0.00 0.20 0.12 -0.04 2.71 2.98 2rm9A15 ILE 33 H 0.00 0.40 -0.01 -0.55 8.25 8.09 2rm9A15 ILE 33 HA 0.00 -0.11 0.13 -0.75 4.18 3.45 2rm9A15 ILE 33 HB 0.00 0.05 0.04 -0.04 1.89 1.93 2rm9A15 ILE 33 HG13 0.00 0.01 0.04 -0.04 1.21 1.22 2rm9A15 ILE 33 HG23 0.00 -0.04 0.01 -0.04 0.93 0.87 2rm9A15 ILE 33 HD13 0.00 0.03 -0.18 -0.04 0.88 0.70 2rm9A15 ILE 33 HG12 0.00 -0.08 0.00 -0.04 1.49 1.38