============================================================================= 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 -10.076 15.801 -0.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rm9A1 ASP 1 HA 0.02 0.02 0.20 -0.75 4.63 4.11 2rm9A1 ASP 1 HB3 0.01 0.04 -0.14 -0.04 2.70 2.57 2rm9A1 ASP 1 HB2 0.01 -0.04 0.04 -0.04 2.71 2.68 2rm9A1 LEU 2 H 0.02 0.02 0.10 -0.55 8.37 7.97 2rm9A1 LEU 2 HA 0.01 0.06 0.34 -0.75 4.35 4.00 2rm9A1 LEU 2 HB3 0.00 0.28 0.09 -0.04 1.64 1.98 2rm9A1 LEU 2 HG 0.01 -0.06 -0.18 -0.04 1.64 1.37 2rm9A1 LEU 2 HD13 0.00 -0.00 0.02 -0.04 0.93 0.92 2rm9A1 LEU 2 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 2rm9A1 LEU 2 HB2 0.00 -0.02 0.20 -0.04 1.64 1.78 2rm9A1 SER 3 H 0.04 0.04 0.14 -0.55 8.46 8.13 2rm9A1 SER 3 HA 0.02 0.15 0.27 -0.75 4.49 4.18 2rm9A1 SER 3 HB3 0.02 0.00 0.04 -0.04 3.93 3.95 2rm9A1 SER 3 HB2 0.01 0.14 -0.37 -0.04 3.95 3.70 2rm9A1 HIS 5 H 0.13 0.18 0.04 -0.55 8.41 8.21 2rm9A1 HIS 5 HA 0.00 -0.06 0.12 -0.75 4.63 3.94 2rm9A1 HIS 5 HB3 0.00 0.04 -0.04 -0.04 3.20 3.15 2rm9A1 HIS 5 HD2 0.00 0.04 0.01 -0.04 6.97 6.97 2rm9A1 HIS 5 HE1 0.00 0.02 0.02 -0.04 7.75 7.74 2rm9A1 HIS 5 HB2 0.00 0.07 0.03 -0.04 3.26 3.33 2rm9A1 LEU 7 H 0.01 0.14 0.28 -0.55 8.37 8.25 2rm9A1 LEU 7 HA -0.01 -0.07 0.36 -0.75 4.35 3.88 2rm9A1 LEU 7 HB3 0.00 0.03 0.16 -0.04 1.64 1.80 2rm9A1 LEU 7 HG -0.00 -0.00 -0.02 -0.04 1.64 1.57 2rm9A1 LEU 7 HD13 -0.00 -0.02 0.07 -0.04 0.93 0.94 2rm9A1 LEU 7 HD23 0.01 0.06 0.08 -0.04 0.89 0.99 2rm9A1 LEU 7 HB2 -0.00 -0.04 0.16 -0.04 1.64 1.71 2rm9A1 ARG 8 H -0.08 0.24 -0.62 -0.55 8.46 7.45 2rm9A1 ARG 8 HA -0.05 0.23 0.83 -0.75 4.34 4.60 2rm9A1 ARG 8 HB3 -0.15 0.04 -0.09 -0.04 1.80 1.57 2rm9A1 ARG 8 HG3 -0.04 0.03 -0.04 -0.04 1.67 1.58 2rm9A1 ARG 8 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 2rm9A1 ARG 8 HB2 -0.26 0.01 0.00 -0.04 1.90 1.61 2rm9A1 ARG 8 HG2 -0.03 0.04 -0.23 -0.04 1.67 1.40 2rm9A1 ARG 8 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.11 2rm9A1 LYS 9 H -0.12 0.11 0.02 -0.55 8.42 7.88 2rm9A1 LYS 9 HA -0.07 0.14 0.32 -0.75 4.32 3.96 2rm9A1 LYS 9 HB3 -0.07 0.03 0.14 -0.04 1.79 1.85 2rm9A1 LYS 9 HG3 -0.02 0.03 0.05 -0.04 1.46 1.48 2rm9A1 LYS 9 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 2rm9A1 LYS 9 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 2rm9A1 LYS 9 HB2 -0.08 0.04 0.06 -0.04 1.87 1.86 2rm9A1 LYS 9 HG2 -0.03 -0.01 0.10 -0.04 1.46 1.49 2rm9A1 LYS 9 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 2rm9A1 LYS 9 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 2rm9A1 ILE 11 H -0.02 0.16 -0.33 -0.55 8.25 7.51 2rm9A1 ILE 11 HA -0.01 -0.07 0.20 -0.75 4.18 3.55 2rm9A1 ILE 11 HB -0.02 0.06 0.09 -0.04 1.89 1.98 2rm9A1 ILE 11 HG13 -0.01 -0.01 0.04 -0.04 1.21 1.19 2rm9A1 ILE 11 HG23 -0.01 0.00 -0.01 -0.04 0.93 0.87 2rm9A1 ILE 11 HD13 -0.01 0.00 0.10 -0.04 0.88 0.93 2rm9A1 ILE 11 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.43 2rm9A1 GLU 12 H -0.02 0.17 -0.01 -0.55 8.60 8.20 2rm9A1 GLU 12 HA -0.01 0.04 0.35 -0.75 4.29 3.90 2rm9A1 GLU 12 HB3 -0.02 0.00 0.11 -0.04 1.99 2.04 2rm9A1 GLU 12 HG3 -0.03 0.22 0.02 -0.04 2.34 2.50 2rm9A1 GLU 12 HB2 -0.03 0.13 -0.16 -0.04 2.09 1.99 2rm9A1 GLU 12 HG2 -0.02 -0.04 0.08 -0.04 2.34 2.31 2rm9A1 ILE 13 H -0.02 0.20 0.24 -0.55 8.25 8.12 2rm9A1 ILE 13 HA -0.01 -0.01 0.42 -0.75 4.18 3.83 2rm9A1 ILE 13 HB -0.01 0.13 0.29 -0.04 1.89 2.26 2rm9A1 ILE 13 HG13 -0.01 0.03 0.09 -0.04 1.21 1.28 2rm9A1 ILE 13 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.80 2rm9A1 ILE 13 HD13 -0.01 -0.00 0.06 -0.04 0.88 0.88 2rm9A1 ILE 13 HG12 -0.01 -0.02 0.15 -0.04 1.49 1.56 2rm9A1 GLU 14 H -0.01 0.39 0.08 -0.55 8.60 8.51 2rm9A1 GLU 14 HA -0.01 -0.00 0.32 -0.75 4.29 3.84 2rm9A1 GLU 14 HB3 -0.01 -0.03 -0.08 -0.04 1.99 1.83 2rm9A1 GLU 14 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 2rm9A1 GLU 14 HB2 -0.01 0.07 0.08 -0.04 2.09 2.19 2rm9A1 GLU 14 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.33 2rm9A1 LYS 15 H -0.01 0.14 -0.86 -0.55 8.42 7.14 2rm9A1 LYS 15 HA -0.01 -0.06 0.33 -0.75 4.32 3.83 2rm9A1 LYS 15 HB3 -0.01 0.03 -0.08 -0.04 1.79 1.70 2rm9A1 LYS 15 HG3 -0.01 -0.00 -0.05 -0.04 1.46 1.36 2rm9A1 LYS 15 HD3 -0.01 -0.08 -0.14 -0.04 1.68 1.41 2rm9A1 LYS 15 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 2rm9A1 LYS 15 HB2 -0.01 -0.09 -0.07 -0.04 1.87 1.66 2rm9A1 LYS 15 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.37 2rm9A1 LYS 15 HD2 -0.01 -0.01 -0.14 -0.04 1.69 1.50 2rm9A1 LYS 15 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2rm9A1 GLN 16 H -0.01 0.81 0.08 -0.55 8.47 8.80 2rm9A1 GLN 16 HA -0.01 -0.05 0.30 -0.75 4.36 3.85 2rm9A1 GLN 16 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 2rm9A1 GLN 16 HG3 -0.01 0.00 0.03 -0.04 2.39 2.38 2rm9A1 GLN 16 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 2rm9A1 GLN 16 HE22 -0.01 -0.08 -0.03 -0.04 7.69 7.54 2rm9A1 GLN 16 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.18 2rm9A1 GLN 16 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 2rm9A1 GLU 17 H -0.01 0.66 -0.10 -0.55 8.60 8.61 2rm9A1 GLU 17 HA -0.00 -0.01 0.46 -0.75 4.29 3.98 2rm9A1 GLU 17 HB3 -0.00 -0.02 -0.04 -0.04 1.99 1.88 2rm9A1 GLU 17 HG3 -0.00 -0.05 -0.00 -0.04 2.34 2.24 2rm9A1 GLU 17 HB2 -0.00 0.03 0.02 -0.04 2.09 2.09 2rm9A1 GLU 17 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 2rm9A1 LYS 18 H -0.00 0.57 -0.11 -0.55 8.42 8.32 2rm9A1 LYS 18 HA -0.00 -0.03 0.51 -0.75 4.32 4.04 2rm9A1 LYS 18 HB3 -0.00 -0.24 0.20 -0.04 1.79 1.71 2rm9A1 LYS 18 HG3 -0.00 -0.04 0.10 -0.04 1.46 1.48 2rm9A1 LYS 18 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2rm9A1 LYS 18 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 2rm9A1 LYS 18 HB2 -0.00 0.07 0.20 -0.04 1.87 2.09 2rm9A1 LYS 18 HG2 -0.00 -0.10 0.07 -0.04 1.46 1.38 2rm9A1 LYS 18 HD2 -0.00 -0.07 0.03 -0.04 1.69 1.61 2rm9A1 LYS 18 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 2rm9A1 GLU 19 H -0.00 0.04 0.09 -0.55 8.60 8.18 2rm9A1 GLU 19 HA -0.00 -0.08 0.34 -0.75 4.29 3.80 2rm9A1 GLU 19 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.90 2rm9A1 GLU 19 HG3 -0.00 0.14 -0.17 -0.04 2.34 2.26 2rm9A1 GLU 19 HB2 -0.00 0.40 0.07 -0.04 2.09 2.52 2rm9A1 GLU 19 HG2 -0.00 -0.11 -0.00 -0.04 2.34 2.18 2rm9A1 LYS 20 H -0.00 0.83 0.33 -0.55 8.42 9.02 2rm9A1 LYS 20 HA -0.00 -0.02 0.35 -0.75 4.32 3.89 2rm9A1 LYS 20 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.73 2rm9A1 LYS 20 HG3 -0.00 -0.07 0.08 -0.04 1.46 1.42 2rm9A1 LYS 20 HD3 -0.00 0.27 0.15 -0.04 1.68 2.06 2rm9A1 LYS 20 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.89 2rm9A1 LYS 20 HB2 -0.00 0.26 0.20 -0.04 1.87 2.29 2rm9A1 LYS 20 HG2 -0.00 -0.01 0.09 -0.04 1.46 1.50 2rm9A1 LYS 20 HD2 -0.00 -0.15 0.10 -0.04 1.69 1.60 2rm9A1 LYS 20 HE2 -0.00 -0.03 0.04 -0.04 2.99 2.95 2rm9A1 GLN 21 H -0.00 0.19 -0.20 -0.55 8.47 7.91 2rm9A1 GLN 21 HA -0.00 0.06 0.39 -0.75 4.36 4.05 2rm9A1 GLN 21 HB3 -0.00 -0.03 -0.07 -0.04 2.02 1.87 2rm9A1 GLN 21 HG3 -0.00 0.00 0.03 -0.04 2.39 2.38 2rm9A1 GLN 21 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2rm9A1 GLN 21 HE22 -0.00 0.04 0.02 -0.04 7.69 7.71 2rm9A1 GLN 21 HB2 -0.00 -0.03 0.04 -0.04 2.15 2.12 2rm9A1 GLN 21 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 2rm9A1 GLN 22 H -0.00 -0.10 -0.43 -0.55 8.47 7.38 2rm9A1 GLN 22 HA -0.00 -0.00 0.21 -0.75 4.36 3.81 2rm9A1 GLN 22 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.06 2rm9A1 GLN 22 HG3 -0.00 -0.00 0.04 -0.04 2.39 2.38 2rm9A1 GLN 22 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.92 2rm9A1 GLN 22 HE22 -0.00 0.04 -0.04 -0.04 7.69 7.64 2rm9A1 GLN 22 HB2 -0.00 -0.11 0.12 -0.04 2.15 2.12 2rm9A1 GLN 22 HG2 -0.00 0.02 0.05 -0.04 2.40 2.43 2rm9A1 ALA 23 H -0.00 0.11 0.08 -0.55 8.40 8.04 2rm9A1 ALA 23 HA -0.00 -0.01 0.44 -0.75 4.34 4.02 2rm9A1 ALA 23 HB3 -0.00 0.09 0.06 -0.04 1.41 1.52 2rm9A1 GLU 24 H -0.00 1.01 0.30 -0.55 8.60 9.35 2rm9A1 GLU 24 HA -0.00 0.00 0.50 -0.75 4.29 4.03 2rm9A1 GLU 24 HB2 -0.00 0.15 0.22 -0.04 2.09 2.41 2rm9A1 GLU 24 HB3 -0.00 0.07 0.06 -0.04 1.99 2.08 2rm9A1 GLU 24 HG2 -0.00 0.01 0.08 -0.04 2.34 2.39 2rm9A1 GLU 24 HG3 -0.00 -0.03 0.11 -0.04 2.34 2.38 2rm9A1 ASN 25 H -0.00 0.06 -0.77 -0.55 8.53 7.27 2rm9A1 ASN 25 HA -0.00 0.23 0.89 -0.75 4.76 5.13 2rm9A1 ASN 25 HB3 -0.00 -0.07 0.08 -0.04 2.79 2.75 2rm9A1 ASN 25 HD21 -0.00 0.17 -0.04 -0.04 7.03 7.12 2rm9A1 ASN 25 HD22 -0.00 -0.03 -0.04 -0.04 7.74 7.63 2rm9A1 ASN 25 HB2 -0.00 0.32 -0.11 -0.04 2.88 3.04 2rm9A1 ASN 26 H -0.00 0.42 -0.28 -0.55 8.53 8.13 2rm9A1 ASN 26 HA -0.00 0.28 1.02 -0.75 4.76 5.30 2rm9A1 ASN 26 HB3 -0.00 0.07 -0.02 -0.04 2.79 2.80 2rm9A1 ASN 26 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 2rm9A1 ASN 26 HD22 -0.00 0.05 0.02 -0.04 7.74 7.77 2rm9A1 ASN 26 HB2 -0.00 -0.05 0.19 -0.04 2.88 2.97 2rm9A1 LYS 27 H -0.00 0.43 0.16 -0.55 8.42 8.46 2rm9A1 LYS 27 HA -0.00 0.06 0.36 -0.75 4.32 3.98 2rm9A1 LYS 27 HB2 -0.00 0.03 0.09 -0.04 1.87 1.95 2rm9A1 LYS 27 HB3 -0.00 0.08 0.15 -0.04 1.79 1.98 2rm9A1 LYS 27 HG2 -0.00 -0.04 -0.21 -0.04 1.46 1.17 2rm9A1 LYS 27 HG3 -0.00 0.03 -0.09 -0.04 1.46 1.36 2rm9A1 LYS 27 HD2 -0.00 0.12 0.14 -0.04 1.69 1.91 2rm9A1 LYS 27 HD3 -0.00 0.27 -0.02 -0.04 1.68 1.88 2rm9A1 LYS 27 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 2rm9A1 LYS 27 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 2rm9A1 LEU 28 H -0.00 0.02 -0.84 -0.55 8.37 7.00 2rm9A1 LEU 28 HA -0.00 0.12 0.41 -0.75 4.35 4.12 2rm9A1 LEU 28 HB3 -0.00 0.03 -0.02 -0.04 1.64 1.61 2rm9A1 LEU 28 HG -0.00 -0.01 -0.08 -0.04 1.64 1.50 2rm9A1 LEU 28 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.79 2rm9A1 LEU 28 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2rm9A1 LEU 28 HB2 -0.00 0.04 -0.13 -0.04 1.64 1.51 2rm9A1 LEU 29 H -0.00 0.39 -0.13 -0.55 8.37 8.08 2rm9A1 LEU 29 HA -0.00 0.10 0.54 -0.75 4.35 4.24 2rm9A1 LEU 29 HB3 -0.00 -0.01 0.14 -0.04 1.64 1.73 2rm9A1 LEU 29 HG -0.00 0.13 0.01 -0.04 1.64 1.74 2rm9A1 LEU 29 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.71 2rm9A1 LEU 29 HD23 -0.00 -0.02 0.09 -0.04 0.89 0.91 2rm9A1 LEU 29 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.69 2rm9A1 LEU 30 H -0.00 0.34 -0.23 -0.55 8.37 7.94 2rm9A1 LEU 30 HA -0.00 0.01 0.32 -0.75 4.35 3.92 2rm9A1 LEU 30 HB3 -0.00 0.06 -0.07 -0.04 1.64 1.59 2rm9A1 LEU 30 HG -0.00 -0.00 -0.01 -0.04 1.64 1.58 2rm9A1 LEU 30 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 2rm9A1 LEU 30 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 2rm9A1 LEU 30 HB2 -0.00 -0.06 0.05 -0.04 1.64 1.59 2rm9A1 ASP 31 H -0.00 0.20 -0.75 -0.55 8.40 7.30 2rm9A1 ASP 31 HA -0.00 0.04 0.20 -0.75 4.63 4.12 2rm9A1 ASP 31 HB3 -0.00 0.25 0.13 -0.04 2.70 3.04 2rm9A1 ASP 31 HB2 -0.00 0.00 0.10 -0.04 2.71 2.78 2rm9A1 ILE 33 H -0.00 0.59 -0.09 -0.55 8.25 8.20 2rm9A1 ILE 33 HA -0.00 -0.11 0.13 -0.75 4.18 3.44 2rm9A1 ILE 33 HB -0.00 0.07 0.02 -0.04 1.89 1.94 2rm9A1 ILE 33 HG13 -0.00 -0.12 -0.06 -0.04 1.21 0.99 2rm9A1 ILE 33 HG23 -0.00 -0.03 -0.01 -0.04 0.93 0.85 2rm9A1 ILE 33 HD13 -0.00 -0.03 0.02 -0.04 0.88 0.83 2rm9A1 ILE 33 HG12 -0.00 0.12 0.07 -0.04 1.49 1.64